From 2b421cb97324bd9e321dc193868d5fdf5825eeef Mon Sep 17 00:00:00 2001 From: k-yoshimi Date: Wed, 24 May 2017 23:22:10 +0900 Subject: [PATCH 01/17] #159 modify pairhop for ComplexUHF --- src/ComplexUHF/readdef.c | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/src/ComplexUHF/readdef.c b/src/ComplexUHF/readdef.c index cedbca71..e9305b53 100644 --- a/src/ComplexUHF/readdef.c +++ b/src/ComplexUHF/readdef.c @@ -283,6 +283,7 @@ int ReadDefFileNInt( case KWPairHop: cerr = ReadBuffInt(fp, &X->NPairHopping); + X->NPairHopping*=2; break; case KWExchange: @@ -522,12 +523,15 @@ int ReadDefFileIdxPara( /*pairhop.def---------------------------------------*/ if (X->NPairHopping > 0) { while (fscanf(fp, "%d %d %lf\n", - &(X->PairHopping[idx][0]), - &(X->PairHopping[idx][1]), - &(X->ParaPairHopping[idx])) != EOF) { + &(X->PairHopping[2*idx][0]), + &(X->PairHopping[2*idx][1]), + &(X->ParaPairHopping[2*idx])) != EOF) { + X->PairHopping[2*idx+1][0]=X->PairHopping[2*idx][1]; + X->PairHopping[2*idx+1][1]=X->PairHopping[2*idx][0]; + X->ParaPairHopping[2*idx+1]=X->ParaPairHopping[2*idx]; idx++; } - if (idx != X->NPairHopping) { + if (idx != X->NPairHopping/2) { info = ReadDefFileError(defname); } } From 7b4aa05fb915a0fd949242d7eab01c00dc5dfe3c Mon Sep 17 00:00:00 2001 From: mitsuaki1987 Date: Fri, 26 May 2017 15:45:21 +0900 Subject: [PATCH 02/17] Unify to HPhi cb2556c49a470cddcc09e24c28bff2cda0ea6e31 --- src/StdFace/StdFace_ModelUtil.h | 2 +- src/StdFace/StdFace_main.c | 61 +++--- src/StdFace/StdFace_vals.h | 353 ++++++++++++++++++++------------ 3 files changed, 253 insertions(+), 163 deletions(-) diff --git a/src/StdFace/StdFace_ModelUtil.h b/src/StdFace/StdFace_ModelUtil.h index 4be8a7c3..0b2a63ad 100644 --- a/src/StdFace/StdFace_ModelUtil.h +++ b/src/StdFace/StdFace_ModelUtil.h @@ -18,7 +18,7 @@ along with this program. If not, see . #include #include -void StdFace_exit(int errorcode /**< [in]*/); +void StdFace_exit(int errorcode); void StdFace_intr(struct StdIntList *StdI, double complex intr0, int site1, int spin1, int site2, int spin2, diff --git a/src/StdFace/StdFace_main.c b/src/StdFace/StdFace_main.c index 0a1da8e3..a2ce8d3d 100644 --- a/src/StdFace/StdFace_main.c +++ b/src/StdFace/StdFace_main.c @@ -15,6 +15,11 @@ GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . */ +/**@file +@brief Read Input file and write files for Expert mode. + Initialize variables. + Check parameters. +*/ #include #include #include @@ -26,8 +31,9 @@ along with this program. If not, see . #if defined(_HPhi) /** - * Set Largevalue for TPQ - */ +@brief Set Largevalue (StdIntList::LargeValue) for TPQ. + Sum absolute-value of all one- and two- body terms. +*/ static void StdFace_LargeValue(struct StdIntList *StdI) { int ktrans, kintr; double LargeValue0; @@ -58,17 +64,18 @@ static void StdFace_LargeValue(struct StdIntList *StdI) { StdFace_PrintVal_d("LargeValue", &StdI->LargeValue, LargeValue0); }/*static void StdFace_LargeValue*/ /** - * - * Print calcmod.def - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print calcmod.def +@author Mitsuaki Kawamura (The University of Tokyo) + +*/ static void PrintCalcMod(struct StdIntList *StdI) { FILE *fp; int iCalcType, iCalcModel, iRestart, iCalcSpec, iCalcEigenvec, iInitialVecTpye, InputEigenVec, OutputEigenVec; - + /* + First, check all parameters and exit if invalid parameters + */ fprintf(stdout, "\n @ CalcMod\n\n"); /* Method @@ -91,30 +98,30 @@ static void PrintCalcMod(struct StdIntList *StdI) else{ fprintf(stdout, "\n ERROR ! Unsupported Solver : %s\n", StdI->method); StdFace_exit(-1); - } + }/*if (strcmp(StdI->method, METHODS) != 0*/ /* Model */ if (strcmp(StdI->model, "hubbard") == 0) { if (StdI->lGC == 0)iCalcModel = 0; else iCalcModel = 3; - } + }/*if (strcmp(StdI->model, "hubbard") == 0)*/ else if (strcmp(StdI->model, "spin") == 0) { if (StdI->lGC == 0)iCalcModel = 1; else iCalcModel = 4; - } - if (strcmp(StdI->model, "kondo") == 0) { + }/*if (strcmp(StdI->model, "spin") == 0)*/ + else if (strcmp(StdI->model, "kondo") == 0) { if (StdI->lGC == 0)iCalcModel = 2; else iCalcModel = 5; - } + }/*if (strcmp(StdI->model, "kondo") == 0)*/ /* - Restart + Restart */ if (strcmp(StdI->Restart, "****") == 0) { strcpy(StdI->Restart, "none\0"); fprintf(stdout, " Restart = none ###### DEFAULT VALUE IS USED ######\n"); iRestart = 0; - } + }/*if (strcmp(StdI->Restart, "****") == 0)*/ else { fprintf(stdout, " Restart = %s\n", StdI->Restart); if (strcmp(StdI->Restart, "none") == 0) iRestart = 0; @@ -125,7 +132,7 @@ static void PrintCalcMod(struct StdIntList *StdI) fprintf(stdout, "\n ERROR ! Restart Mode : %s\n", StdI->Restart); StdFace_exit(-1); } - } + }/*if (strcmp(StdI->Restart, "****") != 0)*/ /* InitialVecType */ @@ -133,7 +140,7 @@ static void PrintCalcMod(struct StdIntList *StdI) strcpy(StdI->InitialVecType, "c\0"); fprintf(stdout, " InitialVecType = c ###### DEFAULT VALUE IS USED ######\n"); iInitialVecTpye = 0; - } + }/*if (strcmp(StdI->InitialVecType, "****") == 0)*/ else { fprintf(stdout, " InitialVecType = %s\n", StdI->InitialVecType); if (strcmp(StdI->InitialVecType, "c") == 0) iInitialVecTpye = 0; @@ -142,7 +149,7 @@ static void PrintCalcMod(struct StdIntList *StdI) fprintf(stdout, "\n ERROR ! Restart Mode : %s\n", StdI->Restart); StdFace_exit(-1); } - } + }/*if (strcmp(StdI->InitialVecType, "****") != 0)*/ /* EigenVecIO */ @@ -151,7 +158,7 @@ static void PrintCalcMod(struct StdIntList *StdI) if (strcmp(StdI->EigenVecIO, "****") == 0) { strcpy(StdI->EigenVecIO, "none\0"); fprintf(stdout, " EigenVecIO = none ###### DEFAULT VALUE IS USED ######\n"); - } + }/*if (strcmp(StdI->EigenVecIO, "****") == 0)*/ else { fprintf(stdout, " EigenVecIO = %s\n", StdI->EigenVecIO); if (strcmp(StdI->EigenVecIO, "none") == 0) InputEigenVec = 0; @@ -160,12 +167,12 @@ static void PrintCalcMod(struct StdIntList *StdI) else if (strcmp(StdI->EigenVecIO, "inout") == 0) { InputEigenVec = 1; OutputEigenVec = 1; - } + }/*if (strcmp(StdI->EigenVecIO, "inout") == 0)*/ else { fprintf(stdout, "\n ERROR ! EigenVecIO Mode : %s\n", StdI->Restart); StdFace_exit(-1); } - } + }/*if (strcmp(StdI->EigenVecIO, "****") != 0)*/ /* CalcSpec */ @@ -173,7 +180,7 @@ static void PrintCalcMod(struct StdIntList *StdI) strcpy(StdI->CalcSpec, "none\0"); fprintf(stdout, " CalcSpec = none ###### DEFAULT VALUE IS USED ######\n"); iCalcSpec = 0; - } + }/*if (strcmp(StdI->CalcSpec, "****") == 0)*/ else { fprintf(stdout, " CalcSpec = %s\n", StdI->CalcSpec); if (strcmp(StdI->CalcSpec, "none") == 0) iCalcSpec = 0; @@ -186,7 +193,7 @@ static void PrintCalcMod(struct StdIntList *StdI) fprintf(stdout, "\n ERROR ! CalcSpec : %s\n", StdI->CalcSpec); StdFace_exit(-1); } - } + }/*if (strcmp(StdI->CalcSpec, "****") != 0)*/ fp = fopen("calcmod.def", "w"); fprintf(fp, "#CalcType = 0:Lanczos, 1:TPQCalc, 2:FullDiag, 3:CG\n"); @@ -206,11 +213,9 @@ static void PrintCalcMod(struct StdIntList *StdI) fprintf(stdout, " calcmod.def is written.\n\n"); }/*static void PrintCalcMod*/ /** - * - * Print single.def or pair.def - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print single.def or pair.def +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void PrintExcitation(struct StdIntList *StdI) { FILE *fp; int NumOp, spin[2][2], isite, ispin, icell, itau; diff --git a/src/StdFace/StdFace_vals.h b/src/StdFace/StdFace_vals.h index 209af9eb..d0607451 100644 --- a/src/StdFace/StdFace_vals.h +++ b/src/StdFace/StdFace_vals.h @@ -15,168 +15,253 @@ GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . */ +/**@file +@brief Variables used in the Standard mode. +These variables are passed as a pointer of the structure(StdIntList). +*/ #include struct StdIntList { /* Initial (undefined) */ - int NaN_i; + int NaN_i;/**<@brief It is used for initializing input parameter. + This means that a parameter wich is not specified in input file. + Set in StdFace_ResetVals().*/ /* Parameters for LATTICE */ - char lattice[256]; - double a; /**< The lattice constant */ - double length[3]; - int L; - int W; - int Height; - double direct[3][3]; - int box[3][3]; - int rbox[3][3]; - int NCell; - int **Cell; - int NsiteUC; - double **tau; + char lattice[256];/**<@brief Name of lattice. Input parameter.*/ + double a; /**<@brief The lattice constant. Input parameter.*/ + double length[3];/**<@brief Anisotropic lattice constant, + input parameter wlength, llength, hlength.*/ + int W;/**<@brief Number of sites along the 1st axis, input parameter.*/ + int L;/**<@brief Number of sites along the 2nd axis, input parameter.*/ + int Height;/**<@brief Number of sites along the 3rd axis, input parameter.*/ + double direct[3][3];/**<@brief The unit direct lattice vector. + Set in StdFace_InitSite().*/ + int box[3][3];/**<@brief The shape of the super-cell. Input parameter + a0W, a0L, a0H, etc. or defined from StdIntList::W, etc. in + StdFace_InitSite().*/ + int rbox[3][3];/**<@brief The inversion of StdIntList::box. + Set in StdFace_InitSite().*/ + int NCell;/**<@brief The number of the unit cell in the super-cell + (determinant of StdIntList::box). Set in StdFace_InitSite().*/ + int **Cell;/**<@brief [StdIntList][3] The cell position in the fractional + coordinate. Malloc and Set in StdFace_InitSite().*/ + int NsiteUC;/**<@brief Number of sites in the unit cell. Defined in the + beginning of each lattice function*/ + double **tau;/**<@brief Cell-internal site position in the fractional + coordinate. Defined in the beginning of each lattice function*/ /* Parameters for MODEL */ - char model[256]; - double mu; - double complex t; - double complex tp; - double complex t0; - double complex t0p; - double complex t1; - double complex t1p; - double complex t2; - double complex t2p; - double complex tpp; - double U; - double V; - double Vp; - double V0; - double V0p; - double V1; - double V1p; - double V2; - double V2p; - double Vpp; + char model[256];/**<@brief Name of model, input parameter*/ + double mu;/**<@brief Chemical potential, input parameter*/ + double complex t;/**<@brief Nearest-neighbor hopping, input parameter*/ + double complex tp;/**<@brief 2nd-nearest hopping, input parameter*/ + double complex t0;/**<@brief Anisotropic hopping (1st), input parameter*/ + double complex t0p;/**<@brief Anisotropic hopping (2nd), input parameter*/ + double complex t1;/**<@brief Anisotropic hopping (1st), input parameter*/ + double complex t1p;/**<@brief Anisotropic hopping (2nd), input parameter*/ + double complex t2;/**<@brief Anisotropic hopping (1st), input parameter*/ + double complex t2p;/**<@brief Anisotropic hopping (2nd), input parameter*/ + double complex tpp;/**<@brief 3rd-nearest hopping, input parameter*/ + double U;/**<@brief On-site Coulomb potential, input parameter*/ + double V;/**<@brief Off-site Coulomb potential (1st), input parameter*/ + double Vp;/**<@brief Off-site Coulomb potential (2nd), input parameter*/ + double V0;/**<@brief Anisotropic Coulomb potential (1st), input parameter*/ + double V0p;/**<@brief Anisotropic Coulomb potential (2nd), input parameter*/ + double V1;/**<@brief Anisotropic Coulomb potential (1st), input parameter*/ + double V1p;/**<@brief Anisotropic Coulomb potential (2nd), input parameter*/ + double V2;/**<@brief Anisotropic Coulomb potential (1st), input parameter*/ + double V2p;/**<@brief Anisotropic Coulomb potential (2nd), input parameter*/ + double Vpp;/**<@brief Off-site Coulomb potential (3rd), input parameter*/ /**/ - double JAll; - double JpAll; - double J0All; - double J0pAll; - double J1All; - double J1pAll; - double J2All; - double J2pAll; - double JppAll; - double J[3][3]; - double Jp[3][3]; - double J0[3][3]; - double J0p[3][3]; - double J1[3][3]; - double J1p[3][3]; - double J2[3][3]; - double J2p[3][3]; - double Jpp[3][3]; - double D[3][3]; - double h; - double Gamma; - double K; + double JAll;/**<@brief Isotropic, diagonal spin coupling (1st Near.), + input parameter J.*/ + double JpAll;/**<@brief Isotropic, diagonal spin coupling (2nd Near), + input parameter Jp.*/ + double J0All;/**<@brief Anisotropic, diagonal spin coupling (1nd Near), + input parameter J0.*/ + double J0pAll;/**<@brief Anisotropic, diagonal spin coupling (2nd Near), + input parameter J0'.*/ + double J1All;/**<@brief Anisotropic, diagonal spin coupling (1nd Near), + input parameter J1.*/ + double J1pAll;/**<@brief Anisotropic, diagonal spin coupling (2nd Near), + input parameter J1'.*/ + double J2All;/**<@brief Anisotropic, diagonal spin coupling (1nd Near), + input parameter J2.*/ + double J2pAll;/**<@brief Anisotropic, diagonal spin coupling (2nd Near), + input parameter J2'.*/ + double JppAll;/**<@brief Isotropic, diagonal spin coupling (3rd Near), + input parameter J''.*/ + double J[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (1st Near.), input parameter Jx, Jy, Jz, Jxy, etc.*/ + double Jp[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (2nd Near.), input parameter J'x, J'y, J'z, J'xy, etc.*/ + double J0[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (1st Near.), input parameter J0x, J0y, J0z, J0xy, etc. + or set in StdFace_InputSpinNN().*/ + double J0p[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (2nd Near.), input parameter J0'x, J0'y, J0'z, J0'xy, etc. + or set in StdFace_InputSpin().*/ + double J1[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (1st Near.), input parameter J1x, J1y, J1z, J1xy, etc. + or set in StdFace_InputSpinNN().*/ + double J1p[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (2nd Near.), input parameter J1'x, J1'y, J1'z, J1'xy, etc. + or set in StdFace_InputSpin().*/ + double J2[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (1st Near.), input parameter J2x, J2y, J2z, J2xy, etc. + or set in StdFace_InputSpinNN().*/ + double J2p[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (2nd Near.), input parameter J2'x, J2'y, J2'z, J2'xy, etc. + or set in StdFace_InputSpin().*/ + double Jpp[3][3];/**<@brief Isotropic, diagonal/off-diagonal spin coupling + (3rd Near.), input parameter J''x, J''y, J''z, J''xy, etc.*/ + double D[3][3];/**<@brief Coefficient for @f${\hat S}_{i z} {\hat S}_{i z}@f$ + input parameter D. Only D[2][2] is used.*/ + double h;/**<@brief Longitudinal magnetic field, input parameter.*/ + double Gamma;/**<@brief Transvars magnetic field, input parameter.*/ + double K;/**<@brief 4-spin term. Not used.*/ /* Phase for the boundary */ - double pi180; - double phase[3]; - double complex ExpPhase[3]; - int AntiPeriod[3]; + double pi180;/**<@brief @f$\pi/180@f$, set in StdFace_ResetVals().*/ + double phase[3];/**<@brief Boundary phase, input parameter phase0, etc.*/ + double complex ExpPhase[3];/**<@brief @f$\exp(i \pi {\rm phase}/180)@f$.*/ + int AntiPeriod[3];/**<@brief If corresponding StdIntList::phase = 180, + it becomes 1.*/ /* Transfer, Interaction, Locspin */ - int nsite; - int *locspinflag; - int ntrans; - int Ltrans; - int **transindx; - double complex *trans; - int nintr; - int Lintr; - int **intrindx; - double complex *intr; - int NCintra; - int LCintra; - int **CintraIndx; - double *Cintra; - int NCinter; - int LCinter; - int **CinterIndx; - double *Cinter; - int NHund; - int LHund; - int **HundIndx; - double *Hund; - int NEx; - int LEx; - int **ExIndx; - double *Ex; - int NPairLift; - int LPairLift; - int **PLIndx; - double *PairLift; + int nsite;/**@brief Number of sites, set in the each lattice file.*/ + int *locspinflag;/**@brief [StdIntList::nsite] LocSpin in Expert mode, + malloc and set in each lattice file.*/ + int ntrans;/**@brief Number of transfer, counted in each lattice file.*/ + int Ltrans;/**@brief Print trans.def or not, set in PrintTrans().*/ + int **transindx;/**@brief [StdIntList::ntrans][4] Site/spin indices of + one-body term, malloc in StdFace_MallocInteractions() + and set in StdFace_trans().*/ + double complex *trans;/**@brief [StdIntList::ntrans] Coefficient of + one-body term, malloc in StdFace_MallocInteractions() + and set in StdFace_trans().*/ + int nintr;/**@brief Number of InterAll, counted in each lattice file.*/ + int Lintr;/**@brief Print interall.def or not, set in PrintInteractions().*/ + int **intrindx;/**@brief [StdIntList::nintr][8] Site/spin indices of + two-body term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + double complex *intr;/**@brief [StdIntList::nintr] Coefficient of general + two-body term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + int NCintra;/**@brief Number of intra-site Coulomb interaction, + counted in each lattice file.*/ + int LCintra;/**@brief Print coulombintra.def or not, set in PrintInteractions().*/ + int **CintraIndx;/**@brief [StdIntList::NCintra][1] Site indices of + intra-site Coulomb term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + double *Cintra;/**@brief [StdIntList::NCintra] Coefficient of intra-site + Coulomb term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + int NCinter;/**@brief Number of inter-site Coulomb interaction, + counted in each lattice file.*/ + int LCinter;/**@brief Print coulombinter.def or not, set in PrintInteractions().*/ + int **CinterIndx;/**@brief [StdIntList::NCinter][2] Site indices of + inter-site Coulomb term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + double *Cinter;/**@brief [StdIntList::NCinter] Coefficient of inter-site + Coulomb term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + int NHund;/**@brief Number of Hund term, counted in each lattice file.*/ + int LHund;/**@brief Print hund.def or not, set in PrintInteractions().*/ + int **HundIndx;/**@brief [StdIntList::NHund][2] Site indices of + Hund term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + double *Hund;/**@brief [StdIntList::NHund] Coefficient of Hund term, + malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + int NEx;/**@brief Number of exchange term, counted in each lattice file.*/ + int LEx;/**@brief Print exchange.def or not, set in PrintInteractions().*/ + int **ExIndx;/**@brief [StdIntList::NEx][2] Site indices of + exchange term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + double *Ex;/**@brief [StdIntList::NEx] Coefficient of exchange term, + malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + int NPairLift;/**@brief Number of pair-lift term, counted in each lattice file.*/ + int LPairLift;/**@brief Print pairlift.def or not, set in PrintInteractions().*/ + int **PLIndx;/**@brief [StdIntList::NPairLift][2] Site indices of + pair-lift term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ + double *PairLift;/**@brief [StdIntList::NPairLift] Coefficient of + pair-lift term, malloc in StdFace_MallocInteractions() + and set in StdFace_intr().*/ int lBoost; /* Calculation conditions */ - int lGC; - int nelec; - int S2; - char outputmode[256]; - char CDataFileHead[256]; - int Sz2; - int ioutputmode; + int lGC;/**@brief Switch for computing Grandcanonical ensemble(== 1). + Setted in StdFace_main() after all keywords are read.*/ + int nelec;/**@brief Number of electrons, input from file.*/ + int S2;/**@brief Total spin |S| of a local spin, input from file.*/ + char outputmode[256];/**@brief Select amount of correlation function, + input from file.*/ + char CDataFileHead[256];/**@brief String fron tof the output files, + input from file*/ + int Sz2;/**@brief Total Sz, input from file.*/ + int ioutputmode;/**@brief Switch associated to StdIntList::outputmode*/ /* Wannier90 mode */ - char W90_hr[256]; - char W90_geom[256]; - int W90_nt; - int **W90_indx; - double complex *W90_t; - double W90_cutoff; + char W90_hr[256];/**@brief Name of hopping parameter file from wannier90, + input from file.*/ + char W90_geom[256];/**@brief Name of geometry file from wannier90 converter, + input from file.*/ + int W90_nt;/**@brief Number of transfer in wannier90 HR file.*/ + int **W90_indx;/**@brief [StdIntList::W90_nt][5] Hopping index, + malloc in read_W90().*/ + double complex *W90_t;/**@brief [StdIntList::W90_nt] Hopping parameter, + malloc in read_W90().*/ + double W90_cutoff;/**@brief Cutoof for the hopping in wannier90, input from file*/ #if defined(_HPhi) - /*HPhi modpara*/ - char method[256]; - char Restart[256]; - char InitialVecType[256]; - char EigenVecIO[256]; - int FlgTemp; - int Lanczos_max; - int initial_iv; - int nvec; - int exct; - int LanczosEps; - int LanczosTarget; - int NumAve; - int ExpecInterval; - double LargeValue; - /*Boost*/ - int ***list_6spin_pair; - int **list_6spin_star; - int num_pivot; - int ishift_nspin; + /* + HPhi modpara + */ + char method[256];/**@brief The name of method, input from file.*/ + char Restart[256];/**@brief The name of restart mode, input from file.*/ + char InitialVecType[256];/**@brief The name of initialguess-type, input from file.*/ + char EigenVecIO[256];/**@brief The name of I/O mode for eigenvector, input from file*/ + int FlgTemp;/**@brief */ + int Lanczos_max;/**@brief The maxixmum number of iterations, input from file*/ + int initial_iv; /**@brief the number for generating random number, input from file.*/ + int nvec;/**@brief */ + int exct;/**@brief The number of eigenvectors to be computed. input from file*/ + int LanczosEps;/**@brief Convergence threshold for the Lanczos method.*/ + int LanczosTarget;/**@brief Which eigenvector is used for the convergence check.*/ + int NumAve;/**@brief Number of trials for TPQ calculation.*/ + int ExpecInterval;/**@brief Interval for the iteration when the expectation + value is computed.*/ + double LargeValue;/**@brief The shift parameter for the TPQ calculation.*/ + /* + Boost + */ + int ***list_6spin_pair;/**@brief */ + int **list_6spin_star;/**@brief */ + int num_pivot;/**@brief */ + int ishift_nspin;/**@brief */ /*Spectrum*/ - char CalcSpec[256]; - char SpectrumType[256]; - int Nomega; - double OmegaMax; - double OmegaMin; - double OmegaIm; - double SpectrumQL; - double SpectrumQW; - double SpectrumQH; - int SpectrumBody; + char CalcSpec[256];/**@brief The name of mode for spectrum, input from file.*/ + char SpectrumType[256];/**@brief The type of mode for spectrum, input from file.*/ + int Nomega;/**@brief Number of frequencies, input from file.*/ + double OmegaMax;/**@brief Maximum of frequency for spectrum, input from file.*/ + double OmegaMin;/**@brief Minimum of frequency for spectrum, input from file.*/ + double OmegaIm;/**@brief Imaginary part of frequency.*/ + double SpectrumQL;/**@brief wavenumver (q-vector) in fractional coordinate*/ + double SpectrumQW;/**@brief wavenumver (q-vector) in fractional coordinate*/ + double SpectrumQH;/**@brief wavenumver (q-vector) in fractional coordinate*/ + int SpectrumBody;/**@brief one- or two-body excitation, defined from + StdIntList::SpectrumType*/ #elif defined(_mVMC) /*mVMC modpara*/ char CParaFileHead[256]; From aa3381f8cd15daa47c7f52a915790f79aacd127b Mon Sep 17 00:00:00 2001 From: mitsuaki1987 Date: Sat, 27 May 2017 01:00:53 +0900 Subject: [PATCH 03/17] Some speedup in generating greentwo.def --- src/StdFace/StdFace_main.c | 360 +++++++++++++++++++------------------ src/StdFace/StdFace_vals.h | 70 ++++---- 2 files changed, 223 insertions(+), 207 deletions(-) diff --git a/src/StdFace/StdFace_main.c b/src/StdFace/StdFace_main.c index a2ce8d3d..17cb1824 100644 --- a/src/StdFace/StdFace_main.c +++ b/src/StdFace/StdFace_main.c @@ -350,9 +350,10 @@ static void PrintExcitation(struct StdIntList *StdI) { }/*static void PrintExcitation()*/ #elif defined(_mVMC) -/* - * Output Orbital index (up-down) - */ +/** +@brief Output Anti-parallel orbital index +Free StdIntList::Orb +*/ static void PrintOrb(struct StdIntList *StdI) { FILE *fp; int isite, jsite, iOrb; @@ -386,10 +387,10 @@ static void PrintOrb(struct StdIntList *StdI) { free(StdI->Orb); }/*void PrintOrb*/ /** - * Output OrbitalIdx (up-up & down-down) - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Output parallel orbitalIdx + +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void PrintOrbPara(struct StdIntList *StdI) { FILE *fp; int isite, jsite, NOrbGC, iOrbGC, isite1, jsite1, iorb; @@ -473,9 +474,8 @@ static void PrintOrbPara(struct StdIntList *StdI) { free(AntiOrbGC); }/*static void PrintOrbPara*/ /** - * Output .def file for Gutzwiller - * - */ +@brief Output .def file for Gutzwiller +*/ static void PrintGutzwiller(struct StdIntList *StdI) { FILE *fp; @@ -557,15 +557,16 @@ static void PrintGutzwiller(struct StdIntList *StdI) }/*static void PrintGutzwiller*/ #endif /** - * - * Clear grobal variables in the standard mode - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Clear grobal variables in the standard mode +All variables refered in this function is modified. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void StdFace_ResetVals(struct StdIntList *StdI) { int i, j; double NaN_d; - + /* + NaN is used for not inputed variable + */ NaN_d = 0.0 / 0.0; StdI->NaN_i = 2147483647; /**/ @@ -698,11 +699,10 @@ static void StdFace_ResetVals(struct StdIntList *StdI) { #endif }/*static void StdFace_ResetVals*/ /* - * Make all characters lower - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ -static void Text2Lower(char *value /**< [inout] Keyword or value*/){ +@brief Make all characters lower +@author Mitsuaki Kawamura (The University of Tokyo) +*/ +static void Text2Lower(char *value /**<[inout] @brief Keyword or value*/){ char value2; int valuelen, ii; @@ -713,12 +713,10 @@ static void Text2Lower(char *value /**< [inout] Keyword or value*/){ } }/*static void Text2Lower*/ /** - * - * Remove : space etc. from keyword and value in an iput file - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ -static void TrimSpaceQuote(char *value /**< [inout] Keyword or value*/){ +@brief Remove : space etc. from keyword and value in an iput file +@author Mitsuaki Kawamura (The University of Tokyo) +*/ +static void TrimSpaceQuote(char *value /**<[inout] @brief Keyword or value*/){ char value2[256]; int valuelen, valuelen2, ii; @@ -744,16 +742,15 @@ static void TrimSpaceQuote(char *value /**< [inout] Keyword or value*/){ }/*static void TrimSpaceQuote*/ /** - * - * Store an input value into the valiable (string) - * If duplicated, HPhi will stop. - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Store an input value into the valiable (string) + If duplicated, HPhi will stop. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void StoreWithCheckDup_s( - char *keyword /**< [in] keyword read from the input file*/, - char *valuestring /**< [in] value read from the input file*/, - char *value /**< [out] */) + char *keyword,//!<[in] keyword read from the input file + char *valuestring,//!<[in] value read from the input file + char *value//!<[out] +) { if (strcmp(value, "****") != 0){ fprintf(stdout, "ERROR ! Keyword %s is duplicated ! \n", keyword); @@ -764,17 +761,15 @@ static void StoreWithCheckDup_s( } }/*static void StoreWithCheckDup_s*/ /** - * - * Store an input value into the valiable (string) - * Force string lower. - * If duplicated, HPhi will stop. - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Store an input value into the valiable (string) +Force string lower. If duplicated, HPhi will stop. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void StoreWithCheckDup_sl( - char *keyword /**< [in] keyword read from the input file*/, - char *valuestring /**< [in] value read from the input file*/, - char *value /**< [out] */) + char *keyword,//!<[in] keyword read from the input file + char *valuestring,//!<[in] value read from the input file + char *value//!<[out] +) { if (strcmp(value, "****") != 0) { fprintf(stdout, "ERROR ! Keyword %s is duplicated ! \n", keyword); @@ -786,16 +781,15 @@ static void StoreWithCheckDup_sl( } }/*static void StoreWithCheckDup_sl*/ /** - * - * Store an input value into the valiable (integer) - * If duplicated, HPhi will stop. - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Store an input value into the valiable (integer) +If duplicated, HPhi will stop. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void StoreWithCheckDup_i( - char *keyword /**< [in] keyword read from the input file*/, - char *valuestring /**< [in] value read from the input file*/, - int *value /**< [out] */) + char *keyword,//!<[in] keyword read from the input file + char *valuestring,//!<[in] value read from the input file + int *value//!<[out] +) { int NaN_i = 2147483647; @@ -808,18 +802,16 @@ static void StoreWithCheckDup_i( } }/*static void StoreWithCheckDup_i*/ /** - * - * Store an input value into the valiable (double) - * If duplicated, HPhi will stop. - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Store an input value into the valiable (double) +If duplicated, HPhi will stop. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void StoreWithCheckDup_d( - char *keyword /**< [in] keyword read from the input file*/, - char *valuestring /**< [in] value read from the input file*/, - double *value /**< [out] */) + char *keyword,//!<[in] keyword read from the input file + char *valuestring,//!<[in] value read from the input file + double *value//!<[out] +) { - if (isnan(*value) == 0){ fprintf(stdout, "ERROR ! Keyword %s is duplicated ! \n", keyword); StdFace_exit(-1); @@ -827,19 +819,17 @@ static void StoreWithCheckDup_d( else{ sscanf(valuestring, "%lf", value); } - }/*static void StoreWithCheckDup_d*/ /** - * - * Store an input value into the valiable (Double complex) - * If duplicated, HPhi will stop. - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Store an input value into the valiable (Double complex) + If duplicated, HPhi will stop. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void StoreWithCheckDup_c( - char *keyword /**< [in] keyword read from the input file*/, - char *valuestring /**< [in] value read from the input file*/, - double complex *value /**< [out] */) + char *keyword,//!<[in] keyword read from the input file + char *valuestring,//!<[in] value read from the input file + double complex *value//!<[out] +) { int num; char *valuestring_r, *valuestring_i; @@ -880,11 +870,9 @@ static void StoreWithCheckDup_c( } }/*static void StoreWithCheckDup_c*/ /** - * - * Print the locspin file - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print the locspin file +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void PrintLocSpin(struct StdIntList *StdI) { FILE *fp; int isite, nlocspin; @@ -908,11 +896,9 @@ static void PrintLocSpin(struct StdIntList *StdI) { fprintf(stdout, " locspn.def is written.\n"); }/*static void PrintLocSpin*/ /** - * - * Print the transfer file - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print the transfer file +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void PrintTrans(struct StdIntList *StdI){ FILE *fp; int jtrans, ktrans, ntrans0; @@ -959,11 +945,9 @@ static void PrintTrans(struct StdIntList *StdI){ }/*if (StdI->Ltrans == 1)*/ }/*static void PrintTrans*/ /** - * - * Print namelist.def - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print namelist.def +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void PrintNamelist(struct StdIntList *StdI){ FILE *fp; @@ -1003,11 +987,9 @@ static void PrintNamelist(struct StdIntList *StdI){ fprintf(stdout, " namelist.def is written.\n"); }/*static void PrintNamelist*/ /** - * - * Print modpara.def - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print modpara.def +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void PrintModPara(struct StdIntList *StdI) { FILE *fp; @@ -1079,11 +1061,9 @@ static void PrintModPara(struct StdIntList *StdI) fprintf(stdout, " modpara.def is written.\n"); }/*static void PrintModPara*/ /** - * - * Print greenone.def - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print greenone.def +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void Print1Green(struct StdIntList *StdI) { FILE *fp; @@ -1161,11 +1141,9 @@ static void Print1Green(struct StdIntList *StdI) }/*if (StdI->ioutputmode != 0) */ }/*static void Print1Green*/ /** - * - * Print greentwo.def - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print greentwo.def +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void Print2Green(struct StdIntList *StdI) { FILE *fp; int ngreen, store, igreen; @@ -1177,14 +1155,13 @@ static void Print2Green(struct StdIntList *StdI) { Set Indices of correlation functions */ ngreen = 0; - if (StdI->ioutputmode != 0) { + if (StdI->ioutputmode == 1) { for (store = 0; store < 2; store++) { if (store == 1) { greenindx = (int **)malloc(sizeof(int*) * (ngreen + 1)); - for (igreen = 0; igreen < ngreen; igreen++) { + for (igreen = 0; igreen < ngreen; igreen++) greenindx[igreen] = (int *)malloc(sizeof(int) * 8); - } ngreen = 0; }/*if (store == 1)*/ @@ -1192,8 +1169,71 @@ static void Print2Green(struct StdIntList *StdI) { if (StdI->locspinflag[site1] == 0) S1Max = 1; else S1Max = StdI->locspinflag[site1]; + for (spin1 = 0; spin1 <= S1Max; spin1++) { + for (spin2 = 0; spin2 <= S1Max; spin2++) { + + for (site3 = 0; site3 < StdI->nsite; site3++) { + if (StdI->locspinflag[site3] == 0) S3Max = 1; + else S3Max = StdI->locspinflag[site3]; + for (spin3 = 0; spin3 <= S3Max; spin3++) { + for (spin4 = 0; spin4 <= S3Max; spin4++) { + + if (spin1 - spin2 + spin3 - spin4 == 0) { + if (store == 1) { +#if defined(_mVMC) + if (spin1 != spin2 || spin3 != spin4) + { + greenindx[ngreen][0] = site1; + greenindx[ngreen][1] = spin1; + greenindx[ngreen][2] = site3; + greenindx[ngreen][3] = spin4; + greenindx[ngreen][4] = site3; + greenindx[ngreen][5] = spin3; + greenindx[ngreen][6] = site1; + greenindx[ngreen][7] = spin2; + } + else +#endif + { + greenindx[ngreen][0] = site1; + greenindx[ngreen][1] = spin1; + greenindx[ngreen][2] = site1; + greenindx[ngreen][3] = spin2; + greenindx[ngreen][4] = site3; + greenindx[ngreen][5] = spin3; + greenindx[ngreen][6] = site3; + greenindx[ngreen][7] = spin4; + } + }/*if (store == 1)*/ + ngreen++; + }/*if (spin1 - spin2 + spin3 - spin4 == 0)*/ + + }/*for (spin4 = 0; spin4 <= S3Max; spin4++)*/ + }/*for (spin3 = 0; spin3 <= S3Max; spin3++*/ + }/*for (site3 = 0; site3 < StdI->nsite; site3++)*/ + }/*for (spin2 = 0; spin2 <= S1Max; spin2++)*/ + }/*for (spin1 = 0; spin1 <= S1Max; spin1++)*/ + }/*for (site1 = 0; site1 < StdI->nsite; site1++)*/ + + }/*for (store = 0; store < 2; store++)*/ + }/*if (StdI->ioutputmode == 1)*/ + else if (StdI->ioutputmode == 2) { + for (store = 0; store < 2; store++) { + + if (store == 1) { + greenindx = (int **)malloc(sizeof(int*) * (ngreen + 1)); + for (igreen = 0; igreen < ngreen; igreen++) + greenindx[igreen] = (int *)malloc(sizeof(int) * 8); + ngreen = 0; + }/*if (store == 1)*/ + + for (site1 = 0; site1 < StdI->nsite; site1++) { + + if (StdI->locspinflag[site1] == 0) S1Max = 1; + else S1Max = StdI->locspinflag[site1]; for (spin1 = 0; spin1 <= S1Max; spin1++) { + for (site2 = 0; site2 < StdI->nsite; site2++) { if (StdI->locspinflag[site1] != 0 && StdI->locspinflag[site2] != 0 @@ -1201,14 +1241,14 @@ static void Print2Green(struct StdIntList *StdI) { if (StdI->locspinflag[site2] == 0) S2Max = 1; else S2Max = StdI->locspinflag[site2]; - for (spin2 = 0; spin2 <= S2Max; spin2++) { + for (site3 = 0; site3 < StdI->nsite; site3++) { if (StdI->locspinflag[site3] == 0) S3Max = 1; else S3Max = StdI->locspinflag[site3]; - for (spin3 = 0; spin3 <= S3Max; spin3++) { + for (site4 = 0; site4 < StdI->nsite; site4++) { if (StdI->locspinflag[site3] != 0 && StdI->locspinflag[site4] != 0 @@ -1216,40 +1256,19 @@ static void Print2Green(struct StdIntList *StdI) { if (StdI->locspinflag[site4] == 0) S4Max = 1; else S4Max = StdI->locspinflag[site4]; - for (spin4 = 0; spin4 <= S4Max; spin4++) { - if (StdI->ioutputmode == 2 || - (site1 == site2 && site3 == site4 && - spin1 - spin2 + spin3 - spin4 == 0)) { - if (store == 1) { -#if defined(_mVMC) - if (spin1 != spin2 || spin3 != spin4) - { - greenindx[ngreen][0] = site1; - greenindx[ngreen][1] = spin1; - greenindx[ngreen][2] = site4; - greenindx[ngreen][3] = spin4; - greenindx[ngreen][4] = site3; - greenindx[ngreen][5] = spin3; - greenindx[ngreen][6] = site2; - greenindx[ngreen][7] = spin2; - } - else -#endif - { - greenindx[ngreen][0] = site1; - greenindx[ngreen][1] = spin1; - greenindx[ngreen][2] = site2; - greenindx[ngreen][3] = spin2; - greenindx[ngreen][4] = site3; - greenindx[ngreen][5] = spin3; - greenindx[ngreen][6] = site4; - greenindx[ngreen][7] = spin4; - } - } - ngreen++; - } + if (store == 1) { + greenindx[ngreen][0] = site1; + greenindx[ngreen][1] = spin1; + greenindx[ngreen][2] = site2; + greenindx[ngreen][3] = spin2; + greenindx[ngreen][4] = site3; + greenindx[ngreen][5] = spin3; + greenindx[ngreen][6] = site4; + greenindx[ngreen][7] = spin4; + }/*if (store == 1)*/ + ngreen++; }/*for (spin4 = 0; spin4 <= S4Max; spin4++)*/ }/*for (site4 = 0; site4 < StdI->nsite; site4++)*/ @@ -1261,7 +1280,8 @@ static void Print2Green(struct StdIntList *StdI) { }/*for (site1 = 0; site1 < StdI->nsite; site1++)*/ }/*for (store = 0; store < 2; store++)*/ - + }/*if (StdI->ioutputmode == 2)*/ + if (StdI->ioutputmode != 0) { fp = fopen("greentwo.def", "w"); fprintf(fp, "=============================================\n"); fprintf(fp, "NCisAjsCktAltDC %10d\n", ngreen); @@ -1282,18 +1302,16 @@ static void Print2Green(struct StdIntList *StdI) { free(greenindx[igreen]); } free(greenindx); - }/*if (StdI->ioutputmode != 0)*/ }/*static void Print2Green(struct StdIntList *StdI)*/ /** - * - * Stop HPhi if unsupported model is read - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Stop HPhi if unsupported model is read +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void UnsupportedSystem( - char *model /**< [in]*/, - char *lattice /**< [in]*/) + char *model,//!<[in] + char *lattice//!<[in] +) { fprintf(stdout, "\nSorry, specified combination, \n"); fprintf(stdout, " MODEL : %s \n", model); @@ -1303,11 +1321,9 @@ static void UnsupportedSystem( StdFace_exit(-1); }/*static void UnsupportedSystem*/ /** - * - * Verify outputmode - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Verify outputmode +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void CheckOutputMode(struct StdIntList *StdI) { /* @@ -1341,12 +1357,10 @@ static void CheckOutputMode(struct StdIntList *StdI) } }/*static void CheckOutputMode*/ /** - * - * Summary numerical parameter check the combination of - * the number of sites, total spin, the number of electrons - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Summary numerical parameter check the combination of + the number of sites, total spin, the number of electrons +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void CheckModPara(struct StdIntList *StdI) { @@ -1463,11 +1477,9 @@ static void CheckModPara(struct StdIntList *StdI) }/*else if (strcmp(StdI->model, "kondo") == 0)*/ }/*static void CheckModPara*/ /** - * - * Output .def file for Specific interaction - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Output .def file for Specific interaction +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void PrintInteractions(struct StdIntList *StdI) { FILE *fp; @@ -1767,13 +1779,13 @@ static void PrintInteractions(struct StdIntList *StdI) } }/*static void PrintInteractions*/ /** - * - * Main routine for the standard mode - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ -void StdFace_main(char *fname /**< [in] Input file name for the standard mode */) { - +@brief Main routine for the standard mode +@author Mitsuaki Kawamura (The University of Tokyo) +*/ +void StdFace_main( + char *fname//!<[in] Input file name for the standard mode +) +{ struct StdIntList StdI; FILE *fp; diff --git a/src/StdFace/StdFace_vals.h b/src/StdFace/StdFace_vals.h index d0607451..0b2a995e 100644 --- a/src/StdFace/StdFace_vals.h +++ b/src/StdFace/StdFace_vals.h @@ -264,44 +264,48 @@ struct StdIntList { StdIntList::SpectrumType*/ #elif defined(_mVMC) /*mVMC modpara*/ - char CParaFileHead[256]; - int NVMCCalMode; - int NLanczosMode; - int NDataIdxStart; - int NDataQtySmp; - int NSPGaussLeg; - int NMPTrans; - int NSROptItrStep; - int NSROptItrSmp; - int NSROptFixSmp; - double DSROptRedCut; - double DSROptStaDel; - double DSROptStepDt; - int NVMCWarmUp; - int NVMCInterval; - int NVMCSample; - int NExUpdatePath; - int RndSeed; - int NSplitSize; - int NSPStot; - int NStore; - int NSRCG; - int ComplexType; + char CParaFileHead[256];/**@brief Header of the optimized wavefunction, + input from file*/ + int NVMCCalMode;/**@brief Optimization(=0) or compute correlation + function(=1), input from file.*/ + int NLanczosMode;/**@brief Power Lanczos(=1), input from file*/ + int NDataIdxStart;/**@brief Start index of trials, input from file.*/ + int NDataQtySmp;/**@brief Number of trials, input from file.*/ + int NSPGaussLeg;/**@brief Number of Gauss-Legendre points for spin projection, + input from file.*/ + int NMPTrans;/**@brief Number of translation symmetry*/ + int NSROptItrStep;/**@brief Number of iterations for stocastic reconfiguration*/ + int NSROptItrSmp;/**@brief Number of steps for sampling*/ + int NSROptFixSmp;/**@brief */ + double DSROptRedCut;/**@brief Stocastic reconfiguration parameter, input from file.*/ + double DSROptStaDel;/**@brief Stocastic reconfiguration parameter, input from file.*/ + double DSROptStepDt;/**@brief Stocastic reconfiguration parameter, input from file.*/ + int NVMCWarmUp;/**@brief */ + int NVMCInterval;/**@brief */ + int NVMCSample;/**@brief */ + int NExUpdatePath;/**@brief */ + int RndSeed;/**@brief */ + int NSplitSize;/**@brief */ + int NSPStot;/**@brief */ + int NStore;/**@brief */ + int NSRCG;/**@brief */ + int ComplexType;/**@brief */ /* Sub-lattice */ - int Lsub; - int Wsub; - int Hsub; - int NCellsub; - int boxsub[3][3]; - int rboxsub[3][3]; + int Lsub;/**@brief Sublattice*/ + int Wsub;/**@brief Sublattice*/ + int Hsub;/**@brief Sublattice*/ + int NCellsub;/**@brief Number of cells in a sublattice*/ + int boxsub[3][3];/**@brief Sublattice*/ + int rboxsub[3][3];/**@brief Sublattice*/ /* 2-body part of the trial wavefunction */ - int **Orb; - int **AntiOrb; - int NOrb; - int NSym; + int **Orb;/**@brief [StdIntList::nsite][StdIntList::nsite] Orbital index*/ + int **AntiOrb;/**@brief [StdIntList::nsite][StdIntList::nsite] Anti-periodic switch*/ + int NOrb;/**@brief Number of independent orbital index*/ + int NSym;/**@brief Number of translation symmetries, + Defined from the number of cells in the sub-lattice.*/ #endif }; From 23ecd3b502e4c188fd860d881157f5af0099c2cc Mon Sep 17 00:00:00 2001 From: mitsuaki1987 Date: Thu, 1 Jun 2017 18:18:49 +0900 Subject: [PATCH 04/17] Only add comments, no practical change --- src/StdFace/StdFace_ModelUtil.c | 736 ++++++++++++++++++-------------- src/StdFace/StdFace_main.c | 18 +- 2 files changed, 428 insertions(+), 326 deletions(-) diff --git a/src/StdFace/StdFace_ModelUtil.c b/src/StdFace/StdFace_ModelUtil.c index 50cdf4da..91ca210a 100644 --- a/src/StdFace/StdFace_ModelUtil.c +++ b/src/StdFace/StdFace_ModelUtil.c @@ -15,6 +15,9 @@ GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . */ +/**@file +@brief Various utility for constructing models +*/ #include #include #include @@ -26,12 +29,11 @@ along with this program. If not, see . #endif /** -* -* MPI Abortation wrapper -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief MPI Abortation wrapper +@author Mitsuaki Kawamura (The University of Tokyo) */ -void StdFace_exit(int errorcode /**< [in]*/) +void StdFace_exit(int errorcode//!< [in] +) { int ierr = 0; fflush(stdout); @@ -44,20 +46,20 @@ void StdFace_exit(int errorcode /**< [in]*/) if (ierr != 0) fprintf(stderr, "\n MPI_Finalize() = %d\n\n", ierr); exit(errorcode); } - /** - * - * Add transfer to the list - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Add transfer to the list +set StdIntList::trans and StdIntList::transindx and +increment StdIntList::ntrans +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_trans( struct StdIntList *StdI, - double complex trans0 /**< [in] Hopping integral t, mu, etc. */, - int isite /**< [in] i for c_{i sigma}^dagger*/, - int ispin /**< [in] sigma for c_{i sigma}^dagger*/, - int jsite /**< [in] j for c_{j sigma'}*/, - int jspin /**< [in] sigma' for c_{j sigma'}*/) + double complex trans0,//!<[in] Hopping integral @f$t, mu@f$, etc. + int isite,//!<[in] @f$i@f$ for @f$c_{i \sigma}^\dagger@f$ + int ispin,//!<[in] @f$\sigma@f$ for @f$c_{i \sigma}^\dagger@f$ + int jsite,//!<[in] @f$j@f$ for @f$c_{j \sigma'}@f$ + int jspin//!<[in] @f$\sigma'@f$ for @f$c_{j \sigma'}@f$ +) { StdI->trans[StdI->ntrans] = trans0; StdI->transindx[StdI->ntrans][0] = isite; @@ -65,95 +67,120 @@ struct StdIntList *StdI, StdI->transindx[StdI->ntrans][2] = jsite; StdI->transindx[StdI->ntrans][3] = jspin; StdI->ntrans = StdI->ntrans + 1; -} +}/*void StdFace_trans*/ /** - Add Hopping for the both spin - @author Mitsuaki Kawamura (The University of Tokyo) +@brief Add Hopping for the both spin +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_Hopping( struct StdIntList *StdI, - double complex trans0 /**< [in] Hopping integral t, mu, etc. */, - int isite /**< [in] i for c_{i sigma}^dagger*/, - int jsite /**< [in] j for c_{j sigma'}*/ - ) + double complex trans0,//!<[in] Hopping integral @f$t@f$ + int isite,//!<[in] @f$i@f$ for @f$c_{i \sigma}^\dagger@f$ + int jsite//!<[in] @f$j@f$ for @f$c_{j \sigma}@f$ +) { int ispin; - + /**@brief + Both @f$c_{i \sigma}^\daggerc_{j \sigma}@f$ and + @f$c_{j \sigma}^\daggerc_{i \sigma}@f$ for every spin channel + (@f$\sigma@f$) is specified + */ for (ispin = 0; ispin < 2; ispin++) { StdFace_trans(StdI, trans0, jsite, ispin, isite, ispin); StdFace_trans(StdI, conj(trans0), isite, ispin, jsite, ispin); }/*for (ispin = 0; ispin < 2; ispin++)*/ }/*void StdFace_Hopping*/ /** - Add intra-Coulomb, magnetic field, chemical potential for the - itenerant electron - @author Mitsuaki Kawamura (The University of Tokyo) +@brief Add intra-Coulomb, magnetic field, chemical potential for the +itenerant electron +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_HubbardLocal( struct StdIntList *StdI, - double mu0 /**< [in] Chemical potential*/, - double h0 /**< [in] Longitudinal magnetic feild*/, - double Gamma0 /**< [in] Transvers magnetic feild*/, - double U0 /**< [in] Intra-site Coulomb potential*/, - int isite /**< [in] i for c_{i sigma}^dagger*/ + double mu0,//!<[in] Chemical potential + double h0,//!<[in] Longitudinal magnetic feild + double Gamma0,//!<[in] Transvers magnetic feild + double U0,//!<[in] Intra-site Coulomb potential + int isite//!<[in] i for @f$c_{i \sigma}^\dagger@f$ ) { StdFace_trans(StdI, mu0 + 0.5 * h0, isite, 0, isite, 0); StdFace_trans(StdI, mu0 - 0.5 * h0, isite, 1, isite, 1); StdFace_trans(StdI, -0.5 * Gamma0, isite, 1, isite, 0); StdFace_trans(StdI, -0.5 * Gamma0, isite, 0, isite, 1); - StdI->Cintra[StdI->NCintra] = StdI->U; + /**@brief + Set StdIntList::Cintra and StdIntList::CintraIndx + with the input argument and increase the number + of them (StdIntList::NCintra). + */ + StdI->Cintra[StdI->NCintra] = U0; StdI->CintraIndx[StdI->NCintra][0] = isite; StdI->NCintra += 1; }/*void StdFace_HubbardLocal*/ /** -* -* Add Longitudinal magnetic field to the list -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Add longitudinal and transvars magnetic field to the list +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_MagField( struct StdIntList *StdI, - int S2 /**< [in] Spin moment in i site*/, - double h /**< [in] Longitudinal magnetic field h. */, - double Gamma /**< [in] Transvars magnetic field h. */, - int isite /**< [in] i for c_{i sigma}^dagger*/) + int S2,//!<[in] Spin moment in @f$i@f$ site + double h,//!<[in] Longitudinal magnetic field @f$h@f$ + double Gamma,//!<[in] Transvars magnetic field @f$h@f$ + int isite//!<[in] @f$i@f$ for @f$c_{i \sigma}^\dagger@f$ +) { int ispin; double S, Sz; S = (double)S2 * 0.5; - + /**@brief + Use Bogoliubov representation. + */ for (ispin = 0; ispin <= S2; ispin++){ + /**@brief + Londitudinal part + @f[ + \sum_{\sigma = -S}^{S} -h\sigma c_{i \sigma}^\dagger c_{i \sigma} + @f] + */ Sz = (double)ispin - S; StdFace_trans(StdI, -h * Sz, isite, ispin, isite, ispin); - + /**@brief + Transvars part + @f[ + -\Gamma \frac{S_i^+ + S_i^-}{2} = + \sum_{\sigma = -S}^{S-1} -\frac{\Gamma}{2} + \sqrt{S(S+1) - \sigma(\sigma+1)} + (\sigma c_{i \sigma+ 1}^\dagger c_{i \sigma} + + \sigma c_{i \sigma}^\dagger c_{i \sigma+1}) + @f] + */ if (ispin < S2) { StdFace_trans(StdI, -0.5 * Gamma * sqrt(S*(S + 1.0) - Sz*(Sz + 1.0)), isite, ispin + 1, isite, ispin); StdFace_trans(StdI, -0.5 * Gamma * sqrt(S*(S + 1.0) - Sz*(Sz + 1.0)), isite, ispin, isite, ispin + 1); - } - } -} - + }/*if (ispin < S2)*/ + }/*for (ispin = 0; ispin <= S2; ispin++)*/ +}/*void StdFace_MagField*/ /** - * - * Add interaction to the list - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Add interaction (InterAll) to the list +Set StdIntList::intr and StdIntList::intrindx and +increase the number of that (StdIntList::nintr). +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_intr( struct StdIntList *StdI, - double complex intr0 /**< [in] Interaction U, V, J, etc.*/, - int site1 /**< [in] i1 for c_{i1 sigma1}^dagger*/, - int spin1 /**< [in] sigma11 for c_{i1 sigma1}^dagger*/, - int site2 /**< [in] i2 for c_{i2 sigma2}*/, - int spin2 /**< [in] sigma12 for c_{i2 sigma2}*/, - int site3 /**< [in] i3 for c_{i3 sigma3}^dagger*/, - int spin3 /**< [in] sigma13 for c_{i3 sigma3}^dagger*/, - int site4 /**< [in] i2 for c_{i2 sigma2}*/, - int spin4 /**< [in] sigma12 for c_{i2 sigma2}*/) + double complex intr0,//!<[in] Interaction @f$U, V, J@f$, etc. + int site1,//!<[in] @f$i_1@f$ for @f$c_{i_1 \sigma_1}^\dagger@f$ + int spin1,//!<[in] @f$sigma1_1@f$ for @f$c_{i_1 \sigma_1}^\dagger@f$ + int site2,//!<[in] @f$i_2@f$ for @f$c_{i_2 \sigma_2}@f$ + int spin2,//!<[in] @f$sigma1_2@f$ for @f$c_{i_2 \sigma_2}@f$ + int site3,//!<[in] @f$i_3@f$ for @f$c_{i_3 \sigma_3}^\dagger@f$ + int spin3,//!<[in] @f$sigma1_3@f$ for @f$c_{i_3 \sigma_3}^\dagger@f$ + int site4,//!<[in] @f$i_2@f$ for @f$c_{i_2 \sigma_2}@f$ + int spin4//!<[in] @f$sigma1_2@f$ for @f$c_{i_2 \sigma_2}@f$ +) { StdI->intr[StdI->nintr] = intr0; StdI->intrindx[StdI->nintr][0] = site1; StdI->intrindx[StdI->nintr][1] = spin1; @@ -161,32 +188,35 @@ struct StdIntList *StdI, StdI->intrindx[StdI->nintr][4] = site3; StdI->intrindx[StdI->nintr][5] = spin3; StdI->intrindx[StdI->nintr][6] = site4; StdI->intrindx[StdI->nintr][7] = spin4; StdI->nintr = StdI->nintr + 1; -} - +}/*void StdFace_intr*/ /** -* -* Treat J as a 3*3 matrix [(6S + 1)*(6S' + 1) interactions] -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Treat J as a 3*3 matrix [(6S + 1)*(6S' + 1) interactions] +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_GeneralJ( struct StdIntList *StdI, - double J[3][3], - int Si2 /**< [in] Spin moment in i site*/, - int Sj2 /**< [in] Spin moment in j site*/, - int isite /**< [in] i of S_i */, - int jsite /**< [in] j of S_j */) + double J[3][3],//!<[in] The Spin interaction @f$J_x, J_{xy}@f$, ... + int Si2,//!<[in] Spin moment in @f$i@f$ site + int Sj2,//!<[in] Spin moment in @f$j@f$ site + int isite,//!<[in] @f$i@f$ of @f$S_i@f$ + int jsite//!<[in] @f$j@f$ of @f$S_j@f$ +) { int ispin, jspin, ZGeneral, ExGeneral; double Si, Sj, Siz, Sjz; double complex intr0; - /* - Only For S=1/2 system WO off-diagonal term + /**@brief + If both spins are S=1/2 ... */ ZGeneral = 1; ExGeneral = 1; if (Si2 == 1 || Sj2 == 1) { - + /**@brief + Set StdIntList::Hund, StdIntList::HundIndx, StdIntList::Cinter, + StdIntList::CinterIndx for @f$S_{iz} S_{jz}@f$ term, + and increase the number of them + (StdIntList::NHund, StdIntList::NCinter). And ... + */ ZGeneral = 0; StdI->Hund[StdI->NHund] = -0.5 * J[2][2]; @@ -204,7 +234,12 @@ struct StdIntList *StdI, && abs(J[0][0] - J[1][1]) < 0.000001 #endif ) { - + /**@brief + If there is no off-diagonal term, set + StdIntList::Ex, StdIntList::ExIndx, StdIntList::PairLift, + StdIntList::PLIndx and increase the number of them + (StdIntList::NEx, StdIntList::NPairLift). + */ ExGeneral = 0; #if defined(_mVMC) @@ -225,8 +260,9 @@ struct StdIntList *StdI, StdI->NPairLift += 1; }/*if (fabs(J[0][1]) < 0.000001 && fabs(J[1][0]) < 0.000001)*/ } - /* - For S != 1/2 spin or off-diagonal interaction + /**@brief + If S != 1/2 or there is an off-diagonal interaction, + use the InterAll format. */ Si = 0.5 * (double)Si2; Sj = 0.5 * (double)Sj2; @@ -235,16 +271,28 @@ struct StdIntList *StdI, Siz = (double)ispin - Si; for (jspin = 0; jspin <= Sj2; jspin++) { Sjz = (double)jspin - Sj; - /* - S_{i z} * S_{j z} + /**@brief (1) + @f[ + J_z S_{i z} * S_{j z} = J_z \sum_{\sigma, \sigma' = -S}^S + \sigma \sigma' c_{i\sigma}^\dagger c_{i\sigma} + c_{j\sigma'}^\dagger c_{j\sigma'} + @f] */ if (ZGeneral == 1) { intr0 = J[2][2] * Siz * Sjz; StdFace_intr(StdI, intr0, isite, ispin, isite, ispin, jsite, jspin, jsite, jspin); } - /* - S_i^+ S_j^- + S_j^+ S_i^- + /**@brief (2) + @f[ + I S_i^+ S_j^- + I^* S_j^+ S_i^- = + \sum_{\sigma, \sigma' = -S}^{S-1} + \sqrt{S_i(S_i+1) - \sigma(\sigma+1)}\sqrt{S_j(S_j+1) - \sigma'(\sigma'+1)} + (I c_{i\sigma+1}^\dagger c_{i\sigma} c_{j\sigma'}^\dagger c_{j\sigma'+1} + + I^* c_{i\sigma}^\dagger c_{i\sigma+1} c_{j\sigma'+1}^\dagger c_{j\sigma'}) + \\ + I \equiv \frac{J_x + J_y + i(J_{xy} - J_{yx})}{4} + @f] */ if ((ispin < Si2 && jspin < Sj2) && ExGeneral == 1) { intr0 = 0.25 * (J[0][0] + J[1][1] + I*(J[0][1] - J[1][0])) @@ -255,8 +303,16 @@ struct StdIntList *StdI, StdFace_intr(StdI, conj(intr0), isite, ispin, isite, ispin + 1, jsite, jspin + 1, jsite, jspin); } - /* - S_i^+ S_j^+ + S_j^- S_i^- + /**@brief + @f[ + I S_i^+ S_j^+ + I^* S_j^- S_i^- + = \sum_{\sigma, \sigma' = -S}^{S-1} + \sqrt{S_i(S_i+1) - \sigma(\sigma+1)}\sqrt{S_j(S_j+1) - \sigma'(\sigma'+1)} + (I c_{i\sigma+1}^\dagger c_{i\sigma} c_{j\sigma'+1}^\dagger c_{j\sigma'} + + I^* c_{i\sigma}^\dagger c_{i\sigma+1} c_{j\sigma'}^\dagger c_{j\sigma'+1}) + \\ + I \equiv \frac{J_x - J_y - i(J_{xy} + J_{yx})}{4} + @f] */ if ((ispin < Si2 && jspin < Sj2) && ExGeneral == 1) { intr0 = 0.5 * 0.5 * (J[0][0] - J[1][1] - I*(J[0][1] + J[1][0])) @@ -267,8 +323,13 @@ struct StdIntList *StdI, StdFace_intr(StdI, conj(intr0), isite, ispin, isite, ispin + 1, jsite, jspin, jsite, jspin + 1); } - /* - S_i^+ S_{j z} + S_{j z} S_i^- + /**@brief + I S_i^+ S_{j z} + I^* S_{j z} S_i^-= + \sum_{\sigma=-S}^{S-1} \sum_{\sigma' = -S}^{S} \sqrt{S_i(S_i+1) - \sigma(\sigma+1)} + (I c_{i\sigma+1}^\dagger c_{i\sigma} c_{j\sigma'}^\dagger c_{j\sigma'} + + I^* c_{j\sigma'}^\dagger c_{j\sigma'} c_{i\sigma}^\dagger c_{i\sigma+1}) + \\ + I \equiv \frac{J_{xz} - i J_{yz}}{2} */ if (ispin < Si2) { intr0 = 0.5 * (J[0][2] - I * J[1][2]) * sqrt(Si * (Si + 1.0) - Siz * (Siz + 1.0)) * Sjz; @@ -277,9 +338,14 @@ struct StdIntList *StdI, StdFace_intr(StdI, conj(intr0), jsite, jspin, jsite, jspin, isite, ispin, isite, ispin + 1); }/*if (ispin < Si2)*/ - /* - S_{i z} S_j^+ + S_j^- S_{i z} - */ + /**@brief + I S_{i z} S_j^+ + I^* S_j^- S_{i z}= + \sum_{\sigma=-S}^{S} \sum_{\sigma' = -S}^{S-1} \sqrt{S_j(S_j+1) - \sigma'(\sigma'+1)} + (I c_{i\sigma}^\dagger c_{i\sigma} c_{j\sigma'+1}^\dagger c_{j\sigma'} + + I^* c_{j\sigma'}^\dagger c_{j\sigma'+1} c_{i\sigma}^\dagger c_{i\sigma}) + \\ + I \equiv \frac{J_{zx} - i J_{zy}}{2} + */ if (jspin < Sj2) { intr0 = 0.5 * (J[2][0] - I * J[2][1]) * Siz * sqrt(Sj * (Sj + 1.0) - Sjz * (Sjz + 1.0)); StdFace_intr(StdI, intr0, @@ -287,115 +353,115 @@ struct StdIntList *StdI, StdFace_intr(StdI, conj(intr0), jsite, jspin, jsite, jspin + 1, isite, ispin, isite, ispin); }/*if (jspin < Sj2)*/ - }/*for (jspin = 0; jspin <= Sj2; jspin++)*/ }/*for (ispin = 0; ispin <= Si2; ispin++)*/ - }/*StdFace_GeneralJ*/ - /** - * - * Add onsite/offsite Coulomb term to the list - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Add onsite/offsite Coulomb term to the list +StdIntList::Cinter and StdIntList::CinterIndx, +and increase the number of them (StdIntList::NCinter). +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_Coulomb( struct StdIntList *StdI, - double V /**< [in] Coulomb integral U, V, etc.*/, - int isite /**< [in] i of n_i */, - int jsite /**< [in] j of n_j */) + double V,//!<[in] Coulomb integral U, V, etc. + int isite,//!<[in] i of n_i + int jsite//!<[in] j of n_j +) { StdI->Cinter[StdI->NCinter] = V; StdI->CinterIndx[StdI->NCinter][0] = isite; StdI->CinterIndx[StdI->NCinter][1] = jsite; StdI->NCinter += 1; -} - +}/*void StdFace_Coulomb*/ /** - * - * Print a valiable (real) read from the input file - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print a valiable (real) read from the input file +if it is not specified in the input file (=NaN), +set the default value. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_PrintVal_d( - char* valname /**< [in] Name of the valiable*/, - double *val /**< [inout] Valiable to be set*/, - double val0 /**< [in] The default value*/) + char* valname,//!<[in] Name of the valiable + double *val,//!<[inout] Valiable to be set + double val0//!<[in] The default value +) { if (isnan(*val) == 1) { *val = val0; fprintf(stdout, " %15s = %-10.5f ###### DEFAULT VALUE IS USED ######\n", valname, *val); } else fprintf(stdout, " %15s = %-10.5f\n", valname, *val); -} - +}/*void StdFace_PrintVal_d*/ /** -* -* Print a valiable (real) read from the input file -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Print a valiable (real) read from the input file +if it is not specified in the input file (=NaN), +set the default value. +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_PrintVal_dd( - char* valname /**< [in] Name of the valiable*/, - double *val /**< [inout] Valiable to be set*/, - double val0 /**< [in] The default value*/, - double val1 /**< [in] The default value*/) + char* valname,//!<[in] Name of the valiable + double *val,//!<[inout] Valiable to be set + double val0,//!<[in] The primary default value, possible not to be specified + double val1//!<[in] The secondary default value +) { if (isnan(*val) == 1) { + /**@brief + If the primary default value (val0) is not specified, use secondary default value + */ if (isnan(val0) == 1) *val = val1; else *val = val0; fprintf(stdout, " %15s = %-10.5f ###### DEFAULT VALUE IS USED ######\n", valname, *val); } else fprintf(stdout, " %15s = %-10.5f\n", valname, *val); -} - +}/*void StdFace_PrintVal_dd*/ /** -* -* Print a valiable (complex) read from the input file -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Print a valiable (complex) read from the input file +if it is not specified in the input file (=NaN), +set the default value. +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_PrintVal_c( - char* valname /**< [in] Name of the valiable*/, - double complex *val /**< [inout] Valiable to be set*/, - double complex val0 /**< [in] The default value*/) + char* valname,//!<[in] Name of the valiable + double complex *val,//!<[inout] Valiable to be set + double complex val0//!<[in] The default value +) { if (isnan(creal(*val)) == 1) { *val = val0; fprintf(stdout, " %15s = %-10.5f %-10.5f ###### DEFAULT VALUE IS USED ######\n", valname, creal(*val), cimag(*val)); } else fprintf(stdout, " %15s = %-10.5f %-10.5f\n", valname, creal(*val), cimag(*val)); -} - +}/*void StdFace_PrintVal_c*/ /** - * - * Print a valiable (integer) read from the input file - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Print a valiable (integer) read from the input file +if it is not specified in the input file (=2147483647, the upper limt of Int) +set the default value. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_PrintVal_i( - char* valname /**< [in] Name of the valiable*/, - int *val /**< [inout] Valiable to be set*/, - int val0 /**< [in] The default value*/) + char* valname,//!<[in] Name of the valiable + int *val,//!<[inout] Valiable to be set + int val0//!<[in] The default value +) { - int NaN_i = 2147483647; + int NaN_i = 2147483647;/*The upper limt of Int*/ if (*val == NaN_i) { *val = val0; fprintf(stdout, " %15s = %-10d ###### DEFAULT VALUE IS USED ######\n", valname, *val); } else fprintf(stdout, " %15s = %-10d\n", valname, *val); -} - +}/*void StdFace_PrintVal_i*/ /** - * - * Stop HPhi if a variable (real) not used is specified - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Stop HPhi if a variable (real) not used is specified +in the input file (!=NaN). +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_NotUsed_d( - char* valname /**< [in] Name of the valiable*/, - double val /**< [in]*/) + char* valname,//!<[in] Name of the valiable + double val//!<[in] +) { if (isnan(val) == 0) { fprintf(stdout, "\n Check ! %s is SPECIFIED but will NOT be USED. \n", valname); @@ -403,17 +469,16 @@ void StdFace_NotUsed_d( fprintf(stdout, " or check this input is REALLY APPROPRIATE for your purpose ! \n\n"); StdFace_exit(-1); } -} - +}/*void StdFace_NotUsed_d*/ /** -* -* Stop HPhi if a variable (real) not used is specified -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Stop HPhi if a variable (complex) not used is specified +in the input file (!=NaN). +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_NotUsed_c( - char* valname /**< [in] Name of the valiable*/, - double complex val /**< [in]*/) + char* valname,//!<[in] Name of the valiable + double complex val//!<[in] +) { if (isnan(creal(val)) == 0) { fprintf(stdout, "\n Check ! %s is SPECIFIED but will NOT be USED. \n", valname); @@ -421,18 +486,17 @@ void StdFace_NotUsed_c( fprintf(stdout, " or check this input is REALLY APPROPRIATE for your purpose ! \n\n"); StdFace_exit(-1); } -} - +}/*void StdFace_NotUsed_c*/ /** -* -* Stop HPhi if variables (real) not used is specified -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Stop HPhi if variables (real) not used is specified +in the input file (!=NaN). +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_NotUsed_J( - char* valname /**< [in] Name of the valiable*/, - double JAll /**< [in]*/, - double J[3][3] /**< [in]*/) + char* valname,//!<[in] Name of the valiable*/, + double JAll,//!<[in]*/, + double J[3][3]//!<[in] +) { int i1, i2; char Jname[3][3][10]; @@ -454,18 +518,16 @@ void StdFace_NotUsed_J( StdFace_NotUsed_d(Jname[i1][i2], J[i1][i2]); }/*for (j = 0; j < 3; j++)*/ }/*for (i = 0; i < 3; i++)*/ - - } - +}/*void StdFace_NotUsed_J*/ /** - * - * Stop HPhi if a variable (integer) not used is specified - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Stop HPhi if a variable (integer) not used is specified +in the input file (!=2147483647, the upper limt of Int). +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_NotUsed_i( - char* valname /**< [in] Name of the valiable*/, - int val /**< [in]*/) + char* valname,//!<[in] Name of the valiable + int val//!<[in] +) { int NaN_i = 2147483647; @@ -475,18 +537,16 @@ void StdFace_NotUsed_i( fprintf(stdout, " or check this input is REALLY APPROPRIATE for your purpose ! \n\n"); StdFace_exit(-1); } -} - +}/*void StdFace_NotUsed_i*/ /** - * - * Stop HPhi if a variable (integer) which must be specified - * is absent in the input file. - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Stop HPhi if a variable (integer) which must be specified +is absent in the input file (=2147483647, the upper limt of Int). +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void StdFace_RequiredVal_i( - char* valname /**< [in] Name of the valiable*/, - int val /**< [in]*/) + char* valname,//!<[in] Name of the valiable + int val//!<[in] +) { int NaN_i = 2147483647; @@ -495,31 +555,34 @@ void StdFace_RequiredVal_i( StdFace_exit(-1); } else fprintf(stdout, " %15s = %-3d\n", valname, val); -} +}/*void StdFace_RequiredVal_i*/ /** -* -* Define whether the specified site is in the unit cell or not. -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Move a site into the original supercell if it is outside the +original supercell. +@author Mitsuaki Kawamura (The University of Tokyo) */ static void StdFace_FoldSite(struct StdIntList *StdI, - int iCellV[3], int nBox[3], int iCellV_fold[3]) + int iCellV[3],//!<[in] The fractional coordinate of a site + int nBox[3], //!<[out] the index of supercell + int iCellV_fold[3]/**<@brief [out] The fractional coordinate of a site + which is moved into the original cell*/ +) { int ii, jj, iCellV_frac[3]; - /* - Transform to fractional coordinate (times NCell) + /**@brief + (1) Transform to fractional coordinate (times NCell). */ for (ii = 0; ii < 3; ii++) { iCellV_frac[ii] = 0; for (jj = 0; jj < 3; jj++)iCellV_frac[ii] += StdI->rbox[ii][jj] * iCellV[jj]; } - /* - Which supercell contains this cell + /**@brief + (2) Search which supercell contains this cell. */ for (ii = 0; ii < 3; ii++) nBox[ii] = (iCellV_frac[ii] + StdI->NCell * 1000) / StdI->NCell - 1000; - /* - Fractional coordinate (times NCell) in the original supercell + /**@brief + (3) Fractional coordinate (times NCell) in the original supercell */ for (ii = 0; ii < 3; ii++) iCellV_frac[ii] -= StdI->NCell*(nBox[ii]); @@ -528,15 +591,16 @@ static void StdFace_FoldSite(struct StdIntList *StdI, iCellV_fold[ii] = 0; for (jj = 0; jj < 3; jj++) iCellV_fold[ii] += StdI->box[jj][ii] * iCellV_frac[jj]; iCellV_fold[ii] = (iCellV_fold[ii] + StdI->NCell * 1000) / StdI->NCell - 1000; - } -} + }/*for (ii = 0; ii < 3; ii++)*/ +}/*static void StdFace_FoldSite*/ /** -* -* Initialize Cell -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Initialize the super-cell where simulation is performed. +@author Mitsuaki Kawamura (The University of Tokyo) */ -void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) +void StdFace_InitSite(struct StdIntList *StdI, + FILE *fp,//!<[in] File pointer to lattice.gp + int dim//!<[in] dimension of system, if = 2, print lattice.gp +) { int bound[3][2], edge, ii, jj; int ipos; @@ -544,8 +608,8 @@ void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) double pos[4][2], xmin, xmax/*, offset[2], scale*/; fprintf(stdout, "\n @ Super-Lattice setting\n\n"); - /* - check Input parameters + /**@brief + (1) Check Input parameters about the shape of super-cell */ if ( (StdI->L != StdI->NaN_i || StdI->W != StdI->NaN_i || StdI->Height != StdI->NaN_i) @@ -591,8 +655,9 @@ void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) StdI->direct[2][1] = 0.0; StdI->direct[2][2] = 1.0; } - /* - Define the phase factor at the boundary + /**@brief + (2) Define the phase factor at each boundary. + Set anti-period flag (StdIntList::AntiPeriod). */ if (dim == 2) StdI->phase[2] = 0.0; for (ii = 0; ii < 3; ii++) { @@ -600,15 +665,16 @@ void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) if (cabs(StdI->ExpPhase[ii] + 1.0) < 0.000001) StdI->AntiPeriod[ii] = 1; else StdI->AntiPeriod[ii] = 0; } - /* - Structure in a cell + /**@brief + (3) Malloc StdIntList::tau, intrinsic structure of unit-cell */ StdI->tau = (double **)malloc(sizeof(double*) * StdI->NsiteUC); for (ii = 0; ii < StdI->NsiteUC; ii++) { StdI->tau[ii] = (double *)malloc(sizeof(double) * 3); } - /* - Calculate reciprocal lattice vectors (times NCell) + /**@brief + (4) Calculate reciprocal lattice vectors (times StdIntList::NCell, the number of unit-cells) + for folding sites. store in StdIntList::rbox. */ StdI->NCell = 0; for (ii = 0; ii < 3; ii++) { @@ -636,8 +702,9 @@ void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) StdI->rbox[ii][jj] *= -1; StdI->NCell *= -1; }/*if (StdI->NCell < 0)*/ - /* - Find the lower- and the upper bound for surrowndinf the simulation box + /**@brief + (5) Find Cells in the super-cell + (5-1) Find the lower- and the upper bound for surrowndinf the super-cell */ for (ii = 0; ii < 3; ii++) { bound[ii][0] = 0; @@ -653,8 +720,8 @@ void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) } } } - /* - Find Cells in the Simulation Box + /**@brief + (5-2) Find cells in the super-cell (StdIntList::Cell, the fractional coordinate) */ StdI->Cell = (int **)malloc(sizeof(int*) * StdI->NCell); for (ii = 0; ii < StdI->NCell; ii++) { @@ -673,8 +740,8 @@ void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) }/*for (iCellV[0] = bound[0][0]; iCellV[0] <= bound[0][1]; iCellV[0]++*/ }/*for (iCellV[1] = bound[1][0]; iCellV[1] <= bound[1][1]; iCellV[1]++)*/ }/*for (iCellV[2] = bound[2][0]; iCellV[2] <= bound[2][1]; iCellV[2]++)*/ - /* - Initialize gnuplot + /**@brief + (6) For 2D system, print header of lattice.gp */ if (dim == 2) { pos[0][0] = 0.0; @@ -715,15 +782,24 @@ void StdFace_InitSite(struct StdIntList *StdI, FILE *fp, int dim) fprintf(fp, "set arrow from %f, %f to %f, %f nohead front ls 3\n", pos[1][0], pos[1][1], pos[3][0], pos[3][1]); fprintf(fp, "set arrow from %f, %f to %f, %f nohead front ls 3\n", pos[3][0], pos[3][1], pos[2][0], pos[2][1]); fprintf(fp, "set arrow from %f, %f to %f, %f nohead front ls 3\n", pos[2][0], pos[2][1], pos[0][0], pos[0][1]); - } + }/*if (dim == 2)*/ }/*void StdFace_InitSite2D*/ /** - * Find the index of transfer and interaction - */ +@brief Find the index of transfer and interaction +*/ void StdFace_FindSite(struct StdIntList *StdI, - int iW, int iL, int iH, int diW, int diL, int diH, - int isiteUC, int jsiteUC, - int *isite, int *jsite, double complex *Cphase) + int iW,//!<[in] position of initial site + int iL,//!<[in] position of initial site + int iH,//!<[in] position of initial site + int diW,//!<[in] Translation from the initial site + int diL,//!<[in] Translation from the initial site + int diH,//!<[in] Translation from the initial site + int isiteUC,//!<[in] Intrinsic site index of initial site + int jsiteUC,//!<[in] Intrinsic site index of final site + int *isite,//!<[out] initial site + int *jsite,//!<[out] final site + double complex *Cphase//!<[out] Boundary phase, if it across boundary +) { int iCell, jCell, kCell, ii; int nBox[3], jCellV[3]; @@ -756,16 +832,26 @@ void StdFace_FindSite(struct StdIntList *StdI, *jsite += StdI->NCell * StdI->NsiteUC; } }/*void StdFace_FindSite*/ - /* - * Set Label in the gnuplot display - */ -void StdFace_SetLabel(struct StdIntList *StdI, FILE *fp, - int iW, int iL, int diW, int diL, int isiteUC, int jsiteUC, - int *isite, int *jsite, int connect, double complex *Cphase) +/** +@brief Set Label in the gnuplot display (Only used in 2D system) +*/ +void StdFace_SetLabel(struct StdIntList *StdI, + FILE *fp, + int iW,//!<[in] position of initial site + int iL,//!<[in] position of initial site + int diW,//!<[in] Translation from the initial site + int diL,//!<[in] Translation from the initial site + int isiteUC,//!<[in] Intrinsic site index of initial site + int jsiteUC,//!<[in] Intrinsic site index of final site + int *isite,//!<[out] initial site + int *jsite,//!<[out] final site + int connect,//!<[in] 1 for nearest neighbor, 2 for 2nd nearest + double complex *Cphase//!<[out] Boundary phase, if it across boundary +) { double xi, yi, xj, yj; - /* - Reversed + /**@brief + First print the reversed one */ StdFace_FindSite(StdI, iW, iL, 0, -diW, -diL, 0, jsiteUC, isiteUC, isite, jsite, Cphase); @@ -784,7 +870,8 @@ void StdFace_SetLabel(struct StdIntList *StdI, FILE *fp, if (*jsite < 10)fprintf(fp, "set label \"%1d\" at %f, %f center front\n", *jsite, xj, yj); else fprintf(fp, "set label \"%2d\" at %f, %f center front\n", *jsite, xj, yj); fprintf(fp, "set arrow from %f, %f to %f, %f nohead ls %d\n", xi, yi, xj, yj, connect); - /* + /**@brief + Then print the normal one, these are different when they cross boundary. */ StdFace_FindSite(StdI, iW, iL, 0, diW, diL, 0, isiteUC, jsiteUC, isite, jsite, Cphase); @@ -805,8 +892,8 @@ void StdFace_SetLabel(struct StdIntList *StdI, FILE *fp, fprintf(fp, "set arrow from %f, %f to %f, %f nohead ls %d\n", xi, yi, xj, yj, connect); }/*void StdFace_SetLabel*/ /** - * Print lattice.xsf (XCrysDen format) - */ +@brief Print lattice.xsf (XCrysDen format) +*/ void StdFace_PrintXSF(struct StdIntList *StdI) { FILE *fp; int ii, jj, kk, isite, iCell; @@ -839,11 +926,14 @@ void StdFace_PrintXSF(struct StdIntList *StdI) { fflush(fp); fclose(fp); }/*void StdFace_PrintXSF*/ -/* - * Input nearest-neighbor spin-spin interaction - */ -void StdFace_InputSpinNN(struct StdIntList *StdI, double J0[3][3], - double J0All, char *J0name) +/** +@brief Input nearest-neighbor spin-spin interaction +*/ +void StdFace_InputSpinNN(struct StdIntList *StdI, + double J0[3][3],//!<[in] The anisotropic spin interaction + double J0All,//!<[in] The isotropic interaction + char *J0name//!<[in] The name of this spin interaction (e.g. J1) +) { int i1, i2, i3, i4; char Jname[3][3][10]; @@ -921,11 +1011,15 @@ void StdFace_InputSpinNN(struct StdIntList *StdI, double J0[3][3], } }/*for (i2 = 0; i2 < 3; i2++)*/ }/*for (i = 0; i < 3; i++)*/ - -} - -void StdFace_InputSpin(struct StdIntList *StdI, double Jp[3][3], - double JpAll, char *Jpname) +}/*void StdFace_InputSpinNN*/ +/** +@brief Input spin-spin interaction other than nearest-neighbor +*/ +void StdFace_InputSpin(struct StdIntList *StdI, + double Jp[3][3],//!<[in] Fully anisotropic spin interaction + double JpAll,//!<[in] The isotropic interaction + char *Jpname//!V) == 0 && isnan(*V0) == 0) { fprintf(stdout, "\n ERROR! V and %s conflict !\n\n", V0name); StdFace_exit(-1); @@ -982,12 +1081,17 @@ void StdFace_InputCoulombV(struct StdIntList *StdI, double *V0, char *V0name) else { *V0 = 0.0; } - -} - -void StdFace_InputHopp(struct StdIntList *StdI, double complex *t0, char *t0name) +}/*void StdFace_InputCoulombV*/ +/** +@brief Input hopping integral from the +input file, if it is not specified, use the default value(0 +or the isotropic hopping StdIntList::V). +*/ +void StdFace_InputHopp(struct StdIntList *StdI, + double complex *t0,//!<[in] + char *t0name//!<[in] E.g. t1 +) { - if (isnan(creal(StdI->t)) == 0 && isnan(creal(*t0)) == 0) { fprintf(stdout, "\n ERROR! t and %s conflict !\n\n", t0name); StdFace_exit(-1); @@ -1001,10 +1105,9 @@ void StdFace_InputHopp(struct StdIntList *StdI, double complex *t0, char *t0name else { *t0 = 0.0; } - }/*void StdFace_InputHopp*/ -/* - Print geometry of sites for the pos-process of correlation function +/** +@brief Print geometry of sites for the pos-process of correlation function */ void StdFace_PrintGeometry(struct StdIntList *StdI) { FILE *fp; @@ -1040,63 +1143,62 @@ void StdFace_PrintGeometry(struct StdIntList *StdI) { } fflush(fp); fclose(fp); - }/*void StdFace_PrintGeometry()*/ -/* - * Malloc Arrays for interactions - */ +/** +@brief Malloc Arrays for interactions +*/ void StdFace_MallocInteractions(struct StdIntList *StdI) { int ii; - /* - Transfer + /**@brief + (1) Transfer StdIntList::trans, StdIntList::transindx */ StdI->transindx = (int **)malloc(sizeof(int*) * StdI->ntrans); StdI->trans = (double complex *)malloc(sizeof(double complex) * StdI->ntrans); for (ii = 0; ii < StdI->ntrans; ii++) { StdI->transindx[ii] = (int *)malloc(sizeof(int) * 4); } - /* - InterAll + /**@brief + (2) InterAll StdIntList::intr, StdIntList::intrindx */ StdI->intrindx = (int **)malloc(sizeof(int*) * StdI->nintr); StdI->intr = (double complex *)malloc(sizeof(double complex) * StdI->nintr); for (ii = 0; ii < StdI->nintr; ii++) { StdI->intrindx[ii] = (int *)malloc(sizeof(int) * 8); } - /* - Coulomb intra + /**@brief + (3) Coulomb intra StdIntList::Cintra, StdIntList::CintraIndx */ StdI->CintraIndx = (int **)malloc(sizeof(int*) * StdI->nintr); StdI->Cintra = (double *)malloc(sizeof(double) * StdI->nintr); for (ii = 0; ii < StdI->nintr; ii++) { StdI->CintraIndx[ii] = (int *)malloc(sizeof(int) * 1); } - /* - Coulomb inter + /**@brief + (4) Coulomb inter StdIntList::Cinter, StdIntList::CinterIndx */ StdI->CinterIndx = (int **)malloc(sizeof(int*) * StdI->nintr); StdI->Cinter = (double *)malloc(sizeof(double) * StdI->nintr); for (ii = 0; ii < StdI->nintr; ii++) { StdI->CinterIndx[ii] = (int *)malloc(sizeof(int) * 2); } - /* - Hund + /**@brief + (5) Hund StdIntList::Hund, StdIntList::HundIndx */ StdI->HundIndx = (int **)malloc(sizeof(int*) * StdI->nintr); StdI->Hund = (double *)malloc(sizeof(double) * StdI->nintr); for (ii = 0; ii < StdI->nintr; ii++) { StdI->HundIndx[ii] = (int *)malloc(sizeof(int) * 2); } - /* - Excahnge + /**@brief + (6) Excahnge StdIntList::Ex, StdIntList::ExIndx */ StdI->ExIndx = (int **)malloc(sizeof(int*) * StdI->nintr); StdI->Ex = (double *)malloc(sizeof(double) * StdI->nintr); for (ii = 0; ii < StdI->nintr; ii++) { StdI->ExIndx[ii] = (int *)malloc(sizeof(int) * 2); } - /* - PairLift + /**@brief + (7) PairLift StdIntList::PairLift, StdIntList::PLIndx */ StdI->PLIndx = (int **)malloc(sizeof(int*) * StdI->nintr); StdI->PairLift = (double *)malloc(sizeof(double) * StdI->nintr); @@ -1110,32 +1212,32 @@ void StdFace_MallocInteractions(struct StdIntList *StdI) { StdI->NEx = 0; StdI->NPairLift = 0; }/*void StdFace_MallocInteractions*/ - #if defined(_mVMC) - /** - * - * Define whether the specified site is in the unit cell or not. - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +/** +@brief Define whether the specified site is in the unit cell or not. +@author Mitsuaki Kawamura (The University of Tokyo) +*/ static void StdFace_FoldSiteSub(struct StdIntList *StdI, - int iCellV[3], int nBox[3], int iCellV_fold[3]) + int iCellV[3],//!<[in] + int nBox[3], //!<[out] + int iCellV_fold[3]//!<[out] +) { int ii, jj, iCellV_frac[3]; - /* - Transform to fractional coordinate (times NCell) + /**@brief + (1) Transform to fractional coordinate (times NCell) */ for (ii = 0; ii < 3; ii++) { iCellV_frac[ii] = 0; for (jj = 0; jj < 3; jj++)iCellV_frac[ii] += StdI->rboxsub[ii][jj] * iCellV[jj]; } - /* - Which supercell contains this cell + /**@brief + (2) Which supercell contains this cell */ for (ii = 0; ii < 3; ii++) nBox[ii] = (iCellV_frac[ii] + StdI->NCellsub * 1000) / StdI->NCellsub - 1000; - /* - Fractional coordinate (times NCell) in the original supercell + /**@brief + (3) Fractional coordinate (times NCell) in the original supercell */ for (ii = 0; ii < 3; ii++) iCellV_frac[ii] -= StdI->NCellsub*(nBox[ii]); @@ -1147,10 +1249,8 @@ static void StdFace_FoldSiteSub(struct StdIntList *StdI, } }/*static void StdFace_FoldSiteSub*/ /** -* -* Print Quantum number projection -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Print Quantum number projection +@author Mitsuaki Kawamura (The University of Tokyo) */ void StdFace_Proj(struct StdIntList *StdI) { @@ -1166,8 +1266,8 @@ void StdFace_Proj(struct StdIntList *StdI) Sym[jsite] = (int *)malloc(sizeof(int) * StdI->nsite); Anti[jsite] = (int *)malloc(sizeof(int) * StdI->nsite); } - /* - Define translation operator in sub lattice + /**pbrief + (1) Define translation operator in sub lattice */ StdI->NSym = 0; for (iCell = 0; iCell < StdI->NCell; iCell++) { @@ -1179,8 +1279,8 @@ void StdFace_Proj(struct StdIntList *StdI) if (iCellV[0] == StdI->Cell[iCell][0] && iCellV[1] == StdI->Cell[iCell][1] && iCellV[2] == StdI->Cell[iCell][2]) { - /* - Translation operator in sub lattice + /**@brief + (2) Translation operator in sub lattice */ for (jCell = 0; jCell < StdI->NCell; jCell++) { @@ -1251,16 +1351,14 @@ void StdFace_Proj(struct StdIntList *StdI) free(Anti); }/*void StdFace_Proj(struct StdIntList *StdI)*/ /** -* -* Initialize sub Cell -* -* @author Mitsuaki Kawamura (The University of Tokyo) +@brief Initialize sub Cell +@author Mitsuaki Kawamura (The University of Tokyo) */ static void StdFace_InitSiteSub(struct StdIntList *StdI) { int ii, jj, kk, prod; - /* - check Input parameters + /**@brief + (1) check Input parameters */ if ((StdI->Lsub != StdI->NaN_i || StdI->Wsub != StdI->NaN_i || StdI->Hsub != StdI->NaN_i) && (StdI->boxsub[0][0] != StdI->NaN_i || StdI->boxsub[0][1] != StdI->NaN_i || StdI->boxsub[0][2] != StdI->NaN_i || @@ -1291,8 +1389,8 @@ static void StdFace_InitSiteSub(struct StdIntList *StdI) StdFace_PrintVal_i("a2Lsub", &StdI->boxsub[2][1], StdI->box[2][1]); StdFace_PrintVal_i("a2Hsub", &StdI->boxsub[2][2], StdI->box[2][2]); } - /* - Calculate reciprocal lattice vectors (times NCellsub) + /**@brief + (2) Calculate reciprocal lattice vectors (times NCellsub) */ StdI->NCellsub = 0; for (ii = 0; ii < 3; ii++) { @@ -1320,8 +1418,8 @@ static void StdFace_InitSiteSub(struct StdIntList *StdI) StdI->rboxsub[ii][jj] *= -1; StdI->NCellsub *= -1; }/*if (StdI->NCell < 0)*/ - /* - Check : Is the sublattice commensurate ? + /**@brief + (4) Check the sublattice is commensurate or not */ for (ii = 0; ii < 3; ii++) { for (jj = 0; jj < 3; jj++) { @@ -1334,8 +1432,8 @@ static void StdFace_InitSiteSub(struct StdIntList *StdI) } } }/*void StdFace_InitSiteSub*/ -/* - *Generate orbitalindex +/** +@brief Generate orbitalindex */ void StdFace_generate_orb(struct StdIntList *StdI) { int iCell, jCell, kCell, iCell2, jCell2, iOrb, isite, jsite, Anti; @@ -1460,12 +1558,11 @@ void StdFace_generate_orb(struct StdIntList *StdI) { for (iCell = 0; iCell < StdI->NCell; iCell++) free(CellDone[iCell]); free(CellDone); -} +}/*void StdFace_generate_orb*/ /** - * Output Jastrow - * - * @author Mitsuaki Kawamura (The University of Tokyo) - */ +@brief Output Jastrow +@author Mitsuaki Kawamura (The University of Tokyo) +*/ void PrintJastrow(struct StdIntList *StdI) { FILE *fp; int isite, jsite, isiteUC, jsiteUC, revarsal, isite1, jsite1, iorb; @@ -1479,13 +1576,16 @@ void PrintJastrow(struct StdIntList *StdI) { Jastrow[isite] = (int *)malloc(sizeof(int) * StdI->nsite); if (abs(StdI->NMPTrans) == 1 || StdI->NMPTrans == StdI->NaN_i) { + /**@brief + (1) Copy Orbital index + */ for (isite = 0; isite < StdI->nsite; isite++) { for (jsite = 0; jsite < StdI->nsite; jsite++) { Jastrow[isite][jsite] = StdI->Orb[isite][jsite]; }/*for (jsite = 0; jsite < isite; jsite++)*/ }/*for (isite = 0; isite < StdI->nsite; isite++)*/ - /* - Symmetrize + /**@brief + (2) Symmetrize */ for (iorb = 0; iorb < StdI->NOrb; iorb++) { for (isite = 0; isite < StdI->nsite; isite++) { diff --git a/src/StdFace/StdFace_main.c b/src/StdFace/StdFace_main.c index 17cb1824..0a5e85c7 100644 --- a/src/StdFace/StdFace_main.c +++ b/src/StdFace/StdFace_main.c @@ -66,7 +66,6 @@ static void StdFace_LargeValue(struct StdIntList *StdI) { /** @brief Print calcmod.def @author Mitsuaki Kawamura (The University of Tokyo) - */ static void PrintCalcMod(struct StdIntList *StdI) { @@ -388,14 +387,15 @@ static void PrintOrb(struct StdIntList *StdI) { }/*void PrintOrb*/ /** @brief Output parallel orbitalIdx - @author Mitsuaki Kawamura (The University of Tokyo) */ static void PrintOrbPara(struct StdIntList *StdI) { FILE *fp; int isite, jsite, NOrbGC, iOrbGC, isite1, jsite1, iorb; int **OrbGC, **AntiOrbGC; - + /**@brief + (1) Copy from anti-parallel orbital index + */ OrbGC = (int **)malloc(sizeof(int*) * StdI->nsite); AntiOrbGC = (int **)malloc(sizeof(int*) * StdI->nsite); for (isite = 0; isite < StdI->nsite; isite++) { @@ -406,9 +406,9 @@ static void PrintOrbPara(struct StdIntList *StdI) { AntiOrbGC[isite][jsite] = StdI->AntiOrb[isite][jsite]; }/*for (jsite = 0; jsite < isite; jsite++)*/ }/*for (isite = 0; isite < StdI->nsite; isite++)*/ - /* - Symmetrize - */ + /**@brief + (2) Symmetrize + */ for (iorb = 0; iorb < StdI->NOrb; iorb++) { for (isite = 0; isite < StdI->nsite; isite++) { for (jsite = 0; jsite < StdI->nsite; jsite++) { @@ -702,7 +702,8 @@ static void StdFace_ResetVals(struct StdIntList *StdI) { @brief Make all characters lower @author Mitsuaki Kawamura (The University of Tokyo) */ -static void Text2Lower(char *value /**<[inout] @brief Keyword or value*/){ +static void Text2Lower(char *value //!<[inout] @brief Keyword or value +){ char value2; int valuelen, ii; @@ -716,7 +717,8 @@ static void Text2Lower(char *value /**<[inout] @brief Keyword or value*/){ @brief Remove : space etc. from keyword and value in an iput file @author Mitsuaki Kawamura (The University of Tokyo) */ -static void TrimSpaceQuote(char *value /**<[inout] @brief Keyword or value*/){ +static void TrimSpaceQuote(char *value //!<[inout] @brief Keyword or value +){ char value2[256]; int valuelen, valuelen2, ii; From 76c70dc9901139c46cc49b5d276a6acf7369aacf Mon Sep 17 00:00:00 2001 From: k-yoshimi Date: Tue, 6 Jun 2017 21:05:10 +0900 Subject: [PATCH 05/17] bugfix for DH4 in readdef --- src/mVMC/readdef.c | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/mVMC/readdef.c b/src/mVMC/readdef.c index 217dbb95..c328d524 100644 --- a/src/mVMC/readdef.c +++ b/src/mVMC/readdef.c @@ -1851,10 +1851,10 @@ GetInfoDH4(FILE *fp, int **ArrayIdx, int *ArrayOpt, int iComplxFlag, int *iOptCo idx0 = idx1 = 0; while (fscanf(fp, "%d %d %d %d %d %d\n", &i, &(x0), &(x1), &(x2), &(x3), &n) != EOF) { - ArrayIdx[n][2 * i] = x0; - ArrayIdx[n][2 * i + 1] = x1; - ArrayIdx[n][2 * i + 2] = x2; - ArrayIdx[n][2 * i + 3] = x3; + ArrayIdx[n][4 * i] = x0; + ArrayIdx[n][4 * i + 1] = x1; + ArrayIdx[n][4 * i + 2] = x2; + ArrayIdx[n][4 * i + 3] = x3; if (CheckSite(i, Nsite) != 0 || CheckQuadSite(x0, x1, x2, x3, Nsite) != 0) { fprintf(stderr, "Error: Site index is incorrect. \n"); info = 1; From 466e68862e44ca4fc80bdfe76c82fd7d4fa936c9 Mon Sep 17 00:00:00 2001 From: tmisawa Date: Thu, 8 Jun 2017 10:24:27 +0900 Subject: [PATCH 06/17] #163 modify output --- src/ComplexUHF/UHFmain.c | 19 ++++++++++++++----- src/ComplexUHF/initial.c | 11 ++++++++++- src/ComplexUHF/readdef. | 0 3 files changed, 24 insertions(+), 6 deletions(-) create mode 100644 src/ComplexUHF/readdef. diff --git a/src/ComplexUHF/UHFmain.c b/src/ComplexUHF/UHFmain.c index cfae55fe..de922d3a 100644 --- a/src/ComplexUHF/UHFmain.c +++ b/src/ComplexUHF/UHFmain.c @@ -118,9 +118,11 @@ int main(int argc, char* argv[]){ initial(&(X.Bind)); sprintf(sdt,"%s_check.dat",X.Bind.Def.CDataFileHead); fp=fopen(sdt,"w"); + fprintf(fp,"#step,residue, energy, # of electrons\n"); + fclose(fp); printf("\n########Start: Hartree-Fock calculation ###########\n"); - printf("stp, rest, energy\n"); + printf("stp, residue, energy\n"); for(i=0;iDef.print==1){ + printf("#[s]output initial Green functions\n"); + } //Case: Initial green's functions are defined. for (int_i = 0; int_i < X->Def.NInitial; int_i++) { site_0 = X->Def.Initial[int_i][0]; @@ -51,9 +54,15 @@ void initial(struct BindStruct *X) { site_1 = X->Def.Initial[int_i][2]; spin_1 = X->Def.Initial[int_i][3]; tmp = X->Def.ParaInitial[int_i]; - printf("int_i=%d %lf %lf \n", int_i, creal(tmp), cimag(tmp)); + + if(X->Def.print==1){ + printf("%d %lf %lf \n", int_i, creal(tmp), cimag(tmp)); + } t_site_0 = site_0 + spin_0 * Ns; t_site_1 = site_1 + spin_1 * Ns; X->Large.G[t_site_0][t_site_1] = tmp; } + if(X->Def.print==1){ + printf("#[e]output initial Green functions\n"); + } } diff --git a/src/ComplexUHF/readdef. b/src/ComplexUHF/readdef. new file mode 100644 index 00000000..e69de29b From e808a2459624e399d920daaa5b22feff838c963c Mon Sep 17 00:00:00 2001 From: tmisawa Date: Thu, 8 Jun 2017 10:27:27 +0900 Subject: [PATCH 07/17] #163 delete readdef. --- src/ComplexUHF/readdef. | 0 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 src/ComplexUHF/readdef. diff --git a/src/ComplexUHF/readdef. b/src/ComplexUHF/readdef. deleted file mode 100644 index e69de29b..00000000 From 8f76a82ca4010167b2bb42c919e6764d799a6bda Mon Sep 17 00:00:00 2001 From: tmisawa Date: Thu, 8 Jun 2017 10:36:29 +0900 Subject: [PATCH 08/17] #163 comment out some printf --- src/ComplexUHF/UHFmain.c | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/ComplexUHF/UHFmain.c b/src/ComplexUHF/UHFmain.c index de922d3a..ab01cb48 100644 --- a/src/ComplexUHF/UHFmain.c +++ b/src/ComplexUHF/UHFmain.c @@ -141,16 +141,16 @@ int main(int argc, char* argv[]){ fp=fopen(sdt,"a"); fprintf(fp," %d %.12lf %.12lf %lf\n",i,X.Bind.Phys.rest,X.Bind.Phys.energy,X.Bind.Phys.num); fclose(fp); - if(X.Bind.Def.print==1){ + //if(X.Bind.Def.print==1){ //printf(" %d %.12lf %.12lf %lf\n",i,X.Bind.Phys.rest,X.Bind.Phys.energy,X.Bind.Phys.num); - printf("\n"); - printf("all: %lf \n",t_4-t_0); - printf("makeham: %lf \n",t_1-t_0); - printf("diag: %lf \n",t_2-t_1); - printf("green: %lf \n",t_3-t_2); - printf("cal: %lf \n",t_4-t_3); - printf("\n"); - } + //printf("\n"); + //printf("all: %lf \n",t_4-t_0); + //printf("makeham: %lf \n",t_1-t_0); + //printf("diag: %lf \n",t_2-t_1); + //printf("green: %lf \n",t_3-t_2); + //printf("cal: %lf \n",t_4-t_3); + //printf("\n"); + //} if(X.Bind.Phys.rest < X.Bind.Def.eps){ break; } From 1612fcc1db799e1e780797e9c3d92d3625f39f46 Mon Sep 17 00:00:00 2001 From: mitsuaki1987 Date: Thu, 8 Jun 2017 10:52:16 +0900 Subject: [PATCH 09/17] Index of correlation file was not correct when idx_start != 1 --- tool/fourier.F90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tool/fourier.F90 b/tool/fourier.F90 index dc339315..f659310d 100644 --- a/tool/fourier.F90 +++ b/tool/fourier.F90 @@ -263,8 +263,8 @@ SUBROUTINE read_filename() ! nwfc = numave ALLOCATE(filetail(nwfc)) - DO iwfc = idx_start, idx_start + numave - 1 - WRITE(filetail(iwfc),'(a,i3.3,a)') "_", iwfc, ".dat" + DO iwfc = 1, nwfc + WRITE(filetail(iwfc),'(a,i3.3,a)') "_", iwfc - 1 + idx_start, ".dat" END DO ! WRITE(*,*) " Method : mVMC" From b4512c8163bc36be15a27d26bb6f768db114d544 Mon Sep 17 00:00:00 2001 From: k-yoshimi Date: Thu, 8 Jun 2017 13:28:31 +0900 Subject: [PATCH 10/17] #164 update manual --- doc/en/chap01_en.tex | 1 + doc/en/userguide_en.tex | 2 +- doc/jp/chap01_jp.tex | 1 + doc/jp/chap04-02_jp.tex | 2 +- doc/jp/userguide_jp.tex | 2 +- 5 files changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/en/chap01_en.tex b/doc/en/chap01_en.tex index 2d096209..866a1a95 100644 --- a/doc/en/chap01_en.tex +++ b/doc/en/chap01_en.tex @@ -81,6 +81,7 @@ \section{Contributors} \label{subsec:developers} This software is developed by following contributors. \begin{itemize} +\item{ver.1.0.1 (released at 2017/6/8)} \item{ver.1.0.0 (released at 2017/5/23)} \item{ver.0.2.0 (released at 2017/3/16)} \item{ver.0.1.1 (released at 2016/12/16)} diff --git a/doc/en/userguide_en.tex b/doc/en/userguide_en.tex index 81bf2671..249ce799 100644 --- a/doc/en/userguide_en.tex +++ b/doc/en/userguide_en.tex @@ -98,7 +98,7 @@ % \mytitlepage{% Manual for mVMC \\ -ver. 1.0.0% +ver. 1.0.1% } { \includegraphics[width=6cm]{../figs/mVMC_logo1.pdf} diff --git a/doc/jp/chap01_jp.tex b/doc/jp/chap01_jp.tex index 128274d5..78d50278 100644 --- a/doc/jp/chap01_jp.tex +++ b/doc/jp/chap01_jp.tex @@ -78,6 +78,7 @@ \subsection{開発貢献者} \label{subsec:developers} 本ソフトウェアは以下の開発貢献者により開発されています。 \begin{itemize} +\item{ver.1.0.1 (2017/6/8リリース)} \item{ver.1.0.0 (2017/5/23リリース)} \item{ver.0.2.0 (2017/3/16リリース)} \item{ver.0.1.1 (2016/12/16リリース)} diff --git a/doc/jp/chap04-02_jp.tex b/doc/jp/chap04-02_jp.tex index 41f2bd73..713384df 100644 --- a/doc/jp/chap04-02_jp.tex +++ b/doc/jp/chap04-02_jp.tex @@ -1746,7 +1746,7 @@ \subsubsection{使用ルール} \end{itemize} \newpage -\subsection{OrbitaGeneral指定ファイル} +\subsection{OrbitalGeneral指定ファイル} \label{Subsec:OrbitalGeneral} \begin{equation} diff --git a/doc/jp/userguide_jp.tex b/doc/jp/userguide_jp.tex index 0402d8eb..bd52c2e5 100644 --- a/doc/jp/userguide_jp.tex +++ b/doc/jp/userguide_jp.tex @@ -99,7 +99,7 @@ \vspace{-3cm} \mytitlepage{% 汎用多変数変分モンテカルロ mVMC \\ -マニュアル ver. 1.0.0% +マニュアル ver. 1.0.1% } { \includegraphics[width=6cm]{../figs/mVMC_logo1.pdf} From 11c7f1d55b347043eb8bceff4110fb33c4a84515 Mon Sep 17 00:00:00 2001 From: k-yoshimi Date: Thu, 8 Jun 2017 13:29:18 +0900 Subject: [PATCH 11/17] change function name for reading pairhop file --- src/mVMC/readdef.c | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/mVMC/readdef.c b/src/mVMC/readdef.c index c328d524..78105d2b 100644 --- a/src/mVMC/readdef.c +++ b/src/mVMC/readdef.c @@ -54,7 +54,7 @@ int GetLocSpinInfo(FILE *fp, int *ArrayIdx, int Nsite, char *defname); int GetInfoCoulombIntra(FILE *fp, int *ArrayIdx, double *ArrayValue, int Nsite, int NArray, char *defname); -int GetInfoPairHop(FILE *fp, int **ArrayIdx, double *ArrayValue, int Nsite, int NArray, char *defname); +int ReadPairHopValue(FILE *fp, int **ArrayIdx, double *ArrayValue, int Nsite, int NArray, char *defname); int ReadPairDValue(FILE *fp, int **ArrayIdx, double *ArrayValue, int Nsite, int NArray, char *defname); @@ -776,7 +776,7 @@ int ReadDefFileIdxPara(char *xNameListFile, MPI_Comm comm) { break; case KWPairHop: /*pairhop.def---------------------------------------*/ - if (GetInfoPairHop(fp, PairHopping, ParaPairHopping, Nsite, NPairHopping, defname) != 0) info = 1; + if (ReadPairHopValue(fp, PairHopping, ParaPairHopping, Nsite, NPairHopping, defname) != 0) info = 1; break; case KWGutzwiller: /*gutzwilleridx.def---------------------------------*/ @@ -1679,7 +1679,7 @@ int GetInfoCoulombIntra(FILE *fp, int *ArrayIdx, double *ArrayValue, int Nsite, return info; } -int GetInfoPairHop(FILE *fp, int **ArrayIdx, double *ArrayValue, int Nsite, int NArray, char *defname) { +int ReadPairHopValue(FILE *fp, int **ArrayIdx, double *ArrayValue, int Nsite, int NArray, char *defname) { char ctmp2[256]; int idx = 0, info = 0; int x0 = 0, x1 = 0; From fce96a420ce2c508a895758835f13e837af30cf5 Mon Sep 17 00:00:00 2001 From: mitsuaki1987 Date: Thu, 8 Jun 2017 14:00:20 +0900 Subject: [PATCH 12/17] Add index file for userguides. --- doc/userguide.html | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) create mode 100644 doc/userguide.html diff --git a/doc/userguide.html b/doc/userguide.html new file mode 100644 index 00000000..ca15d9af --- /dev/null +++ b/doc/userguide.html @@ -0,0 +1,28 @@ + + + + + mVMC manual + + + + +

mVMC manuals

+ + + + From 5104741da6b33cef1be562c938279b14bd51f729 Mon Sep 17 00:00:00 2001 From: k-yoshimi Date: Thu, 8 Jun 2017 14:47:20 +0900 Subject: [PATCH 13/17] delete and add samples for UHF --- sample/4by1_Hubbrad/MakeHubbard/2Djastr.prl | 130 - .../MakeHubbard/2doublon_holon.prl | 89 - .../MakeHubbard/4doublon_holon.prl | 89 - sample/4by1_Hubbrad/MakeHubbard/CisAjs.prl | 83 - .../4by1_Hubbrad/MakeHubbard/CisAjsCktAlt.prl | 11 - .../MakeHubbard/CisAjsCktAltDC.prl | 118 - sample/4by1_Hubbrad/MakeHubbard/JJ_inter.prl | 142 - sample/4by1_Hubbrad/MakeHubbard/JU_inter.prl | 97 - sample/4by1_Hubbrad/MakeHubbard/J_inter.prl | 144 - .../MakeHubbard/MakeMiyakeTransfer.prl | 292 - sample/4by1_Hubbrad/MakeHubbard/RANtrans.prl | 197 - sample/4by1_Hubbrad/MakeHubbard/U_inter.prl | 98 - sample/4by1_Hubbrad/MakeHubbard/U_intra.prl | 84 - sample/4by1_Hubbrad/MakeHubbard/VU_inter.prl | 102 - sample/4by1_Hubbrad/MakeHubbard/def_J_VMC.sh | 15 - sample/4by1_Hubbrad/MakeHubbard/def_VMC.sh | 15 - sample/4by1_Hubbrad/MakeHubbard/def_V_VMC.sh | 15 - sample/4by1_Hubbrad/MakeHubbard/gutzw.prl | 83 - sample/4by1_Hubbrad/MakeHubbard/input.txt | 7 - sample/4by1_Hubbrad/MakeHubbard/jastr.prl | 126 - sample/4by1_Hubbrad/MakeHubbard/ljastr.prl | 199 - sample/4by1_Hubbrad/MakeHubbard/local.prl | 71 - sample/4by1_Hubbrad/MakeHubbard/norbital.prl | 144 - sample/4by1_Hubbrad/MakeHubbard/old_trans.prl | 330 -- sample/4by1_Hubbrad/MakeHubbard/on_ljastr.prl | 199 - sample/4by1_Hubbrad/MakeHubbard/qptrans.prl | 100 - sample/4by1_Hubbrad/MakeHubbard/trans.prl | 116 - sample/4by1_Hubbrad/MakeHubbard/zcisajs.def | 517 -- .../MakeHubbard/zcisajscktalt.def | 5 - .../MakeHubbard/zcisajscktaltdc.def | 1541 ----- .../MakeHubbard/zcoulombinter.def | 5 - .../MakeHubbard/zcoulombintra.def | 21 - .../MakeHubbard/zdoublonholon2siteidx.def | 49 - .../MakeHubbard/zdoublonholon4siteidx.def | 31 - sample/4by1_Hubbrad/MakeHubbard/zexchange.def | 5 - .../MakeHubbard/zgutzwilleridx.def | 22 - sample/4by1_Hubbrad/MakeHubbard/zhund.def | 5 - .../4by1_Hubbrad/MakeHubbard/zjastrowidx.def | 250 - sample/4by1_Hubbrad/MakeHubbard/zlocspn.def | 21 - .../4by1_Hubbrad/MakeHubbard/zorbitalidx.def | 325 - sample/4by1_Hubbrad/MakeHubbard/zpairhop.def | 5 - .../4by1_Hubbrad/MakeHubbard/zqptransidx.def | 73 - sample/4by1_Hubbrad/MakeHubbard/ztransfer.def | 133 - sample/4by1_Hubbrad/openmpihybrid.sh | 18 - sample/4by1_Hubbrad/xnamelist.def | 18 - sample/4by1_Hubbrad/xnamelist_pro.def | 18 - sample/4by1_Hubbrad/zcisajs.def | 517 -- sample/4by1_Hubbrad/zcisajscktalt.def | 5 - sample/4by1_Hubbrad/zcisajscktaltdc.def | 1541 ----- sample/4by1_Hubbrad/zcoulombinter.def | 5 - sample/4by1_Hubbrad/zcoulombintra.def | 21 - sample/4by1_Hubbrad/zdoublonholon2siteidx.def | 49 - sample/4by1_Hubbrad/zdoublonholon4siteidx.def | 31 - sample/4by1_Hubbrad/zexchange.def | 5 - sample/4by1_Hubbrad/zgutzwilleridx.def | 22 - sample/4by1_Hubbrad/zhund.def | 5 - sample/4by1_Hubbrad/zinitial.def | 1 - sample/4by1_Hubbrad/zinterall.def | 5 - sample/4by1_Hubbrad/zjastrowidx.def | 250 - sample/4by1_Hubbrad/zlocspn.def | 21 - sample/4by1_Hubbrad/zmodpara.def | 32 - sample/4by1_Hubbrad/zmodpara_pro.def | 32 - sample/4by1_Hubbrad/zorbitalidx.def | 325 - sample/4by1_Hubbrad/zpairhop.def | 5 - sample/4by1_Hubbrad/zqptransidx.def | 73 - sample/4by1_Hubbrad/ztransfer.def | 133 - sample/FullIniUHF/StdFace.def | 9 - sample/FullIniUHF/UHF/16_check.dat | 0 sample/FullIniUHF/UHF/8_check.dat | 0 sample/FullIniUHF/UHF/StdFace.def | 9 - sample/FullIniUHF/UHF/UHF | Bin 312895 -> 0 bytes sample/FullIniUHF/UHF/coulombintra.def | 21 - sample/FullIniUHF/UHF/greenone.def | 517 -- sample/FullIniUHF/UHF/greentwo.def | 1541 ----- sample/FullIniUHF/UHF/gutzwilleridx.def | 25 - sample/FullIniUHF/UHF/ini.def | 69 - sample/FullIniUHF/UHF/jastrowidx.def | 281 - sample/FullIniUHF/UHF/locspn.def | 21 - sample/FullIniUHF/UHF/modpara.def | 18 - sample/FullIniUHF/UHF/namelist.def | 7 - sample/FullIniUHF/UHF/orbitalidx.def | 517 -- sample/FullIniUHF/UHF/qptransidx.def | 73 - sample/FullIniUHF/UHF/src | 1 - sample/FullIniUHF/UHF/trans.def | 133 - sample/FullIniUHF/UHF/zqp_orbital_opt.dat | 261 - sample/FullIniUHF/UHF/zvo_check.dat | 260 - sample/FullIniUHF/UHF/zvo_eigen.dat | 32 - sample/FullIniUHF/UHF/zvo_gap.dat | 1 - sample/FullIniUHF/UHF/zvo_result.dat | 2 - sample/FullIniUHF/coulombintra.def | 21 - sample/FullIniUHF/greenone.def | 517 -- sample/FullIniUHF/greentwo.def | 1541 ----- sample/FullIniUHF/gutzwilleridx.def | 37 - sample/FullIniUHF/i.sh | 20 - sample/FullIniUHF/jastrowidx.def | 365 -- sample/FullIniUHF/lattice.gp | 404 -- sample/FullIniUHF/locspn.def | 21 - sample/FullIniUHF/modpara.def | 30 - sample/FullIniUHF/namelist.def | 11 - sample/FullIniUHF/orbitalidx.def | 517 -- sample/FullIniUHF/output/zvo_SRinfo.dat | 14 - sample/FullIniUHF/output/zvo_out_001.dat | 13 - sample/FullIniUHF/output/zvo_var_001.dat | 13 - sample/FullIniUHF/qptransidx.def | 277 - sample/FullIniUHF/sek_hybrid.sh | 46 - sample/FullIniUHF/trans.def | 133 - sample/FullIniUHF/zqp_orbital_opt.dat | 261 - sample/FullIniUHF_U0/StdFace.def | 9 - sample/FullIniUHF_U0/coulombintra.def | 21 - sample/FullIniUHF_U0/geometry.dat | 23 - sample/FullIniUHF_U0/greenone.def | 517 -- sample/FullIniUHF_U0/greentwo.def | 1541 ----- sample/FullIniUHF_U0/gutzwilleridx.def | 37 - sample/FullIniUHF_U0/i.sh | 20 - sample/FullIniUHF_U0/jastrowidx.def | 365 -- sample/FullIniUHF_U0/lattice.gp | 404 -- sample/FullIniUHF_U0/locspn.def | 21 - sample/FullIniUHF_U0/modpara.def | 30 - sample/FullIniUHF_U0/namelist.def | 9 - sample/FullIniUHF_U0/namelist_UHF_in.def | 12 - sample/FullIniUHF_U0/namelist_in_Orbital.def | 11 - sample/FullIniUHF_U0/orbitalidx.def | 517 -- sample/FullIniUHF_U0/output/zvo_SRinfo.dat | 167 - sample/FullIniUHF_U0/output/zvo_out_001.dat | 166 - sample/FullIniUHF_U0/output/zvo_var_001.dat | 166 - sample/FullIniUHF_U0/qptransidx.def | 277 - sample/FullIniUHF_U0/sek_hybrid.sh | 46 - sample/FullIniUHF_U0/test.dat | 5203 ----------------- sample/FullIniUHF_U0/trans.def | 133 - sample/FullIniUHF_U0/zqp_orbital_opt.dat | 261 - sample/FullIniUHF_U0/zvo_check.dat | 30 - sample/FullIniUHF_U0/zvo_eigen.dat | 32 - sample/FullIniUHF_U0/zvo_gap.dat | 1 - sample/FullIniUHF_U0/zvo_result.dat | 2 - sample/IniUHF/#greenone.def# | 487 -- sample/IniUHF/StdFace.def | 9 - sample/IniUHF/UHF/16_check.dat | 0 sample/IniUHF/UHF/8_check.dat | 0 sample/IniUHF/UHF/StdFace.def | 9 - sample/IniUHF/UHF/UHF | Bin 312895 -> 0 bytes sample/IniUHF/UHF/coulombintra.def | 21 - sample/IniUHF/UHF/greenone.def | 517 -- sample/IniUHF/UHF/greentwo.def | 1541 ----- sample/IniUHF/UHF/gutzwilleridx.def | 25 - sample/IniUHF/UHF/jastrowidx.def | 281 - sample/IniUHF/UHF/locspn.def | 21 - sample/IniUHF/UHF/modpara.def | 18 - sample/IniUHF/UHF/namelist.def | 7 - sample/IniUHF/UHF/orbitalidx.def | 325 - sample/IniUHF/UHF/qptransidx.def | 73 - sample/IniUHF/UHF/trans.def | 133 - sample/IniUHF/UHF/zqp_orbital_opt.dat | 69 - sample/IniUHF/UHF/zvo_check.dat | 260 - sample/IniUHF/UHF/zvo_eigen.dat | 32 - sample/IniUHF/UHF/zvo_gap.dat | 1 - sample/IniUHF/UHF/zvo_result.dat | 2 - sample/IniUHF/coulombintra.def | 21 - sample/IniUHF/geometry.dat | 23 - sample/IniUHF/greenone.def | 517 -- sample/IniUHF/greentwo.def | 1541 ----- sample/IniUHF/gutzwilleridx.def | 25 - sample/IniUHF/hybrid.e666240 | 2 - sample/IniUHF/hybrid.o666240 | 59 - sample/IniUHF/i.sh | 20 - sample/IniUHF/jastrowidx.def | 281 - sample/IniUHF/lattice.gp | 404 -- sample/IniUHF/locspn.def | 21 - sample/IniUHF/modpara.def | 30 - sample/IniUHF/namelist.def | 11 - sample/IniUHF/namelist1.def | 10 - sample/IniUHF/orbitalidx.def | 325 - sample/IniUHF/output/zqp_gutzwiller_opt.dat | 9 - sample/IniUHF/output/zqp_jastrow_opt.dat | 41 - sample/IniUHF/output/zqp_opt.dat | 1 - sample/IniUHF/output/zqp_orbital_opt.dat | 69 - sample/IniUHF/output/zvo_SRinfo.dat | 1001 ---- sample/IniUHF/output/zvo_out_001.dat | 1000 ---- sample/IniUHF/output/zvo_time_001.dat | 1001 ---- sample/IniUHF/output/zvo_var_001.dat | 1000 ---- sample/IniUHF/qptransidx.def | 73 - sample/IniUHF/sek_hybrid.sh | 46 - sample/IniUHF/trans.def | 133 - sample/IniUHF/zqp_orbital_opt.dat | 69 - sample/IniUHF/zqp_orbital_opt_org.dat | 69 - sample/IniUHF/zvo_check.dat | 105 - sample/IniUHF/zvo_eigen.dat | 32 - sample/IniUHF/zvo_gap.dat | 1 - sample/IniUHF/zvo_result.dat | 2 - .../UHF/reference/zqp_APOrbital_opt.dat | 37 + .../square/UHF/reference/zvo_check.dat | 88 + .../square/UHF/reference/zvo_eigen.dat | 16 + .../Hubbard/square/UHF/reference/zvo_gap.dat | 1 + .../square/UHF/reference/zvo_result.dat | 2 + .../UHF/reference/zqp_APOrbital_opt.dat | 69 + .../triangular/UHF/reference/zvo_check.dat | 113 + .../triangular/UHF/reference/zvo_eigen.dat | 16 + .../triangular/UHF/reference/zvo_gap.dat | 1 + .../triangular/UHF/reference/zvo_result.dat | 2 + 198 files changed, 345 insertions(+), 39069 deletions(-) delete mode 100644 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sample/Standard/Hubbard/triangular/UHF/reference/zqp_APOrbital_opt.dat create mode 100644 sample/Standard/Hubbard/triangular/UHF/reference/zvo_check.dat create mode 100644 sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat create mode 100644 sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat create mode 100644 sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat diff --git a/sample/4by1_Hubbrad/MakeHubbard/2Djastr.prl b/sample/4by1_Hubbrad/MakeHubbard/2Djastr.prl deleted file mode 100644 index 75968583..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/2Djastr.prl +++ /dev/null @@ -1,130 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK norbital L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $cnt = 0; - for($x_i=0;$x_i<=$L_x/2;$x_i++){ - for($y_i=$x_i;$y_i<=$L_y/2;$y_i++){ - if($x_i>0 || $y_i >0){ - $dis = $x_i**2+$y_i**2; - $cnt_var[$dis] = $cnt; - $cnt += 1; - } - } - } - - - $num_var = $L_x/4*($L_x/2+3)+1; - $unc_var = $num_var-1; - $fname="zjastrowidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NKastrowIdx $num_var \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_JastrowIdx ====== \n"; - printf FILE "========misawa======== \n"; - #for($j=0;$j<=$cnt_max;$j+=1){ - #" $tmp_2=sqrt($dis[$j]); - #" print "$j $tmp_2 \n"; - #"} - - #for($i=0;$i<$sub_comp;$i++){ - # $match[$i]=0; - #} - - for($all_i=0;$all_i<$All_N;$all_i+=1){ - $orb_i = $all_i % $orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - $x_i=$site_i%$L_x; - $y_i=($site_i-$x_i)/$L_x; - for($all_j=0;$all_j<$All_N;$all_j++){ - $orb_j = $all_j % $orb_num; - $site_j = ($all_j-$orb_j)/$orb_num; - - $x_j=$site_j%$L_x; - $y_j=($site_j-$x_j)/$L_x; - - $diff_x = ($x_i-$x_j+$L_x)%$L_x; - $diff_y = ($y_i-$y_j+$L_y)%$L_y; - - if($all_j!=$all_i){ - if($orb_i==0 && $orb_j==0){ - if($diff_x > $L_x/2){ - $diff_x = $diff_x-$L_x; - } - if($diff_y > $L_y/2){ - $diff_y = $diff_y-$L_y; - } - $dis = $diff_x**2 + $diff_y**2; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt_var[$dis]); - }else{ - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$unc_var); - } - } - } - } - for($i=0;$i<$num_var-1;$i++){ - if($i >= ($num_var-1)/2 && $i< ($num_var-1)/2+1){ - printf FILE ("%4d %4d \n",$i,0); - }else{ - printf FILE ("%4d %4d \n",$i,1); - } - } - printf FILE ("%4d %4d \n",$i,0); - - close(FILE); - printf("2Djastr.prl finish \n"); - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - - diff --git a/sample/4by1_Hubbrad/MakeHubbard/2doublon_holon.prl b/sample/4by1_Hubbrad/MakeHubbard/2doublon_holon.prl deleted file mode 100644 index e987c229..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/2doublon_holon.prl +++ /dev/null @@ -1,89 +0,0 @@ -#!/usr/local/bin/perl -# #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK U_inter L_x=$L_x L_y=$L_y J=$J orb=$orb_num All_N=$All_N \n"); - - $fname="zdoublonholon2siteidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NDoublonHolon2siteIdx 2 \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_xi_xi_DoublonHolon2siteIdx ====== \n"; - printf FILE "========misawa======== \n"; - - for($i=0;$i<$Ns;$i++){ - $x=$i%$L_x; - $y=($i-$x)/$L_x; - - $x_tmp=($x+1)%$L_x; - $y_tmp=($y+1)%$L_x; - $inp[0]=$x_tmp+$L_x*$y_tmp; - - $x_tmp=($x-1+$L_x)%$L_x; - $y_tmp=($y-1+$L_x)%$L_x; - $inp[1]=$x_tmp+$L_x*$y_tmp; - - $x_tmp=($x+1)%$L_x; - $y_tmp=($y-1+$L_x)%$L_x; - $inp[2]=$x_tmp+$L_x*$y_tmp; - - $x_tmp=($x-1+$L_x)%$L_x; - $y_tmp=($y+1)%$L_x; - $inp[3]=$x_tmp+$L_x*$y_tmp; - - printf FILE ("%4d %4d %4d %4d\n",$i,$inp[0],$inp[1],0); - printf FILE ("%4d %4d %4d %4d\n",$i,$inp[2],$inp[3],1); - } - for($i=0;$i<12;$i++){ - printf FILE ("%4d %4d \n",$i,1); - } - close(FILE); - printf("2doublon_holon.prl finish \n"); - -sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'J'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $J = $tmp[1]; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/4doublon_holon.prl b/sample/4by1_Hubbrad/MakeHubbard/4doublon_holon.prl deleted file mode 100644 index 13eea85f..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/4doublon_holon.prl +++ /dev/null @@ -1,89 +0,0 @@ -#!/usr/local/bin/perl -# #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK U_inter L_x=$L_x L_y=$L_y J=$J orb=$orb_num All_N=$All_N \n"); - - $fname="zdoublonholon4siteidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NDoublonHolon4siteIdx 1 \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_xi_xi_xi_xi_DoublonHolon4siteIdx====== \n"; - printf FILE "========misawa======== \n"; - - for($i=0;$i<$Ns;$i++){ - $x=$i%$L_x; - $y=($i-$x)/$L_x; - - $x_tmp=($x+1)%$L_x; - $y_tmp=$y; - $inp[0]=$x_tmp+$L_x*$y_tmp; - - $x_tmp=($x-1+$L_x)%$L_x; - $y_tmp=$y; - $inp[1]=$x_tmp+$L_x*$y_tmp; - - $x_tmp=$x; - $y_tmp=($y+1)%$L_x; - $inp[2]=$x_tmp+$L_x*$y_tmp; - - $x_tmp=$x; - $y_tmp=($y-1+$L_x)%$L_x; - $inp[3]=$x_tmp+$L_x*$y_tmp; - - printf FILE ("%4d %4d %4d %4d %4d %4d\n",$i,$inp[0],$inp[1],$inp[2],$inp[3],0); - } - for($i=0;$i<10;$i++){ - printf FILE ("%4d %4d \n",$i,1); - } - close(FILE); - printf("4doublon_holon.prl finish \n"); - -sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'J'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $J = $tmp[1]; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/CisAjs.prl b/sample/4by1_Hubbrad/MakeHubbard/CisAjs.prl deleted file mode 100644 index 78e53235..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/CisAjs.prl +++ /dev/null @@ -1,83 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK CisAjs L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - $tmp=2*$All_N**2; - - $fname="zcisajs.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NCisAjs $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========Green functions ====== \n"; - printf FILE "========misawa======== \n"; - - $all_cnt=0; - for($i=0;$i<$All_N;$i+=1){ - for($j=0;$j<$All_N;$j+=1){ - printf FILE (" %4d %4d %4d %4d\n",$all_cnt,$i,$j,0); - $all_cnt+=1; - } - } - for($i=0;$i<$All_N;$i+=1){ - for($j=0;$j<$All_N;$j+=1){ - printf FILE (" %4d %4d %4d %4d\n",$all_cnt,$i,$j,1); - $all_cnt+=1; - } - } - if($all_cnt!=2*$All_N**2){ - printf("ERROR IN CisAjs.prl \n"); - } - printf("CisAjs.prl finish \n"); - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/CisAjsCktAlt.prl b/sample/4by1_Hubbrad/MakeHubbard/CisAjsCktAlt.prl deleted file mode 100644 index fb6cde15..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/CisAjsCktAlt.prl +++ /dev/null @@ -1,11 +0,0 @@ -#!/usr/local/bin/perl - - $tmp = 0; - $fname="zcisajscktalt.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NCisAjsCktAlt $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========Green functions for Sq AND Nq ====== \n"; - printf FILE "========misawa======== \n"; - close(FILE); diff --git a/sample/4by1_Hubbrad/MakeHubbard/CisAjsCktAltDC.prl b/sample/4by1_Hubbrad/MakeHubbard/CisAjsCktAltDC.prl deleted file mode 100644 index c3469e09..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/CisAjsCktAltDC.prl +++ /dev/null @@ -1,118 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK CisAjsCktAlt L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $tmp=6*$All_N*$All_N; - $fname="zcisajscktaltdc.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NCisAjsCktAltDC $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========Green functions for Sq AND Nq ====== \n"; - printf FILE "========misawa======== \n"; - - $cnt=0; - for($i=0;$i<$All_N;$i+=1){ - for($j=0;$j<$All_N;$j+=1){ - $inp[0]=$i; - $inp[1]=$i; - $inp[2]=0; - $inp[3]=$j; - $inp[4]=$j; - $inp[5]=0; - printf FILE " $inp[0] $inp[1] $inp[2] $inp[3] $inp[4] $inp[5]\n"; - $cnt+=1; - $inp[2]=0; - $inp[5]=1; - printf FILE " $inp[0] $inp[1] $inp[2] $inp[3] $inp[4] $inp[5]\n"; - $cnt+=1; - $inp[2]=1; - $inp[5]=0; - printf FILE " $inp[0] $inp[1] $inp[2] $inp[3] $inp[4] $inp[5]\n"; - $cnt+=1; - $inp[2]=1; - $inp[5]=1; - printf FILE " $inp[0] $inp[1] $inp[2] $inp[3] $inp[4] $inp[5]\n"; - $cnt+=1; - } - } - for($i=0;$i<$All_N;$i+=1){ - for($j=0;$j<$All_N;$j+=1){ -#============================== - $inp[0]=$i; - $inp[1]=$j; - $inp[2]=0; - $inp[3]=$j; - $inp[4]=$i; - $inp[5]=1; - printf FILE " $inp[0] $inp[1] $inp[2] $inp[3] $inp[4] $inp[5]\n"; - $cnt+=1; - $inp[0]=$i; - $inp[1]=$j; - $inp[2]=1; - $inp[3]=$j; - $inp[4]=$i; - $inp[5]=0; - printf FILE " $inp[0] $inp[1] $inp[2] $inp[3] $inp[4] $inp[5]\n"; - $cnt+=1; -#=============================== - } - } - close(FILE); - if($cnt!=6*$All_N**2){ - printf("ERROR IN CisAjsCktAltDC.prl \n"); - } - printf("CisAjsCktAltDC.prl finish \n"); - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/JJ_inter.prl b/sample/4by1_Hubbrad/MakeHubbard/JJ_inter.prl deleted file mode 100644 index 38146dce..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/JJ_inter.prl +++ /dev/null @@ -1,142 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK J_inter $J $U $All_N L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $tmp=2*$All_N; - $fname="zhund.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NHund $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========HundCoupling ====== \n"; - printf FILE "========misawa======== \n"; - -# inter site J - $J_hund = -0.5*$J; - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i = $orb_num*$site_i+$orb_i; - $x = $site_i%$L_x; - $y = ($site_i-$x)/$L_x; - - #(1,1) - $x_tmp = ($x+1)%$L_x; - $y_tmp = ($y+0)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_hund); - #(1,-1) - $x_tmp = ($x+0)%$L_x; - $y_tmp = ($y+1+$L_y)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_hund); - } - } - - close(FILE); - - $tmp=0;#$L*($orb_num*$orb_num-$orb_num); - $fname="zpairhop.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NPairHop $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========PairHopping ====== \n"; - printf FILE "========misawa======== \n"; - - close(FILE); - - $tmp=2*$All_N; - $fname="zexchange.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NExchange $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========ExchangeCoupling ====== \n"; - printf FILE "========misawa======== \n"; - - - $J_exc = -0.5*$J; - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i = $orb_num*$site_i+$orb_i; - $x = $site_i%$L_x; - $y = ($site_i-$x)/$L_x; - - #(1,1) - $x_tmp = ($x+1)%$L_x; - $y_tmp = ($y+0)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_exc); - #(1,-1) - $x_tmp = ($x+0)%$L_x; - $y_tmp = ($y+1+$L_y)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_exc); - } - } - close(FILE); - printf "J_inter.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - if($tmp[0] eq 'U'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $U = $tmp[1]; - } - if($tmp[0] eq 'J'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $J = $tmp[1]; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/JU_inter.prl b/sample/4by1_Hubbrad/MakeHubbard/JU_inter.prl deleted file mode 100644 index ff9e134f..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/JU_inter.prl +++ /dev/null @@ -1,97 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK U_inter $U $J $All_N L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - - $tmp=2*$All_N; - $fname="zcoulombinter.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NCoulombInter $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========CoulombInter ====== \n"; - printf FILE "========misawa======== \n"; - - $J_V = -0.25*$J; - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i = $orb_num*$site_i+$orb_i; - $x = $site_i%$L_x; - $y = ($site_i-$x)/$L_x; - - #(1,0) - $x_tmp = ($x+1)%$L_x; - $y_tmp = ($y+0)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_V); - #(0,1) - $x_tmp = ($x+0)%$L_x; - $y_tmp = ($y+1+$L_y)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_V); - } - } - close(FILE); - printf "U_inter.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - if($tmp[0] eq 'J'){ - $J = $tmp[1]; - } - if($tmp[0] eq 'U'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $U = $tmp[1]; - } - - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/J_inter.prl b/sample/4by1_Hubbrad/MakeHubbard/J_inter.prl deleted file mode 100644 index d6c81ed5..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/J_inter.prl +++ /dev/null @@ -1,144 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK J_inter $J $U $All_N L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $tmp=0*2*$All_N; - $fname="zhund.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NHund $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========HundCoupling ====== \n"; - printf FILE "========misawa======== \n"; - -# inter site J -=pod - $J_hund = -0.5*$J; - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i = $orb_num*$site_i+$orb_i; - $x = $site_i%$L_x; - $y = ($site_i-$x)/$L_x; - - #(1,1) - $x_tmp = ($x+1)%$L_x; - $y_tmp = ($y+0)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_hund); - #(1,-1) - $x_tmp = ($x+0)%$L_x; - $y_tmp = ($y+1+$L_y)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_hund); - } - } -=cut - close(FILE); - - $tmp=0;#$L*($orb_num*$orb_num-$orb_num); - $fname="zpairhop.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NPairHop $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========PairHopping ====== \n"; - printf FILE "========misawa======== \n"; - - close(FILE); - - $tmp=0*2*$All_N; - $fname="zexchange.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NExchange $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========ExchangeCoupling ====== \n"; - printf FILE "========misawa======== \n"; - -=pod - $J_exc = -0.5*$J; - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i = $orb_num*$site_i+$orb_i; - $x = $site_i%$L_x; - $y = ($site_i-$x)/$L_x; - - #(1,1) - $x_tmp = ($x+1)%$L_x; - $y_tmp = ($y+0)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_exc); - #(1,-1) - $x_tmp = ($x+0)%$L_x; - $y_tmp = ($y+1+$L_y)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_exc); - } - } -=cut - close(FILE); - printf "J_inter.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - if($tmp[0] eq 'U'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $U = $tmp[1]; - } - if($tmp[0] eq 'J'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $J = $tmp[1]; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/MakeMiyakeTransfer.prl b/sample/4by1_Hubbrad/MakeHubbard/MakeMiyakeTransfer.prl deleted file mode 100644 index fc58440b..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/MakeMiyakeTransfer.prl +++ /dev/null @@ -1,292 +0,0 @@ -#!/usr/local/bin/perl - print "start !! \n"; - - for($T_i=1;$T_i<=12;$T_i++){ - &input_T; - } - &NtoM; -#========= some exceptions ======================= - $trans[5][0][0] = -0.020; - $trans[5][1][1] = 0.008; - $trans[5][3][3] = 0.008; - $trans[6][1][1] = 0.008; - $trans[6][3][3] = 0.008; - - $trans[7][3][3] = 0.100; - $trans[8][3][3] = 0.100; - $trans[9][1][1] = 0.100; - $trans[10][1][1] = 0.100; - - $trans[7][2][2] = 0.200; - $trans[8][2][2] = 0.200; - $trans[9][2][2] = 0.200; - $trans[10][2][2] = 0.200; -#================================================= - - - for($T_i=1;$T_i<=12;$T_i++){ - for($i=0;$i<5;$i++){ - for($j=0;$j<5;$j++){ - $tmp = $trans[$T_i][$i][$j]; - $tmp_abs = abs($trans[$T_i][$i][$j]); - for($cnt=0;$cnt<$Anum[$T_i];$cnt++){ - if(abs($tmp_abs-$Nakamura[$T_i][$cnt])<0.0001){ - $trans[$T_i][$i][$j] = $tmp/$tmp_abs*$Miyake[$T_i][$cnt]; - last; - } - } - } - } - } - - for($T_i=1;$T_i<=12;$T_i++){ - $fname="QST$T_i.txt"; - open(FILE,">$fname"); - for($i=0;$i<5;$i++){ - for($j=0;$j<5;$j++){ - printf FILE (" %lf\n",$trans[$T_i][$i][$j]); - } - } - close(FILE); - } -# $T_i=11; -# for($i=0;$i<5;$i++){ -# for($j=$i;$j<5;$j++){ -# printf("trans[$T_i][$i][$j] = $trans[$T_i][$i][$j]\n"); -# } -# } -# printf("\n"); -# $T_i=12; -# for($i=0;$i<5;$i++){ -# for($j=$i;$j<5;$j++){ -# printf("trans[$T_i][$i][$j] = $trans[$T_i][$i][$j]\n"); -# } -# } - - - sub input_T{ - #input START - $cnt=0; - $file=sprintf("QT$T_i.txt"); - printf("$file \n"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] \n"; - $int_x = $cnt%5; - $int_y = ($cnt-$int_x)/5; - $trans[$T_i][$int_y][$int_x]=$tmp[0]; - $cnt+=1; - } - #printf "$cnt \n"; - #input FINISH - } - - sub NtoM{ - -#======== T1 Start=======================# - $Anum[1] = 8; - - $Nakamura[1][0] = 0.316; - $Miyake[1][0] = 0.315; - - $Nakamura[1][1] = 0.214; - $Miyake[1][1] = 0.206; - - $Nakamura[1][2] = 0.077; - $Miyake[1][2] = 0.073; - - $Nakamura[1][3] = 0.135; - $Miyake[1][3] = 0.137; - - $Nakamura[1][4] = 0.175; - $Miyake[1][4] = 0.165; - - $Nakamura[1][5] = 0.080; - $Miyake[1][5] = 0.072; - - $Nakamura[1][6] = 0.075; - $Miyake[1][6] = 0.073; - - $Nakamura[1][7] = 0.187; - $Miyake[1][7] = 0.152; -#======== T1 Finish=======================# - -#======== T2 Start=======================# - $Anum[2] = 9; - - $Nakamura[2][0] = 0.317; - $Miyake[2][0] = 0.315; - - $Nakamura[2][1] = 0.214; - $Miyake[2][1] = 0.206; - - $Nakamura[2][2] = 0.077; - $Miyake[2][2] = 0.073; - - $Nakamura[2][3] = 0.135; - $Miyake[2][3] = 0.137; - - $Nakamura[2][4] = 0.175; - $Miyake[2][4] = 0.165; - - $Nakamura[2][5] = 0.080; - $Miyake[2][5] = 0.072; - - $Nakamura[2][6] = 0.075; - $Miyake[2][6] = 0.073; - - $Nakamura[2][7] = 0.187; - $Miyake[2][7] = 0.152; - - $Nakamura[2][8] = 0.252; - $Miyake[2][8] = 0.253; -#======== T2 Finish=======================# - -#======== T3,T4 Start=======================# - - for($T_i=3;$T_i<=4;$T_i++){ - $Anum[$T_i] = 10; - - $Nakamura[$T_i][0] = 0.059; - $Miyake[$T_i][0] = 0.067; - - $Nakamura[$T_i][1] = 0.139; - $Miyake[$T_i][1] = 0.138; - - $Nakamura[$T_i][2] = 0.147; - $Miyake[$T_i][2] = 0.135; - - $Nakamura[$T_i][3] = 0.003; - $Miyake[$T_i][3] = 0.013; - - $Nakamura[$T_i][4] = 0.145; - $Miyake[$T_i][4] = 0.137; - - $Nakamura[$T_i][5] = 0.182; - $Miyake[$T_i][5] = 0.159; - - $Nakamura[$T_i][6] = 0.342; - $Miyake[$T_i][6] = 0.345; - - $Nakamura[$T_i][7] = 0.008; - $Miyake[$T_i][7] = 0.019; - - $Nakamura[$T_i][8] = 0.182; - $Miyake[$T_i][8] = 0.159; - - $Nakamura[$T_i][9] = 0.131; - $Miyake[$T_i][9] = 0.118; - } -#======== T3,T4 Finish=======================# - -#======== T5,T6 Start=======================# - for($T_i=5;$T_i<=6;$T_i++){ - $Anum[$T_i] = 7; - - $Nakamura[$T_i][0] = 0.020; - $Miyake[$T_i][0] = 0.019; - - $Nakamura[$T_i][1] = 0.008; - $Miyake[$T_i][1] = 0.012; - - #===== See exceptions !!! ============== - $Nakamura[$T_i][2] = 0.007; - $Miyake[$T_i][2] = 0.002; - - $Nakamura[$T_i][3] = 0.025; - $Miyake[$T_i][3] = 0.018; - - $Nakamura[$T_i][4] = 0.002; - $Miyake[$T_i][4] = 0.004; - - $Nakamura[$T_i][5] = 0.035; - $Miyake[$T_i][5] = 0.038; - - $Nakamura[$T_i][6] = 0.034; - $Miyake[$T_i][6] = 0.024; - } -#======== T5,T6 Finish=======================# - -#======== T7,T8,T9,T10 Start=======================# - for($T_i=7;$T_i<=10;$T_i++){ - $Anum[$T_i] = 13; - - $Nakamura[$T_i][0] = 0.021; - $Miyake[$T_i][0] = 0.018; - - $Nakamura[$T_i][1] = 0.030; - $Miyake[$T_i][1] = 0.033; - - $Nakamura[$T_i][2] = 0.009; - $Miyake[$T_i][2] = 0.010; - - #===== See exceptions !!! ============== - $Nakamura[$T_i][3] = 0.100; - $Miyake[$T_i][3] = 0.009; - - $Nakamura[$T_i][4] = 0.007; - $Miyake[$T_i][4] = 0.001; - - $Nakamura[$T_i][5] = 0.015; - $Miyake[$T_i][5] = 0.009; - - $Nakamura[$T_i][6] = 0.020; - $Miyake[$T_i][6] = 0.010; - - $Nakamura[$T_i][7] = 0.200; - $Miyake[$T_i][7] = 0.015; - - $Nakamura[$T_i][8] = 0.001; - $Miyake[$T_i][8] = 0.003; - - $Nakamura[$T_i][9] = 0.005; - $Miyake[$T_i][9] = 0.001; - - $Nakamura[$T_i][10] = 0.029; - $Miyake[$T_i][10] = 0.036; - - $Nakamura[$T_i][11] = 0.018; - $Miyake[$T_i][11] = 0.011; - - $Nakamura[$T_i][12] = 0.032; - $Miyake[$T_i][12] = 0.030; - } -#======== T7,T8,T9,T10 Finish=======================# - -#======== T11,T12 Start=======================# - for($T_i=11;$T_i<=12;$T_i++){ - $Anum[$T_i] = 8; - - $Nakamura[$T_i][0] = 0.011; - $Miyake[$T_i][0] = 0.000; - - $Nakamura[$T_i][1] = 0.004; - $Miyake[$T_i][1] = 0.009; - - $Nakamura[$T_i][2] = 0.018; - $Miyake[$T_i][2] = 0.035; - - $Nakamura[$T_i][3] = 0.020; - $Miyake[$T_i][3] = 0.000; - - $Nakamura[$T_i][4] = 0.015; - $Miyake[$T_i][4] = 0.034; - - $Nakamura[$T_i][5] = 0.088; - $Miyake[$T_i][5] = 0.139; - - $Nakamura[$T_i][6] = 0.002; - $Miyake[$T_i][6] = 0.000; - - $Nakamura[$T_i][7] = 0.025; - $Miyake[$T_i][7] = 0.055; - } -#======== T11,T12 Finish=======================# - - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/RANtrans.prl b/sample/4by1_Hubbrad/MakeHubbard/RANtrans.prl deleted file mode 100644 index 5ec19edb..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/RANtrans.prl +++ /dev/null @@ -1,197 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK trans L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $t1 = 0.3/4.0; - $t2 = 1.7/4.0; - $t3 = 0.2/4.0; - $t4 = 1.0/4.0; - - - $tmp=12*$All_N; - $tmp=2*$tmp; - $fname="ztransfer.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NTransfer $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_s_tijs ====== \n"; - printf FILE "========misawa======== \n"; - - # up spin -for($spin_i=0;$spin_i<2;$spin_i++){ - for($all_i=0;$all_i<$All_N;$all_i+=1){ - $orb_i = $all_i%$orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - $i_x = $site_i%$L_x; - $i_y = ($site_i-$i_x)/$L_x; - - #nearest - $orb_j = $orb_i; - #(1,0) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t3; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(-1,0) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t3; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(0,1) - $tmp_x = $i_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t3; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(0,-1) - $tmp_x = $i_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t3; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - - #nearest hibridaization - if($orb_i==0){ - $orb_j = 1; - }else{ - $orb_j = 0; - } - #(1,0) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t4; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(-1,0) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t4; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(0,1) - $tmp_x = $i_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = -1.0*$t4; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(0,-1) - $tmp_x = $i_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = -1.0*$t4; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - - #next nearest - $orb_j = $orb_i; - #(1,1) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - if($orb_i==0){ - $tmp = $t1; - }else{ - $tmp = $t2; - } - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(-1,-1) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - if($orb_i==0){ - $tmp = $t1; - }else{ - $tmp = $t2; - } - $all_j = $tmp_site*$orb_num+$orb_j; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(-1,1) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - if($orb_i==0){ - $tmp = $t2; - }else{ - $tmp = $t1; - } - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(1,-1) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - if($orb_i==0){ - $tmp = $t2; - }else{ - $tmp = $t1; - } - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - } -} - close(FILE); - printf "trans.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/U_inter.prl b/sample/4by1_Hubbrad/MakeHubbard/U_inter.prl deleted file mode 100644 index dc1078bd..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/U_inter.prl +++ /dev/null @@ -1,98 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK U_inter $U $J $All_N L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - - $tmp=0*2*$All_N; - $fname="zcoulombinter.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NCoulombInter $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========CoulombInter ====== \n"; - printf FILE "========misawa======== \n"; -=pod - $J_V = -0.25*$J; - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i = $orb_num*$site_i+$orb_i; - $x = $site_i%$L_x; - $y = ($site_i-$x)/$L_x; - - #(1,0) - $x_tmp = ($x+1)%$L_x; - $y_tmp = ($y+0)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_V); - #(0,1) - $x_tmp = ($x+0)%$L_x; - $y_tmp = ($y+1+$L_y)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$J_V); - } - } -=cut - close(FILE); - printf "U_inter.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - if($tmp[0] eq 'J'){ - $J = $tmp[1]; - } - if($tmp[0] eq 'U'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $U = $tmp[1]; - } - - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/U_intra.prl b/sample/4by1_Hubbrad/MakeHubbard/U_intra.prl deleted file mode 100644 index ac20a351..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/U_intra.prl +++ /dev/null @@ -1,84 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - #$All_N=$Ns*$orb_num; - printf("CHECK U_intra: $U L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - #$intra_U = 2.03; - #$intra_U = 2.0; - #$tmp_U = $intra_U*$lambda; - #$tmp_U = $intra_U; - $tmp_U = $U; - - $tmp=$L*$orb_num; - $fname="zcoulombintra.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NCoulombIntra $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========CoulombIntra ====== \n"; - printf FILE "========misawa======== \n"; - - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i=$orb_num*$site_i+$orb_i; - printf FILE ("%4d %lf \n",$all_i,$tmp_U); - } - } - close(FILE); - printf "U_intra.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - if($tmp[0] eq 'U'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $U = $tmp[1]; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/VU_inter.prl b/sample/4by1_Hubbrad/MakeHubbard/VU_inter.prl deleted file mode 100644 index 85901da6..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/VU_inter.prl +++ /dev/null @@ -1,102 +0,0 @@ -#!/usr/local/bin/perl - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK U_inter $U $J $All_N L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - - $tmp=2*$All_N; - $fname="zcoulombinter.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NCoulombInter $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========CoulombInter ====== \n"; - printf FILE "========misawa======== \n"; - - #$J_V = -0.25*$J; - for($site_i=0;$site_i<$Ns;$site_i+=1){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - $all_i = $orb_num*$site_i+$orb_i; - $x = $site_i%$L_x; - $y = ($site_i-$x)/$L_x; - - #(1,0) - $x_tmp = ($x+1)%$L_x; - $y_tmp = ($y+0)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$V); - #(0,1) - $x_tmp = ($x+0)%$L_x; - $y_tmp = ($y+1+$L_y)%$L_y; - $site_j = $x_tmp+$L_x*$y_tmp; - $all_j = $orb_num*$site_j+$orb_i; - printf FILE ("%4d %4d %lf\n",$all_i,$all_j,$V); - } - } - - close(FILE); - printf "U_inter.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - if($tmp[0] eq 'J'){ - $J = $tmp[1]; - } - if($tmp[0] eq 'U'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $U = $tmp[1]; - } - if($tmp[0] eq 'V'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $V = $tmp[1]; - } - - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/def_J_VMC.sh b/sample/4by1_Hubbrad/MakeHubbard/def_J_VMC.sh deleted file mode 100644 index ad92222a..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/def_J_VMC.sh +++ /dev/null @@ -1,15 +0,0 @@ -perl -w trans.prl -perl -w U_intra.prl -perl -w JU_inter.prl -perl -w JJ_inter.prl -perl -w local.prl -perl -w gutzw.prl -perl -w 2doublon_holon.prl -perl -w 4doublon_holon.prl -#perl -w jastr.prl -perl -w jastr.prl -perl -w qptrans.prl -perl -w norbital.prl -perl -w CisAjs.prl -perl -w CisAjsCktAlt.prl -perl -w CisAjsCktAltDC.prl diff --git a/sample/4by1_Hubbrad/MakeHubbard/def_VMC.sh b/sample/4by1_Hubbrad/MakeHubbard/def_VMC.sh deleted file mode 100644 index dbeb28df..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/def_VMC.sh +++ /dev/null @@ -1,15 +0,0 @@ -perl -w trans.prl -perl -w U_intra.prl -perl -w U_inter.prl -perl -w J_inter.prl -perl -w local.prl -perl -w gutzw.prl -perl -w 2doublon_holon.prl -perl -w 4doublon_holon.prl -#perl -w jastr.prl -perl -w jastr.prl -perl -w qptrans.prl -perl -w norbital.prl -perl -w CisAjs.prl -perl -w CisAjsCktAlt.prl -perl -w CisAjsCktAltDC.prl diff --git a/sample/4by1_Hubbrad/MakeHubbard/def_V_VMC.sh b/sample/4by1_Hubbrad/MakeHubbard/def_V_VMC.sh deleted file mode 100644 index 6b658e72..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/def_V_VMC.sh +++ /dev/null @@ -1,15 +0,0 @@ -perl -w trans.prl -perl -w U_intra.prl -perl -w VU_inter.prl -perl -w J_inter.prl -perl -w local.prl -perl -w gutzw.prl -perl -w 2doublon_holon.prl -perl -w 4doublon_holon.prl -#perl -w jastr.prl -perl -w jastr.prl -perl -w qptrans.prl -perl -w norbital.prl -perl -w CisAjs.prl -perl -w CisAjsCktAlt.prl -perl -w CisAjsCktAltDC.prl diff --git a/sample/4by1_Hubbrad/MakeHubbard/gutzw.prl b/sample/4by1_Hubbrad/MakeHubbard/gutzw.prl deleted file mode 100644 index 347f0cf1..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/gutzw.prl +++ /dev/null @@ -1,83 +0,0 @@ -#!/usr/local/bin/perl - # print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK gutzwiller L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $tmp = $orb_num; - $fname="zgutzwilleridx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NGutzwillerIdx $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========Gutzwiller ====== \n"; - printf FILE "========misawa======== \n"; - - for($all_i=0;$all_i<$All_N;$all_i+=1){ - $orb_i = $all_i%$orb_num; - #$site_i = ($all_i-$orb_i)/$orb_num; - #$i_x = $site_i%$L_x; - #$i_y = ($site_i-$i_x)/$L_x; - - #$sub_x=($i_x%2+2*$i_y)%4; - #$tmp = ($i_x+$i_y)%2; - printf FILE ("%4d %4d\n",$all_i,$orb_i); - } - for($orb_i=0;$orb_i<$orb_num;$orb_i+=1){ - printf FILE ("%4d %4d\n",$orb_i,1); - } - close(FILE); - printf "gutzw.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - - diff --git a/sample/4by1_Hubbrad/MakeHubbard/input.txt b/sample/4by1_Hubbrad/MakeHubbard/input.txt deleted file mode 100644 index 32136456..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/input.txt +++ /dev/null @@ -1,7 +0,0 @@ - Lx 4 - Ly 4 - lambda 0.0 - orb_num 1 - J 0.0 - U 4.0 - V 0.0 diff --git a/sample/4by1_Hubbrad/MakeHubbard/jastr.prl b/sample/4by1_Hubbrad/MakeHubbard/jastr.prl deleted file mode 100644 index 9961f6c1..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/jastr.prl +++ /dev/null @@ -1,126 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK norbital L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $cnt = 0; - for($x_i=0;$x_i<=$L_x/2;$x_i++){ - for($y_i=$x_i;$y_i<=$L_y/2;$y_i++){ - if($x_i>0 || $y_i >0){ - $dis = $x_i**2+$y_i**2; - $cnt_var[$dis] = $cnt; - $cnt += 1; - } - } - } - - $num_var = ($L_x/2+1)*($L_x/2+2)/2-1; - #caution!! For anisotropic case, avobe expression is no longer valid !!!! - $fname="zjastrowidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NKastrowIdx $num_var \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_JastrowIdx ====== \n"; - printf FILE "========misawa======== \n"; - #for($j=0;$j<=$cnt_max;$j+=1){ - #" $tmp_2=sqrt($dis[$j]); - #" print "$j $tmp_2 \n"; - #"} - - #for($i=0;$i<$sub_comp;$i++){ - # $match[$i]=0; - #} - - for($all_i=0;$all_i<$All_N;$all_i+=1){ - $orb_i = $all_i % $orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - $x_i=$site_i%$L_x; - $y_i=($site_i-$x_i)/$L_x; - - for($all_j=0;$all_j<$All_N;$all_j++){ - $orb_j = $all_j % $orb_num; - $site_j = ($all_j-$orb_j)/$orb_num; - - $x_j=$site_j%$L_x; - $y_j=($site_j-$x_j)/$L_x; - - $diff_x = ($x_i-$x_j+$L_x)%$L_x; - $diff_y = ($y_i-$y_j+$L_y)%$L_y; - - if($all_j!=$all_i){ - if($diff_x > $L_x/2){ - $diff_x = $diff_x-$L_x; - } - if($diff_y > $L_y/2){ - $diff_y = $diff_y-$L_y; - } - $dis = $diff_x**2 + $diff_y**2; - $tmp_i = $cnt_var[$dis]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$tmp_i); - } - } - } - for($i=0;$i<$num_var;$i++){ - if($i == ($num_var)/2 ){ - printf FILE ("%4d %4d \n",$i,0); - }else{ - printf FILE ("%4d %4d \n",$i,1); - } - } - - close(FILE); - printf("jast.prl finish \n"); - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - - diff --git a/sample/4by1_Hubbrad/MakeHubbard/ljastr.prl b/sample/4by1_Hubbrad/MakeHubbard/ljastr.prl deleted file mode 100644 index f231d509..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/ljastr.prl +++ /dev/null @@ -1,199 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK jastraw L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $unit_num = 4; - - $num = $orb_num*($orb_num-1)/2; - $tmp = $num*$unit_num+$orb_num*$orb_num*4*$unit_num+1; - $oth = $num*$unit_num+$orb_num*$orb_num*4*$unit_num; - $fname="zjastrowidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NJastrowIdx $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_JastrowIdx ====== \n"; - printf FILE "========misawa======== \n"; - #for($j=0;$j<=$cnt_max;$j+=1){ - #" $tmp_2=sqrt($dis[$j]); - #" print "$j $tmp_2 \n"; - #"} -# initialization for onsite - $cnt = 0; - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=$orb_i+1;$orb_j<$orb_num;$orb_j++){ - $tmp_cnt[$orb_i][$orb_j] = $cnt; - $cnt+=1; - } - } - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=0;$orb_j<$orb_num;$orb_j++){ - if($orb_j<$orb_i){ - $tmp_cnt[$orb_i][$orb_j] = $tmp_cnt[$orb_j][$orb_i]; - } - if($orb_j==$orb_i){ - $tmp_cnt[$orb_i][$orb_j] = $num*$unit_num; - } - } - } -# initialization for offsite - $cnt = $num*$unit_num; - for($unit=0;$unit<$unit_num;$unit++){ - for($int_i=0;$int_i<4;$int_i++){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=0;$orb_j<$orb_num;$orb_j++){ - $offsite_cnt[$unit][$int_i][$orb_i][$orb_j] = $cnt; - $cnt+=1; - } - } - } - } - - - - $cnt=0; - for($all_i=0;$all_i<$All_N;$all_i++){ - $orb_i = $all_i%$orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - $i_x = $site_i%$L_x; - $i_y = ($site_i-$i_x)/$L_x; - #$unit = ($i_x+$i_y)%2; - #$unit =($i_x+($L_y-1)*$i_y)%$L_x; - $unit =($i_x%2+2*$i_y)%4; - for($all_j=0;$all_j<$All_N;$all_j++){ - $orb_j = $all_j%$orb_num; - $site_j = ($all_j-$orb_j)/$orb_num; - $j_x = $site_j%$L_x; - $j_y = ($site_j-$j_x)/$L_x; - #print "$i $j \n"; - if($all_j!=$all_i){ - -# on-site inter orbital jastraw - if($site_i == $site_j){ - if($orb_i!=$orb_j){ - $cnt = $tmp_cnt[$orb_i][$orb_j]+$unit*$num; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - }else{ - $cnt = $tmp_cnt[$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - } - # off-site inter orbital jastraw - # nearest neighbor - #(1,0) - }elsif($j_x == ($i_x+1)%$L_x && $j_y== ($i_y)%$L_y){ - $cnt = $offsite_cnt[$unit][0][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(-1,0) - }elsif($j_x == ($i_x-1+$L_x)%$L_x && $j_y== ($i_y)%$L_y){ - $cnt = $offsite_cnt[$unit][0][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(0,1) - }elsif($j_x == ($i_x)%$L_x && $j_y== ($i_y+1)%$L_y){ - $cnt = $offsite_cnt[$unit][1][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(0,-1) - }elsif($j_x == ($i_x)%$L_x && $j_y== ($i_y-1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][1][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - # next-nearest neighbor - #(1,1) - }elsif($j_x == ($i_x+1+$L_x)%$L_x && $j_y== ($i_y+1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][2][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(-1,-1) - }elsif($j_x == ($i_x-1+$L_x)%$L_x && $j_y== ($i_y-1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][2][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(1,-1) - }elsif($j_x == ($i_x+1+$L_x)%$L_x && $j_y== ($i_y-1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][3][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(-1,1) - }elsif($j_x == ($i_x-1+$L_x)%$L_x && $j_y== ($i_y+1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][3][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - }else{ - $cnt = $oth; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - } - #next-nearest neighbor - } - } - } - for($unit=0;$unit<$unit_num;$unit++){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=$orb_i+1;$orb_j<$orb_num;$orb_j++){ - $cnt = $tmp_cnt[$orb_i][$orb_j]+$unit*$num; - printf FILE ("%4d %4d \n",$cnt,1); - } - } - } -#offsite - for($unit=0;$unit<$unit_num;$unit++){ - for($int_i=0;$int_i<4;$int_i++){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=0;$orb_j<$orb_num;$orb_j++){ - $cnt = $offsite_cnt[$unit][$int_i][$orb_i][$orb_j]; - printf FILE ("%4d %4d \n",$cnt,1); - } - } - } - } - $cnt = $oth; - printf FILE ("%4d %4d \n",$cnt,0); - close(FILE); - printf "jastr.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/local.prl b/sample/4by1_Hubbrad/MakeHubbard/local.prl deleted file mode 100644 index 8f4d8e6f..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/local.prl +++ /dev/null @@ -1,71 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK local L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $fname="zlocspn.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NlocalSpin 0 \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_0LocSpn_1IteElc ====== \n"; - printf FILE "========misawa======== \n"; - - for($all_i=0;$all_i<$All_N;$all_i+=1){ - printf FILE ("%4d %4d\n",$all_i,1); - } - close(FILE); - printf "lolal.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/norbital.prl b/sample/4by1_Hubbrad/MakeHubbard/norbital.prl deleted file mode 100644 index 2ab3f3c8..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/norbital.prl +++ /dev/null @@ -1,144 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK norbital L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $sub_comp=4;# components of sublattice - - - $cnt=0; - for($all_i=0;$all_i<$All_N;$all_i+=1){ - if($cnt==0){ - $vec_x[$cnt]=0; - $vec_y[$cnt]=0; - $vec_orb[$cnt]=0; - #printf "$cnt $vec_x[$cnt] $vec_y[$cnt] \n"; - $cnt+=1; - }else{ - $orb = $all_i % $orb_num; - $site = ($all_i-$orb)/$orb_num; - - $x=$site%$L_x; - $y=($site-$x)/$L_x; - #print "NEW $j $x $y\n"; - $vec_x[$cnt]=$x; - $vec_y[$cnt]=$y; - $vec_orb[$cnt]=$orb; - #printf "$cnt $vec_x[$cnt] $vec_y[$cnt] \n"; - $cnt+=1; - } - } - $cnt_max=$cnt; - #printf "$cnt_max \n"; - $tmp=($cnt_max)*$sub_comp*$orb_num; - # caution "+2" !!!! - - $fname="zorbitalidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NOrbitalIdx $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_OrbitalIdx ====== \n"; - printf FILE "========misawa======== \n"; - #for($j=0;$j<=$cnt_max;$j+=1){ - #" $tmp_2=sqrt($dis[$j]); - #" print "$j $tmp_2 \n"; - #"} - - #for($i=0;$i<$sub_comp;$i++){ - # $match[$i]=0; - #} - - for($all_i=0;$all_i<$All_N;$all_i+=1){ - $orb_i = $all_i % $orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - - $x_1=$site_i%$L_x; - $y_1=($site_i-$x_1)/$L_x; - $sub_x=$x_1%2; - $sub_y=$y_1%2; - if($sub_x==0 && $sub_y==0){ - $sub_ini=0; - }elsif($sub_x==1 && $sub_y==0){ - $sub_ini=1; - }elsif($sub_x==0 && $sub_y==1){ - $sub_ini=2; - }elsif($sub_x==1 && $sub_y==1){ - $sub_ini=3; - }else{ - print "sub sub FAITAL ERROR in ORBITAL\n"; - } - - for($cnt=0;$cnt<$cnt_max;$cnt+=1){ - $x_2 = ($x_1+$vec_x[$cnt])%$L_x; - $y_2 = ($y_1+$vec_y[$cnt])%$L_y; - $orb_j = $vec_orb[$cnt]; - $site_j = $x_2+$y_2*$L_x; - $all_j = $orb_j+$orb_num*$site_j; - $tmp = $cnt_max*($sub_ini+$orb_i*$sub_comp)+$cnt; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$tmp); - } - } - $tmp=($cnt_max)*$sub_comp*$orb_num; - for($i=0;$i<$tmp;$i++){ - if($i==0){ - printf FILE ("%4d %4d \n",$i,1); - }else{ - printf FILE ("%4d %4d \n",$i,1); - } - } - close(FILE); - printf("orbital.prl finish \n"); - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - - diff --git a/sample/4by1_Hubbrad/MakeHubbard/old_trans.prl b/sample/4by1_Hubbrad/MakeHubbard/old_trans.prl deleted file mode 100644 index 33cb4823..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/old_trans.prl +++ /dev/null @@ -1,330 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - &input_chemi; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK trans L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - #$chemi[0]=-0.12; - #$chemi[1]=0.10; - #$chemi[2]=-0.19; - #$chemi[3]=0.10; - #$chemi[4]=0.16+0.0; - - for($T_i=1;$T_i<=12;$T_i++){ - &input_T; - } -#Finish - $tmp=$All_N+24*$orb_num*$All_N; - $tmp=2*$tmp; - $fname="ztransfer.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NTransfer $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_s_tijs ====== \n"; - printf FILE "========misawa======== \n"; - - # up spin -for($spin_i=0;$spin_i<2;$spin_i++){ - for($all_i=0;$all_i<$All_N;$all_i+=1){ - $orb_i = $all_i%$orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - $i_x = $site_i%$L_x; - $i_y = ($site_i-$i_x)/$L_x; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_i,$spin_i,-$chemi[$orb_i]); - - #nearest - #(1,0) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 1; - &sub_tr; - #(-1,0) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 1; - &sub_tr; - #(0,1) - $tmp_x = $i_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 2; - &sub_tr; - #(0,-1) - $tmp_x = $i_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 2; - &sub_tr; - - #next nearest - #(1,1) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 3; - &sub_tr; - #(-1,-1) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 3; - &sub_tr; - #(-1,1) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 4; - &sub_tr; - #(1,-1) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 4; - &sub_tr; - - #3rd neighbor - #(2,0) - $tmp_x = ($i_x+2)%$L_x; - $tmp_y = ($i_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 5; - &sub_tr; - #(-2,0) - $tmp_x = ($i_x-2+$L_x)%$L_x; - $tmp_y = ($i_y+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 5; - &sub_tr; - #(0,2) - $tmp_x = ($i_x+$L_x)%$L_x; - $tmp_y = ($i_y+2)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 6; - &sub_tr; - #(0,-2) - $tmp_x = ($i_x)%$L_x; - $tmp_y = ($i_y-2+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 6; - &sub_tr; - - #4th neighbor - #(2,1) - $tmp_x = ($i_x+2)%$L_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 7; - &sub_tr; - #(-2,-1) - $tmp_x = ($i_x-2+$L_x)%$L_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 7; - &sub_tr; - #(1,2) - $tmp_x = ($i_x+1+$L_x)%$L_x; - $tmp_y = ($i_y+2)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 8; - &sub_tr; - #(-1,-2) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = ($i_y-2+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 8; - &sub_tr; - #(-1,2) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = ($i_y+2)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 9; - &sub_tr; - #(1,-2) - $tmp_x = ($i_x+1+$L_x)%$L_x; - $tmp_y = ($i_y-2+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 9; - &sub_tr; - #(-2,1) - $tmp_x = ($i_x-2+$L_x)%$L_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 10; - &sub_tr; - #(2,-1) - $tmp_x = ($i_x+2)%$L_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 10; - &sub_tr; - - #5th neighbor - #(2,2) - $tmp_x = ($i_x+2)%$L_x; - $tmp_y = ($i_y+2)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 11; - &sub_tr; - #(-2,-2) - $tmp_x = ($i_x-2+$L_x)%$L_x; - $tmp_y = ($i_y-2+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 11; - &sub_tr; - #(-2,2) - $tmp_x = ($i_x-2+$L_x)%$L_x; - $tmp_y = ($i_y+2)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = 1.0; - $tmp_i = 12; - &sub_tr; - #(2,-2) - $tmp_x = ($i_x+2)%$L_x; - $tmp_y = ($i_y-2+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $tmp_sgn = -1.0; - $tmp_i = 12; - &sub_tr; - } -} - close(FILE); - printf "trans.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - - sub input_T{ - #input START - $cnt=0; - $file=sprintf("QST$T_i.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] \n"; - $int_x = $cnt%5; - $int_y = ($cnt-$int_x)/5; - if(($int_x+$int_y)%2==0){ - $Dtrans[$T_i][$int_y][$int_x]=$tmp[0]; - $Vtrans[$T_i][$int_y][$int_x]=0.0; - }else{ - $Dtrans[$T_i][$int_y][$int_x]=0.0; - $Vtrans[$T_i][$int_y][$int_x]=$tmp[0]; - } - $cnt+=1; - } - #printf "$cnt \n"; - #input FINISH - } - - sub sub_tr{ - for($orb_j=0;$orb_j<$orb_num;$orb_j++){ - $all_j=$tmp_site*$orb_num+$orb_j; - if(($i_x+$i_y)%2==0){ - $tmp = $Dtrans[$tmp_i][$orb_i][$orb_j]+$tmp_sgn*$Vtrans[$tmp_i][$orb_i][$orb_j]; - $tmp = -$tmp; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - }else{ - $tmp = $Dtrans[$tmp_i][$orb_i][$orb_j]-$tmp_sgn*$Vtrans[$tmp_i][$orb_i][$orb_j]; - $tmp = -$tmp; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - } - } - } - sub input_chemi{ - #input START - $file=sprintf("input_chemi.txt"); - open(INPUTFILE,$file); - $cnt =0; - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - printf "$tmp[0] $tmp[1] \n"; - $chemi[$cnt]=$tmp[1]; - $cnt+=1; - } - close(INPUTFILE); - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/on_ljastr.prl b/sample/4by1_Hubbrad/MakeHubbard/on_ljastr.prl deleted file mode 100644 index 5775603a..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/on_ljastr.prl +++ /dev/null @@ -1,199 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK jastraw L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $unit_num = 4; - - $num = $orb_num*($orb_num-1)/2; - $tmp = $num*$unit_num+$orb_num*$orb_num*4*$unit_num+1; - $oth = $num*$unit_num+$orb_num*$orb_num*4*$unit_num; - $fname="zjastrowidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NJastrowIdx $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_JastrowIdx ====== \n"; - printf FILE "========misawa======== \n"; - #for($j=0;$j<=$cnt_max;$j+=1){ - #" $tmp_2=sqrt($dis[$j]); - #" print "$j $tmp_2 \n"; - #"} -# initialization for onsite - $cnt = 0; - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=$orb_i+1;$orb_j<$orb_num;$orb_j++){ - $tmp_cnt[$orb_i][$orb_j] = $cnt; - $cnt+=1; - } - } - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=0;$orb_j<$orb_num;$orb_j++){ - if($orb_j<$orb_i){ - $tmp_cnt[$orb_i][$orb_j] = $tmp_cnt[$orb_j][$orb_i]; - } - if($orb_j==$orb_i){ - $tmp_cnt[$orb_i][$orb_j] = $num*$unit_num; - } - } - } -# initialization for offsite - $cnt = $num*$unit_num; - for($unit=0;$unit<$unit_num;$unit++){ - for($int_i=0;$int_i<4;$int_i++){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=0;$orb_j<$orb_num;$orb_j++){ - $offsite_cnt[$unit][$int_i][$orb_i][$orb_j] = $cnt; - $cnt+=1; - } - } - } - } - - - - $cnt=0; - for($all_i=0;$all_i<$All_N;$all_i++){ - $orb_i = $all_i%$orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - $i_x = $site_i%$L_x; - $i_y = ($site_i-$i_x)/$L_x; - #$unit = ($i_x+$i_y)%2; - #$unit =($i_x+($L_y-1)*$i_y)%$L_x; - $unit =($i_x%2+2*$i_y)%4; - for($all_j=0;$all_j<$All_N;$all_j++){ - $orb_j = $all_j%$orb_num; - $site_j = ($all_j-$orb_j)/$orb_num; - $j_x = $site_j%$L_x; - $j_y = ($site_j-$j_x)/$L_x; - #print "$i $j \n"; - if($all_j!=$all_i){ - -# on-site inter orbital jastraw - if($site_i == $site_j){ - if($orb_i!=$orb_j){ - $cnt = $tmp_cnt[$orb_i][$orb_j]+$unit*$num; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - }else{ - $cnt = $tmp_cnt[$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - } - # off-site inter orbital jastraw - # nearest neighbor - #(1,0) - }elsif($j_x == ($i_x+1)%$L_x && $j_y== ($i_y)%$L_y){ - $cnt = $offsite_cnt[$unit][0][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(-1,0) - }elsif($j_x == ($i_x-1+$L_x)%$L_x && $j_y== ($i_y)%$L_y){ - $cnt = $offsite_cnt[$unit][0][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(0,1) - }elsif($j_x == ($i_x)%$L_x && $j_y== ($i_y+1)%$L_y){ - $cnt = $offsite_cnt[$unit][1][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(0,-1) - }elsif($j_x == ($i_x)%$L_x && $j_y== ($i_y-1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][1][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - # next-nearest neighbor - #(1,1) - }elsif($j_x == ($i_x+1+$L_x)%$L_x && $j_y== ($i_y+1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][2][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(-1,-1) - }elsif($j_x == ($i_x-1+$L_x)%$L_x && $j_y== ($i_y-1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][2][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(1,-1) - }elsif($j_x == ($i_x+1+$L_x)%$L_x && $j_y== ($i_y-1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][3][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - #(-1,1) - }elsif($j_x == ($i_x-1+$L_x)%$L_x && $j_y== ($i_y+1+$L_y)%$L_y){ - $cnt = $offsite_cnt[$unit][3][$orb_i][$orb_j]; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - }else{ - $cnt = $oth; - printf FILE ("%4d %4d %4d \n",$all_i,$all_j,$cnt); - } - #next-nearest neighbor - } - } - } - for($unit=0;$unit<$unit_num;$unit++){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=$orb_i+1;$orb_j<$orb_num;$orb_j++){ - $cnt = $tmp_cnt[$orb_i][$orb_j]+$unit*$num; - printf FILE ("%4d %4d \n",$cnt,1); - } - } - } -#offsite - for($unit=0;$unit<$unit_num;$unit++){ - for($int_i=0;$int_i<4;$int_i++){ - for($orb_i=0;$orb_i<$orb_num;$orb_i++){ - for($orb_j=0;$orb_j<$orb_num;$orb_j++){ - $cnt = $offsite_cnt[$unit][$int_i][$orb_i][$orb_j]; - printf FILE ("%4d %4d \n",$cnt,0); - } - } - } - } - $cnt = $oth; - printf FILE ("%4d %4d \n",$cnt,0); - close(FILE); - printf "jastr.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/qptrans.prl b/sample/4by1_Hubbrad/MakeHubbard/qptrans.prl deleted file mode 100644 index e70e8c5d..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/qptrans.prl +++ /dev/null @@ -1,100 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - #@intra_U=(1..5); - #$inp=(1..10); - $U=$tmp_U; - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK zqptrans L_x=$L_x L_y=$L_y All_N=$All_N orb=$orb_num U=$U\n"); - - $fname="zqptransidx.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NQPTrans 4 \n"; - printf FILE "========misawa======== \n"; - printf FILE "========TrIdx_TrWeight_and_TrIdx_i_xi ====== \n"; - printf FILE "========misawa======== \n"; - - for($i=0;$i<4;$i+=1){ - printf FILE ("%4d %lf\n",$i,1.0); - } - - for($i=0;$i<4;$i+=1){ - for($j=0;$j<$Ns;$j+=1){ - $x=$j%$L_x; - $y=($j-$x)/$L_x; - if($i==0){ - $x_tmp=$x; - $y_tmp=$y; - $tmp=$x_tmp+$L_x*$y_tmp; - }elsif($i==1){ - $x_tmp=($x+1+$L_x)%$L_x; - $y_tmp=$y; - $tmp=$x_tmp+$L_x*$y_tmp; - }elsif($i==2){ - $x_tmp=$x; - $y_tmp=($y+1)%$L_y; - $tmp=$x_tmp+$L_x*$y_tmp; - }elsif($i==3){ - $x_tmp=($x+1)%$L_x; - $y_tmp=($y+1)%$L_y; - $tmp=$x_tmp+$L_x*$y_tmp; - } - printf FILE ("%4d %4d %4d\n",$i,$j,$tmp); - } - } - close(FILE); - printf("qptrans.prl finish \n"); - - -#subroutine - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $U_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'U'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_U = $tmp[1]; - $U_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $U_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } - diff --git a/sample/4by1_Hubbrad/MakeHubbard/trans.prl b/sample/4by1_Hubbrad/MakeHubbard/trans.prl deleted file mode 100644 index 867b7c27..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/trans.prl +++ /dev/null @@ -1,116 +0,0 @@ -#!/usr/local/bin/perl - #print "start !! \n"; - #input!! - &input; - #input!! - $orb_num=$tmp_orb; - $L_x=$tmp_Lx; - $L_y=$tmp_Ly; - $lambda=$tmp_lambda; - $L=$L_x*$L_y; - $Ns=$L; - $All_N=$Ns*$orb_num; - printf("CHECK trans L_x=$L_x L_y=$L_y lambda=$lambda orb=$orb_num \n"); - - $t1 = -1; - - $tmp=4*$All_N; - $tmp=2*$tmp; - $fname="ztransfer.def"; - open(FILE,">$fname"); - printf FILE "========misawa======== \n"; - printf FILE "NTransfer $tmp \n"; - printf FILE "========misawa======== \n"; - printf FILE "========i_j_s_tijs ====== \n"; - printf FILE "========misawa======== \n"; - - # up spin -for($spin_i=0;$spin_i<2;$spin_i++){ - for($all_i=0;$all_i<$All_N;$all_i+=1){ - $orb_i = $all_i%$orb_num; - $site_i = ($all_i-$orb_i)/$orb_num; - $i_x = $site_i%$L_x; - $i_y = ($site_i-$i_x)/$L_x; - - #nearest - $orb_j = $orb_i; - #(1,0) - $tmp_x = ($i_x+1)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t1; - $tmp = -1.0*$tmp; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(-1,0) - $tmp_x = ($i_x-1+$L_x)%$L_x; - $tmp_y = $i_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t1; - $tmp = -1.0*$tmp; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(0,1) - $tmp_x = $i_x; - $tmp_y = ($i_y+1)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t1; - $tmp = -1.0*$tmp; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - #(0,-1) - $tmp_x = $i_x; - $tmp_y = ($i_y-1+$L_y)%$L_y; - $tmp_site = $tmp_y*$L_x+$tmp_x; - $all_j = $tmp_site*$orb_num+$orb_j; - $tmp = $t1; - $tmp = -1.0*$tmp; - printf FILE ("%4d %4d %4d %lf\n",$all_i,$all_j,$spin_i,$tmp); - - } -} - close(FILE); - printf "trans.prl finish \n"; - - sub input{ - #input START - $Lx_cnt=0; - $Ly_cnt=0; - $orb_cnt=0; - $lambda_cnt=0; - $file=sprintf("input.txt"); - open(INPUTFILE,$file); - while($name=){ - chomp $name; - #DELETE EMPTY - $_=$name; - s/^\s+//; - $name=$_; - @tmp = split /\s+/, $name; - #printf "$tmp[0] $tmp[1] \n"; - if($tmp[0] eq 'Lx'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Lx = $tmp[1]; - $Lx_cnt=1; - } - if($tmp[0] eq 'Ly'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_Ly = $tmp[1]; - $Ly_cnt=1; - } - if($tmp[0] eq 'orb_num'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_orb = $tmp[1]; - $orb_cnt=1; - } - if($tmp[0] eq 'lambda'){ - #printf "AA $tmp[0] $tmp[1] \n"; - $tmp_lambda = $tmp[1]; - $lambda_cnt=1; - } - } - if($Lx_cnt==0 || $Ly_cnt==0||$orb_cnt==0|| $lambda_cnt==0){ - printf "FAITAL ERROR IN input.txt !!!!!!!!!!!!! \n"; - } - #input FINISH - } diff --git a/sample/4by1_Hubbrad/MakeHubbard/zcisajs.def b/sample/4by1_Hubbrad/MakeHubbard/zcisajs.def deleted file mode 100644 index 1ccac3c8..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/zcisajs.def +++ /dev/null @@ -1,517 +0,0 @@ -========misawa======== -NCisAjs 512 -========misawa======== -========Green functions ====== -========misawa======== - 0 0 0 0 - 1 0 1 0 - 2 0 2 0 - 3 0 3 0 - 4 0 4 0 - 5 0 5 0 - 6 0 6 0 - 7 0 7 0 - 8 0 8 0 - 9 0 9 0 - 10 0 10 0 - 11 0 11 0 - 12 0 12 0 - 13 0 13 0 - 14 0 14 0 - 15 0 15 0 - 16 1 0 0 - 17 1 1 0 - 18 1 2 0 - 19 1 3 0 - 20 1 4 0 - 21 1 5 0 - 22 1 6 0 - 23 1 7 0 - 24 1 8 0 - 25 1 9 0 - 26 1 10 0 - 27 1 11 0 - 28 1 12 0 - 29 1 13 0 - 30 1 14 0 - 31 1 15 0 - 32 2 0 0 - 33 2 1 0 - 34 2 2 0 - 35 2 3 0 - 36 2 4 0 - 37 2 5 0 - 38 2 6 0 - 39 2 7 0 - 40 2 8 0 - 41 2 9 0 - 42 2 10 0 - 43 2 11 0 - 44 2 12 0 - 45 2 13 0 - 46 2 14 0 - 47 2 15 0 - 48 3 0 0 - 49 3 1 0 - 50 3 2 0 - 51 3 3 0 - 52 3 4 0 - 53 3 5 0 - 54 3 6 0 - 55 3 7 0 - 56 3 8 0 - 57 3 9 0 - 58 3 10 0 - 59 3 11 0 - 60 3 12 0 - 61 3 13 0 - 62 3 14 0 - 63 3 15 0 - 64 4 0 0 - 65 4 1 0 - 66 4 2 0 - 67 4 3 0 - 68 4 4 0 - 69 4 5 0 - 70 4 6 0 - 71 4 7 0 - 72 4 8 0 - 73 4 9 0 - 74 4 10 0 - 75 4 11 0 - 76 4 12 0 - 77 4 13 0 - 78 4 14 0 - 79 4 15 0 - 80 5 0 0 - 81 5 1 0 - 82 5 2 0 - 83 5 3 0 - 84 5 4 0 - 85 5 5 0 - 86 5 6 0 - 87 5 7 0 - 88 5 8 0 - 89 5 9 0 - 90 5 10 0 - 91 5 11 0 - 92 5 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- 173 10 13 0 - 174 10 14 0 - 175 10 15 0 - 176 11 0 0 - 177 11 1 0 - 178 11 2 0 - 179 11 3 0 - 180 11 4 0 - 181 11 5 0 - 182 11 6 0 - 183 11 7 0 - 184 11 8 0 - 185 11 9 0 - 186 11 10 0 - 187 11 11 0 - 188 11 12 0 - 189 11 13 0 - 190 11 14 0 - 191 11 15 0 - 192 12 0 0 - 193 12 1 0 - 194 12 2 0 - 195 12 3 0 - 196 12 4 0 - 197 12 5 0 - 198 12 6 0 - 199 12 7 0 - 200 12 8 0 - 201 12 9 0 - 202 12 10 0 - 203 12 11 0 - 204 12 12 0 - 205 12 13 0 - 206 12 14 0 - 207 12 15 0 - 208 13 0 0 - 209 13 1 0 - 210 13 2 0 - 211 13 3 0 - 212 13 4 0 - 213 13 5 0 - 214 13 6 0 - 215 13 7 0 - 216 13 8 0 - 217 13 9 0 - 218 13 10 0 - 219 13 11 0 - 220 13 12 0 - 221 13 13 0 - 222 13 14 0 - 223 13 15 0 - 224 14 0 0 - 225 14 1 0 - 226 14 2 0 - 227 14 3 0 - 228 14 4 0 - 229 14 5 0 - 230 14 6 0 - 231 14 7 0 - 232 14 8 0 - 233 14 9 0 - 234 14 10 0 - 235 14 11 0 - 236 14 12 0 - 237 14 13 0 - 238 14 14 0 - 239 14 15 0 - 240 15 0 0 - 241 15 1 0 - 242 15 2 0 - 243 15 3 0 - 244 15 4 0 - 245 15 5 0 - 246 15 6 0 - 247 15 7 0 - 248 15 8 0 - 249 15 9 0 - 250 15 10 0 - 251 15 11 0 - 252 15 12 0 - 253 15 13 0 - 254 15 14 0 - 255 15 15 0 - 256 0 0 1 - 257 0 1 1 - 258 0 2 1 - 259 0 3 1 - 260 0 4 1 - 261 0 5 1 - 262 0 6 1 - 263 0 7 1 - 264 0 8 1 - 265 0 9 1 - 266 0 10 1 - 267 0 11 1 - 268 0 12 1 - 269 0 13 1 - 270 0 14 1 - 271 0 15 1 - 272 1 0 1 - 273 1 1 1 - 274 1 2 1 - 275 1 3 1 - 276 1 4 1 - 277 1 5 1 - 278 1 6 1 - 279 1 7 1 - 280 1 8 1 - 281 1 9 1 - 282 1 10 1 - 283 1 11 1 - 284 1 12 1 - 285 1 13 1 - 286 1 14 1 - 287 1 15 1 - 288 2 0 1 - 289 2 1 1 - 290 2 2 1 - 291 2 3 1 - 292 2 4 1 - 293 2 5 1 - 294 2 6 1 - 295 2 7 1 - 296 2 8 1 - 297 2 9 1 - 298 2 10 1 - 299 2 11 1 - 300 2 12 1 - 301 2 13 1 - 302 2 14 1 - 303 2 15 1 - 304 3 0 1 - 305 3 1 1 - 306 3 2 1 - 307 3 3 1 - 308 3 4 1 - 309 3 5 1 - 310 3 6 1 - 311 3 7 1 - 312 3 8 1 - 313 3 9 1 - 314 3 10 1 - 315 3 11 1 - 316 3 12 1 - 317 3 13 1 - 318 3 14 1 - 319 3 15 1 - 320 4 0 1 - 321 4 1 1 - 322 4 2 1 - 323 4 3 1 - 324 4 4 1 - 325 4 5 1 - 326 4 6 1 - 327 4 7 1 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1 - 409 9 9 1 - 410 9 10 1 - 411 9 11 1 - 412 9 12 1 - 413 9 13 1 - 414 9 14 1 - 415 9 15 1 - 416 10 0 1 - 417 10 1 1 - 418 10 2 1 - 419 10 3 1 - 420 10 4 1 - 421 10 5 1 - 422 10 6 1 - 423 10 7 1 - 424 10 8 1 - 425 10 9 1 - 426 10 10 1 - 427 10 11 1 - 428 10 12 1 - 429 10 13 1 - 430 10 14 1 - 431 10 15 1 - 432 11 0 1 - 433 11 1 1 - 434 11 2 1 - 435 11 3 1 - 436 11 4 1 - 437 11 5 1 - 438 11 6 1 - 439 11 7 1 - 440 11 8 1 - 441 11 9 1 - 442 11 10 1 - 443 11 11 1 - 444 11 12 1 - 445 11 13 1 - 446 11 14 1 - 447 11 15 1 - 448 12 0 1 - 449 12 1 1 - 450 12 2 1 - 451 12 3 1 - 452 12 4 1 - 453 12 5 1 - 454 12 6 1 - 455 12 7 1 - 456 12 8 1 - 457 12 9 1 - 458 12 10 1 - 459 12 11 1 - 460 12 12 1 - 461 12 13 1 - 462 12 14 1 - 463 12 15 1 - 464 13 0 1 - 465 13 1 1 - 466 13 2 1 - 467 13 3 1 - 468 13 4 1 - 469 13 5 1 - 470 13 6 1 - 471 13 7 1 - 472 13 8 1 - 473 13 9 1 - 474 13 10 1 - 475 13 11 1 - 476 13 12 1 - 477 13 13 1 - 478 13 14 1 - 479 13 15 1 - 480 14 0 1 - 481 14 1 1 - 482 14 2 1 - 483 14 3 1 - 484 14 4 1 - 485 14 5 1 - 486 14 6 1 - 487 14 7 1 - 488 14 8 1 - 489 14 9 1 - 490 14 10 1 - 491 14 11 1 - 492 14 12 1 - 493 14 13 1 - 494 14 14 1 - 495 14 15 1 - 496 15 0 1 - 497 15 1 1 - 498 15 2 1 - 499 15 3 1 - 500 15 4 1 - 501 15 5 1 - 502 15 6 1 - 503 15 7 1 - 504 15 8 1 - 505 15 9 1 - 506 15 10 1 - 507 15 11 1 - 508 15 12 1 - 509 15 13 1 - 510 15 14 1 - 511 15 15 1 diff --git a/sample/4by1_Hubbrad/MakeHubbard/zcisajscktalt.def b/sample/4by1_Hubbrad/MakeHubbard/zcisajscktalt.def deleted file mode 100644 index cb98a07b..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/zcisajscktalt.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -NCisAjsCktAlt 0 -========misawa======== -========Green functions for Sq AND Nq ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/MakeHubbard/zcisajscktaltdc.def b/sample/4by1_Hubbrad/MakeHubbard/zcisajscktaltdc.def deleted file mode 100644 index 96cff750..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/zcisajscktaltdc.def +++ /dev/null @@ -1,1541 +0,0 @@ -========misawa======== -NCisAjsCktAltDC 1536 -========misawa======== -========Green functions for Sq AND Nq ====== -========misawa======== - 0 0 0 0 0 0 - 0 0 0 0 0 1 - 0 0 1 0 0 0 - 0 0 1 0 0 1 - 0 0 0 1 1 0 - 0 0 0 1 1 1 - 0 0 1 1 1 0 - 0 0 1 1 1 1 - 0 0 0 2 2 0 - 0 0 0 2 2 1 - 0 0 1 2 2 0 - 0 0 1 2 2 1 - 0 0 0 3 3 0 - 0 0 0 3 3 1 - 0 0 1 3 3 0 - 0 0 1 3 3 1 - 0 0 0 4 4 0 - 0 0 0 4 4 1 - 0 0 1 4 4 0 - 0 0 1 4 4 1 - 0 0 0 5 5 0 - 0 0 0 5 5 1 - 0 0 1 5 5 0 - 0 0 1 5 5 1 - 0 0 0 6 6 0 - 0 0 0 6 6 1 - 0 0 1 6 6 0 - 0 0 1 6 6 1 - 0 0 0 7 7 0 - 0 0 0 7 7 1 - 0 0 1 7 7 0 - 0 0 1 7 7 1 - 0 0 0 8 8 0 - 0 0 0 8 8 1 - 0 0 1 8 8 0 - 0 0 1 8 8 1 - 0 0 0 9 9 0 - 0 0 0 9 9 1 - 0 0 1 9 9 0 - 0 0 1 9 9 1 - 0 0 0 10 10 0 - 0 0 0 10 10 1 - 0 0 1 10 10 0 - 0 0 1 10 10 1 - 0 0 0 11 11 0 - 0 0 0 11 11 1 - 0 0 1 11 11 0 - 0 0 1 11 11 1 - 0 0 0 12 12 0 - 0 0 0 12 12 1 - 0 0 1 12 12 0 - 0 0 1 12 12 1 - 0 0 0 13 13 0 - 0 0 0 13 13 1 - 0 0 1 13 13 0 - 0 0 1 13 13 1 - 0 0 0 14 14 0 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15 15 0 - 1 1 0 15 15 1 - 1 1 1 15 15 0 - 1 1 1 15 15 1 - 2 2 0 0 0 0 - 2 2 0 0 0 1 - 2 2 1 0 0 0 - 2 2 1 0 0 1 - 2 2 0 1 1 0 - 2 2 0 1 1 1 - 2 2 1 1 1 0 - 2 2 1 1 1 1 - 2 2 0 2 2 0 - 2 2 0 2 2 1 - 2 2 1 2 2 0 - 2 2 1 2 2 1 - 2 2 0 3 3 0 - 2 2 0 3 3 1 - 2 2 1 3 3 0 - 2 2 1 3 3 1 - 2 2 0 4 4 0 - 2 2 0 4 4 1 - 2 2 1 4 4 0 - 2 2 1 4 4 1 - 2 2 0 5 5 0 - 2 2 0 5 5 1 - 2 2 1 5 5 0 - 2 2 1 5 5 1 - 2 2 0 6 6 0 - 2 2 0 6 6 1 - 2 2 1 6 6 0 - 2 2 1 6 6 1 - 2 2 0 7 7 0 - 2 2 0 7 7 1 - 2 2 1 7 7 0 - 2 2 1 7 7 1 - 2 2 0 8 8 0 - 2 2 0 8 8 1 - 2 2 1 8 8 0 - 2 2 1 8 8 1 - 2 2 0 9 9 0 - 2 2 0 9 9 1 - 2 2 1 9 9 0 - 2 2 1 9 9 1 - 2 2 0 10 10 0 - 2 2 0 10 10 1 - 2 2 1 10 10 0 - 2 2 1 10 10 1 - 2 2 0 11 11 0 - 2 2 0 11 11 1 - 2 2 1 11 11 0 - 2 2 1 11 11 1 - 2 2 0 12 12 0 - 2 2 0 12 12 1 - 2 2 1 12 12 0 - 2 2 1 12 12 1 - 2 2 0 13 13 0 - 2 2 0 13 13 1 - 2 2 1 13 13 0 - 2 2 1 13 13 1 - 2 2 0 14 14 0 - 2 2 0 14 14 1 - 2 2 1 14 14 0 - 2 2 1 14 14 1 - 2 2 0 15 15 0 - 2 2 0 15 15 1 - 2 2 1 15 15 0 - 2 2 1 15 15 1 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780aaa6f..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/zdoublonholon4siteidx.def +++ /dev/null @@ -1,31 +0,0 @@ -========misawa======== -NDoublonHolon4siteIdx 1 -========misawa======== -========i_xi_xi_xi_xi_DoublonHolon4siteIdx====== -========misawa======== - 0 1 3 4 12 0 - 1 2 0 5 13 0 - 2 3 1 6 14 0 - 3 0 2 7 15 0 - 4 5 7 8 0 0 - 5 6 4 9 1 0 - 6 7 5 10 2 0 - 7 4 6 11 3 0 - 8 9 11 12 4 0 - 9 10 8 13 5 0 - 10 11 9 14 6 0 - 11 8 10 15 7 0 - 12 13 15 0 8 0 - 13 14 12 1 9 0 - 14 15 13 2 10 0 - 15 12 14 3 11 0 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 diff --git a/sample/4by1_Hubbrad/MakeHubbard/zexchange.def b/sample/4by1_Hubbrad/MakeHubbard/zexchange.def deleted file mode 100644 index e46741d4..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/zexchange.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -NExchange 0 -========misawa======== -========ExchangeCoupling ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/MakeHubbard/zgutzwilleridx.def 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11 8 - 1 12 13 - 1 13 14 - 1 14 15 - 1 15 12 - 2 0 4 - 2 1 5 - 2 2 6 - 2 3 7 - 2 4 8 - 2 5 9 - 2 6 10 - 2 7 11 - 2 8 12 - 2 9 13 - 2 10 14 - 2 11 15 - 2 12 0 - 2 13 1 - 2 14 2 - 2 15 3 - 3 0 5 - 3 1 6 - 3 2 7 - 3 3 4 - 3 4 9 - 3 5 10 - 3 6 11 - 3 7 8 - 3 8 13 - 3 9 14 - 3 10 15 - 3 11 12 - 3 12 1 - 3 13 2 - 3 14 3 - 3 15 0 diff --git a/sample/4by1_Hubbrad/MakeHubbard/ztransfer.def b/sample/4by1_Hubbrad/MakeHubbard/ztransfer.def deleted file mode 100644 index 108cd2b1..00000000 --- a/sample/4by1_Hubbrad/MakeHubbard/ztransfer.def +++ /dev/null @@ -1,133 +0,0 @@ -========misawa======== -NTransfer 128 -========misawa======== -========i_j_s_tijs ====== -========misawa======== - 0 1 0 1.000000 - 0 3 0 1.000000 - 0 4 0 1.000000 - 0 12 0 1.000000 - 1 2 0 1.000000 - 1 0 0 1.000000 - 1 5 0 1.000000 - 1 13 0 1.000000 - 2 3 0 1.000000 - 2 1 0 1.000000 - 2 6 0 1.000000 - 2 14 0 1.000000 - 3 0 0 1.000000 - 3 2 0 1.000000 - 3 7 0 1.000000 - 3 15 0 1.000000 - 4 5 0 1.000000 - 4 7 0 1.000000 - 4 8 0 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1.000000 - 2 14 1 1.000000 - 3 0 1 1.000000 - 3 2 1 1.000000 - 3 7 1 1.000000 - 3 15 1 1.000000 - 4 5 1 1.000000 - 4 7 1 1.000000 - 4 8 1 1.000000 - 4 0 1 1.000000 - 5 6 1 1.000000 - 5 4 1 1.000000 - 5 9 1 1.000000 - 5 1 1 1.000000 - 6 7 1 1.000000 - 6 5 1 1.000000 - 6 10 1 1.000000 - 6 2 1 1.000000 - 7 4 1 1.000000 - 7 6 1 1.000000 - 7 11 1 1.000000 - 7 3 1 1.000000 - 8 9 1 1.000000 - 8 11 1 1.000000 - 8 12 1 1.000000 - 8 4 1 1.000000 - 9 10 1 1.000000 - 9 8 1 1.000000 - 9 13 1 1.000000 - 9 5 1 1.000000 - 10 11 1 1.000000 - 10 9 1 1.000000 - 10 14 1 1.000000 - 10 6 1 1.000000 - 11 8 1 1.000000 - 11 10 1 1.000000 - 11 15 1 1.000000 - 11 7 1 1.000000 - 12 13 1 1.000000 - 12 15 1 1.000000 - 12 0 1 1.000000 - 12 8 1 1.000000 - 13 14 1 1.000000 - 13 12 1 1.000000 - 13 1 1 1.000000 - 13 9 1 1.000000 - 14 15 1 1.000000 - 14 13 1 1.000000 - 14 2 1 1.000000 - 14 10 1 1.000000 - 15 12 1 1.000000 - 15 14 1 1.000000 - 15 3 1 1.000000 - 15 11 1 1.000000 diff --git a/sample/4by1_Hubbrad/openmpihybrid.sh b/sample/4by1_Hubbrad/openmpihybrid.sh deleted file mode 100644 index 70f9d211..00000000 --- a/sample/4by1_Hubbrad/openmpihybrid.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/sh - -#$ -S /bin/sh -#$ -cwd -#$ -V -#$ -q gr1.q -#$ -pe openmpi12 12 - -export OMP_NUM_THREADS=1 - -mpirun -npernode 12 -np 12 ./vmc.out xnamelist.def zinitial.def - -mkdir sol_1 -cp * sol_1 - -cp zqp_opt.dat zqp_ipt.dat -mpirun -npernode 12 -np 12 ./vmc.out xnamelist_pro.def zqp_ipt.dat - diff --git a/sample/4by1_Hubbrad/xnamelist.def b/sample/4by1_Hubbrad/xnamelist.def deleted file mode 100644 index 53244c2f..00000000 --- a/sample/4by1_Hubbrad/xnamelist.def +++ /dev/null @@ -1,18 +0,0 @@ -zmodpara.def -zlocspn.def -ztransfer.def -zcoulombintra.def -zcoulombinter.def -zhund.def -zpairhop.def -zexchange.def -zgutzwilleridx.def -zjastrowidx.def -zdoublonholon2siteidx.def -zdoublonholon4siteidx.def -zorbitalidx.def -zqptransidx.def -zcisajs.def -zcisajscktalt.def -zcisajscktaltdc.def -zinterall.def diff --git a/sample/4by1_Hubbrad/xnamelist_pro.def b/sample/4by1_Hubbrad/xnamelist_pro.def deleted file mode 100644 index 4bafff32..00000000 --- a/sample/4by1_Hubbrad/xnamelist_pro.def +++ /dev/null @@ -1,18 +0,0 @@ -zmodpara_pro.def -zlocspn.def -ztransfer.def -zcoulombintra.def -zcoulombinter.def -zhund.def -zpairhop.def -zexchange.def -zgutzwilleridx.def -zjastrowidx.def -zdoublonholon2siteidx.def -zdoublonholon4siteidx.def -zorbitalidx.def -zqptransidx.def -zcisajs.def -zcisajscktalt.def -zcisajscktaltdc.def -zinterall.def diff --git a/sample/4by1_Hubbrad/zcisajs.def b/sample/4by1_Hubbrad/zcisajs.def deleted file mode 100644 index 1ccac3c8..00000000 --- a/sample/4by1_Hubbrad/zcisajs.def +++ /dev/null @@ -1,517 +0,0 @@ -========misawa======== -NCisAjs 512 -========misawa======== -========Green functions ====== -========misawa======== - 0 0 0 0 - 1 0 1 0 - 2 0 2 0 - 3 0 3 0 - 4 0 4 0 - 5 0 5 0 - 6 0 6 0 - 7 0 7 0 - 8 0 8 0 - 9 0 9 0 - 10 0 10 0 - 11 0 11 0 - 12 0 12 0 - 13 0 13 0 - 14 0 14 0 - 15 0 15 0 - 16 1 0 0 - 17 1 1 0 - 18 1 2 0 - 19 1 3 0 - 20 1 4 0 - 21 1 5 0 - 22 1 6 0 - 23 1 7 0 - 24 1 8 0 - 25 1 9 0 - 26 1 10 0 - 27 1 11 0 - 28 1 12 0 - 29 1 13 0 - 30 1 14 0 - 31 1 15 0 - 32 2 0 0 - 33 2 1 0 - 34 2 2 0 - 35 2 3 0 - 36 2 4 0 - 37 2 5 0 - 38 2 6 0 - 39 2 7 0 - 40 2 8 0 - 41 2 9 0 - 42 2 10 0 - 43 2 11 0 - 44 2 12 0 - 45 2 13 0 - 46 2 14 0 - 47 2 15 0 - 48 3 0 0 - 49 3 1 0 - 50 3 2 0 - 51 3 3 0 - 52 3 4 0 - 53 3 5 0 - 54 3 6 0 - 55 3 7 0 - 56 3 8 0 - 57 3 9 0 - 58 3 10 0 - 59 3 11 0 - 60 3 12 0 - 61 3 13 0 - 62 3 14 0 - 63 3 15 0 - 64 4 0 0 - 65 4 1 0 - 66 4 2 0 - 67 4 3 0 - 68 4 4 0 - 69 4 5 0 - 70 4 6 0 - 71 4 7 0 - 72 4 8 0 - 73 4 9 0 - 74 4 10 0 - 75 4 11 0 - 76 4 12 0 - 77 4 13 0 - 78 4 14 0 - 79 4 15 0 - 80 5 0 0 - 81 5 1 0 - 82 5 2 0 - 83 5 3 0 - 84 5 4 0 - 85 5 5 0 - 86 5 6 0 - 87 5 7 0 - 88 5 8 0 - 89 5 9 0 - 90 5 10 0 - 91 5 11 0 - 92 5 12 0 - 93 5 13 0 - 94 5 14 0 - 95 5 15 0 - 96 6 0 0 - 97 6 1 0 - 98 6 2 0 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253 15 13 0 - 254 15 14 0 - 255 15 15 0 - 256 0 0 1 - 257 0 1 1 - 258 0 2 1 - 259 0 3 1 - 260 0 4 1 - 261 0 5 1 - 262 0 6 1 - 263 0 7 1 - 264 0 8 1 - 265 0 9 1 - 266 0 10 1 - 267 0 11 1 - 268 0 12 1 - 269 0 13 1 - 270 0 14 1 - 271 0 15 1 - 272 1 0 1 - 273 1 1 1 - 274 1 2 1 - 275 1 3 1 - 276 1 4 1 - 277 1 5 1 - 278 1 6 1 - 279 1 7 1 - 280 1 8 1 - 281 1 9 1 - 282 1 10 1 - 283 1 11 1 - 284 1 12 1 - 285 1 13 1 - 286 1 14 1 - 287 1 15 1 - 288 2 0 1 - 289 2 1 1 - 290 2 2 1 - 291 2 3 1 - 292 2 4 1 - 293 2 5 1 - 294 2 6 1 - 295 2 7 1 - 296 2 8 1 - 297 2 9 1 - 298 2 10 1 - 299 2 11 1 - 300 2 12 1 - 301 2 13 1 - 302 2 14 1 - 303 2 15 1 - 304 3 0 1 - 305 3 1 1 - 306 3 2 1 - 307 3 3 1 - 308 3 4 1 - 309 3 5 1 - 310 3 6 1 - 311 3 7 1 - 312 3 8 1 - 313 3 9 1 - 314 3 10 1 - 315 3 11 1 - 316 3 12 1 - 317 3 13 1 - 318 3 14 1 - 319 3 15 1 - 320 4 0 1 - 321 4 1 1 - 322 4 2 1 - 323 4 3 1 - 324 4 4 1 - 325 4 5 1 - 326 4 6 1 - 327 4 7 1 - 328 4 8 1 - 329 4 9 1 - 330 4 10 1 - 331 4 11 1 - 332 4 12 1 - 333 4 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9 14 1 - 415 9 15 1 - 416 10 0 1 - 417 10 1 1 - 418 10 2 1 - 419 10 3 1 - 420 10 4 1 - 421 10 5 1 - 422 10 6 1 - 423 10 7 1 - 424 10 8 1 - 425 10 9 1 - 426 10 10 1 - 427 10 11 1 - 428 10 12 1 - 429 10 13 1 - 430 10 14 1 - 431 10 15 1 - 432 11 0 1 - 433 11 1 1 - 434 11 2 1 - 435 11 3 1 - 436 11 4 1 - 437 11 5 1 - 438 11 6 1 - 439 11 7 1 - 440 11 8 1 - 441 11 9 1 - 442 11 10 1 - 443 11 11 1 - 444 11 12 1 - 445 11 13 1 - 446 11 14 1 - 447 11 15 1 - 448 12 0 1 - 449 12 1 1 - 450 12 2 1 - 451 12 3 1 - 452 12 4 1 - 453 12 5 1 - 454 12 6 1 - 455 12 7 1 - 456 12 8 1 - 457 12 9 1 - 458 12 10 1 - 459 12 11 1 - 460 12 12 1 - 461 12 13 1 - 462 12 14 1 - 463 12 15 1 - 464 13 0 1 - 465 13 1 1 - 466 13 2 1 - 467 13 3 1 - 468 13 4 1 - 469 13 5 1 - 470 13 6 1 - 471 13 7 1 - 472 13 8 1 - 473 13 9 1 - 474 13 10 1 - 475 13 11 1 - 476 13 12 1 - 477 13 13 1 - 478 13 14 1 - 479 13 15 1 - 480 14 0 1 - 481 14 1 1 - 482 14 2 1 - 483 14 3 1 - 484 14 4 1 - 485 14 5 1 - 486 14 6 1 - 487 14 7 1 - 488 14 8 1 - 489 14 9 1 - 490 14 10 1 - 491 14 11 1 - 492 14 12 1 - 493 14 13 1 - 494 14 14 1 - 495 14 15 1 - 496 15 0 1 - 497 15 1 1 - 498 15 2 1 - 499 15 3 1 - 500 15 4 1 - 501 15 5 1 - 502 15 6 1 - 503 15 7 1 - 504 15 8 1 - 505 15 9 1 - 506 15 10 1 - 507 15 11 1 - 508 15 12 1 - 509 15 13 1 - 510 15 14 1 - 511 15 15 1 diff --git a/sample/4by1_Hubbrad/zcisajscktalt.def b/sample/4by1_Hubbrad/zcisajscktalt.def deleted file mode 100644 index cb98a07b..00000000 --- a/sample/4by1_Hubbrad/zcisajscktalt.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -NCisAjsCktAlt 0 -========misawa======== -========Green functions for Sq AND Nq ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/zcisajscktaltdc.def b/sample/4by1_Hubbrad/zcisajscktaltdc.def deleted file mode 100644 index 96cff750..00000000 --- a/sample/4by1_Hubbrad/zcisajscktaltdc.def +++ /dev/null @@ -1,1541 +0,0 @@ -========misawa======== -NCisAjsCktAltDC 1536 -========misawa======== -========Green functions for Sq AND Nq ====== 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14 7 1 7 14 0 - 14 8 0 8 14 1 - 14 8 1 8 14 0 - 14 9 0 9 14 1 - 14 9 1 9 14 0 - 14 10 0 10 14 1 - 14 10 1 10 14 0 - 14 11 0 11 14 1 - 14 11 1 11 14 0 - 14 12 0 12 14 1 - 14 12 1 12 14 0 - 14 13 0 13 14 1 - 14 13 1 13 14 0 - 14 14 0 14 14 1 - 14 14 1 14 14 0 - 14 15 0 15 14 1 - 14 15 1 15 14 0 - 15 0 0 0 15 1 - 15 0 1 0 15 0 - 15 1 0 1 15 1 - 15 1 1 1 15 0 - 15 2 0 2 15 1 - 15 2 1 2 15 0 - 15 3 0 3 15 1 - 15 3 1 3 15 0 - 15 4 0 4 15 1 - 15 4 1 4 15 0 - 15 5 0 5 15 1 - 15 5 1 5 15 0 - 15 6 0 6 15 1 - 15 6 1 6 15 0 - 15 7 0 7 15 1 - 15 7 1 7 15 0 - 15 8 0 8 15 1 - 15 8 1 8 15 0 - 15 9 0 9 15 1 - 15 9 1 9 15 0 - 15 10 0 10 15 1 - 15 10 1 10 15 0 - 15 11 0 11 15 1 - 15 11 1 11 15 0 - 15 12 0 12 15 1 - 15 12 1 12 15 0 - 15 13 0 13 15 1 - 15 13 1 13 15 0 - 15 14 0 14 15 1 - 15 14 1 14 15 0 - 15 15 0 15 15 1 - 15 15 1 15 15 0 diff --git a/sample/4by1_Hubbrad/zcoulombinter.def b/sample/4by1_Hubbrad/zcoulombinter.def deleted file mode 100644 index 643d468d..00000000 --- a/sample/4by1_Hubbrad/zcoulombinter.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -NCoulombInter 0 -========misawa======== -========CoulombInter ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/zcoulombintra.def b/sample/4by1_Hubbrad/zcoulombintra.def deleted file mode 100644 index df71d986..00000000 --- a/sample/4by1_Hubbrad/zcoulombintra.def +++ /dev/null @@ -1,21 +0,0 @@ -========misawa======== -NCoulombIntra 16 -========misawa======== -========CoulombIntra ====== -========misawa======== - 0 4.000000 - 1 4.000000 - 2 4.000000 - 3 4.000000 - 4 4.000000 - 5 4.000000 - 6 4.000000 - 7 4.000000 - 8 4.000000 - 9 4.000000 - 10 4.000000 - 11 4.000000 - 12 4.000000 - 13 4.000000 - 14 4.000000 - 15 4.000000 diff --git a/sample/4by1_Hubbrad/zdoublonholon2siteidx.def b/sample/4by1_Hubbrad/zdoublonholon2siteidx.def deleted file mode 100644 index 266d016b..00000000 --- a/sample/4by1_Hubbrad/zdoublonholon2siteidx.def +++ /dev/null @@ -1,49 +0,0 @@ -========misawa======== -NDoublonHolon2siteIdx 2 -========misawa======== -========i_xi_xi_DoublonHolon2siteIdx ====== -========misawa======== - 0 5 15 0 - 0 13 7 1 - 1 6 12 0 - 1 14 4 1 - 2 7 13 0 - 2 15 5 1 - 3 4 14 0 - 3 12 6 1 - 4 9 3 0 - 4 1 11 1 - 5 10 0 0 - 5 2 8 1 - 6 11 1 0 - 6 3 9 1 - 7 8 2 0 - 7 0 10 1 - 8 13 7 0 - 8 5 15 1 - 9 14 4 0 - 9 6 12 1 - 10 15 5 0 - 10 7 13 1 - 11 12 6 0 - 11 4 14 1 - 12 1 11 0 - 12 9 3 1 - 13 2 8 0 - 13 10 0 1 - 14 3 9 0 - 14 11 1 1 - 15 0 10 0 - 15 8 2 1 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 diff --git a/sample/4by1_Hubbrad/zdoublonholon4siteidx.def b/sample/4by1_Hubbrad/zdoublonholon4siteidx.def deleted file mode 100644 index 780aaa6f..00000000 --- a/sample/4by1_Hubbrad/zdoublonholon4siteidx.def +++ /dev/null @@ -1,31 +0,0 @@ -========misawa======== -NDoublonHolon4siteIdx 1 -========misawa======== -========i_xi_xi_xi_xi_DoublonHolon4siteIdx====== -========misawa======== - 0 1 3 4 12 0 - 1 2 0 5 13 0 - 2 3 1 6 14 0 - 3 0 2 7 15 0 - 4 5 7 8 0 0 - 5 6 4 9 1 0 - 6 7 5 10 2 0 - 7 4 6 11 3 0 - 8 9 11 12 4 0 - 9 10 8 13 5 0 - 10 11 9 14 6 0 - 11 8 10 15 7 0 - 12 13 15 0 8 0 - 13 14 12 1 9 0 - 14 15 13 2 10 0 - 15 12 14 3 11 0 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 diff --git a/sample/4by1_Hubbrad/zexchange.def b/sample/4by1_Hubbrad/zexchange.def deleted file mode 100644 index e46741d4..00000000 --- a/sample/4by1_Hubbrad/zexchange.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -NExchange 0 -========misawa======== -========ExchangeCoupling ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/zgutzwilleridx.def b/sample/4by1_Hubbrad/zgutzwilleridx.def deleted file mode 100644 index 9e9cd046..00000000 --- a/sample/4by1_Hubbrad/zgutzwilleridx.def +++ /dev/null @@ -1,22 +0,0 @@ -========misawa======== -NGutzwillerIdx 1 -========misawa======== -========Gutzwiller ====== -========misawa======== - 0 0 - 1 0 - 2 0 - 3 0 - 4 0 - 5 0 - 6 0 - 7 0 - 8 0 - 9 0 - 10 0 - 11 0 - 12 0 - 13 0 - 14 0 - 15 0 - 0 1 diff --git a/sample/4by1_Hubbrad/zhund.def b/sample/4by1_Hubbrad/zhund.def deleted file mode 100644 index fc85eb73..00000000 --- a/sample/4by1_Hubbrad/zhund.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -NHund 0 -========misawa======== -========HundCoupling ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/zinitial.def b/sample/4by1_Hubbrad/zinitial.def deleted file mode 100644 index c8cf95fc..00000000 --- a/sample/4by1_Hubbrad/zinitial.def +++ /dev/null @@ -1 +0,0 @@ - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -3.585014 0.000000 4.257052 0.000000 0.000196 0.000000 -4.258077 0.000000 -10.910649 0.000000 -3.539814 0.000000 -0.000842 0.000000 3.540634 0.000000 -6.992582 0.000000 -8.053772 0.000000 0.000723 0.000000 8.052647 0.000000 -10.911330 0.000000 -3.540739 0.000000 0.000700 0.000000 3.540886 0.000000 -3.585563 0.000000 4.257501 0.000000 -0.000625 0.000000 -4.257624 0.000000 -10.911609 0.000000 -3.539489 0.000000 0.000572 0.000000 3.539147 0.000000 -6.993269 0.000000 -8.052786 0.000000 -0.000001 0.000000 8.053839 0.000000 -10.912349 0.000000 -3.540976 0.000000 -0.000396 0.000000 3.539359 0.000000 -3.585707 0.000000 4.257787 0.000000 -0.000271 0.000000 -4.257203 0.000000 -10.911687 0.000000 -3.539531 0.000000 -0.000639 0.000000 3.539413 0.000000 -6.992016 0.000000 -8.053818 0.000000 -0.000310 0.000000 8.053670 0.000000 -10.911365 0.000000 -3.540824 0.000000 -0.000212 0.000000 3.540000 0.000000 -3.585288 0.000000 4.256937 0.000000 -0.000366 0.000000 -4.257863 0.000000 -10.912244 0.000000 -3.539699 0.000000 -0.000431 0.000000 3.539428 0.000000 -6.991429 0.000000 -8.054016 0.000000 0.000045 0.000000 8.054311 0.000000 -10.910519 0.000000 -3.540462 0.000000 0.000146 0.000000 3.540496 0.000000 \ No newline at end of file diff --git a/sample/4by1_Hubbrad/zinterall.def b/sample/4by1_Hubbrad/zinterall.def deleted file mode 100644 index a178fbb5..00000000 --- a/sample/4by1_Hubbrad/zinterall.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -Interalll 0 -========misawa======== -========i_xi_xi_DoublonHolon2siteIdx ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/zjastrowidx.def b/sample/4by1_Hubbrad/zjastrowidx.def deleted file mode 100644 index ce99dbeb..00000000 --- a/sample/4by1_Hubbrad/zjastrowidx.def +++ /dev/null @@ -1,250 +0,0 @@ -========misawa======== -NKastrowIdx 5 -========misawa======== -========i_j_JastrowIdx ====== -========misawa======== - 0 1 0 - 0 2 1 - 0 3 0 - 0 4 0 - 0 5 2 - 0 6 3 - 0 7 2 - 0 8 1 - 0 9 3 - 0 10 4 - 0 11 3 - 0 12 0 - 0 13 2 - 0 14 3 - 0 15 2 - 1 0 0 - 1 2 0 - 1 3 1 - 1 4 2 - 1 5 0 - 1 6 2 - 1 7 3 - 1 8 3 - 1 9 1 - 1 10 3 - 1 11 4 - 1 12 2 - 1 13 0 - 1 14 2 - 1 15 3 - 2 0 1 - 2 1 0 - 2 3 0 - 2 4 3 - 2 5 2 - 2 6 0 - 2 7 2 - 2 8 4 - 2 9 3 - 2 10 1 - 2 11 3 - 2 12 3 - 2 13 2 - 2 14 0 - 2 15 2 - 3 0 0 - 3 1 1 - 3 2 0 - 3 4 2 - 3 5 3 - 3 6 2 - 3 7 0 - 3 8 3 - 3 9 4 - 3 10 3 - 3 11 1 - 3 12 2 - 3 13 3 - 3 14 2 - 3 15 0 - 4 0 0 - 4 1 2 - 4 2 3 - 4 3 2 - 4 5 0 - 4 6 1 - 4 7 0 - 4 8 0 - 4 9 2 - 4 10 3 - 4 11 2 - 4 12 1 - 4 13 3 - 4 14 4 - 4 15 3 - 5 0 2 - 5 1 0 - 5 2 2 - 5 3 3 - 5 4 0 - 5 6 0 - 5 7 1 - 5 8 2 - 5 9 0 - 5 10 2 - 5 11 3 - 5 12 3 - 5 13 1 - 5 14 3 - 5 15 4 - 6 0 3 - 6 1 2 - 6 2 0 - 6 3 2 - 6 4 1 - 6 5 0 - 6 7 0 - 6 8 3 - 6 9 2 - 6 10 0 - 6 11 2 - 6 12 4 - 6 13 3 - 6 14 1 - 6 15 3 - 7 0 2 - 7 1 3 - 7 2 2 - 7 3 0 - 7 4 0 - 7 5 1 - 7 6 0 - 7 8 2 - 7 9 3 - 7 10 2 - 7 11 0 - 7 12 3 - 7 13 4 - 7 14 3 - 7 15 1 - 8 0 1 - 8 1 3 - 8 2 4 - 8 3 3 - 8 4 0 - 8 5 2 - 8 6 3 - 8 7 2 - 8 9 0 - 8 10 1 - 8 11 0 - 8 12 0 - 8 13 2 - 8 14 3 - 8 15 2 - 9 0 3 - 9 1 1 - 9 2 3 - 9 3 4 - 9 4 2 - 9 5 0 - 9 6 2 - 9 7 3 - 9 8 0 - 9 10 0 - 9 11 1 - 9 12 2 - 9 13 0 - 9 14 2 - 9 15 3 - 10 0 4 - 10 1 3 - 10 2 1 - 10 3 3 - 10 4 3 - 10 5 2 - 10 6 0 - 10 7 2 - 10 8 1 - 10 9 0 - 10 11 0 - 10 12 3 - 10 13 2 - 10 14 0 - 10 15 2 - 11 0 3 - 11 1 4 - 11 2 3 - 11 3 1 - 11 4 2 - 11 5 3 - 11 6 2 - 11 7 0 - 11 8 0 - 11 9 1 - 11 10 0 - 11 12 2 - 11 13 3 - 11 14 2 - 11 15 0 - 12 0 0 - 12 1 2 - 12 2 3 - 12 3 2 - 12 4 1 - 12 5 3 - 12 6 4 - 12 7 3 - 12 8 0 - 12 9 2 - 12 10 3 - 12 11 2 - 12 13 0 - 12 14 1 - 12 15 0 - 13 0 2 - 13 1 0 - 13 2 2 - 13 3 3 - 13 4 3 - 13 5 1 - 13 6 3 - 13 7 4 - 13 8 2 - 13 9 0 - 13 10 2 - 13 11 3 - 13 12 0 - 13 14 0 - 13 15 1 - 14 0 3 - 14 1 2 - 14 2 0 - 14 3 2 - 14 4 4 - 14 5 3 - 14 6 1 - 14 7 3 - 14 8 3 - 14 9 2 - 14 10 0 - 14 11 2 - 14 12 1 - 14 13 0 - 14 15 0 - 15 0 2 - 15 1 3 - 15 2 2 - 15 3 0 - 15 4 3 - 15 5 4 - 15 6 3 - 15 7 1 - 15 8 2 - 15 9 3 - 15 10 2 - 15 11 0 - 15 12 0 - 15 13 1 - 15 14 0 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 diff --git a/sample/4by1_Hubbrad/zlocspn.def b/sample/4by1_Hubbrad/zlocspn.def deleted file mode 100644 index 9a66801f..00000000 --- a/sample/4by1_Hubbrad/zlocspn.def +++ /dev/null @@ -1,21 +0,0 @@ -========misawa======== -NlocalSpin 0 -========misawa======== -========i_0LocSpn_1IteElc ====== -========misawa======== - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 diff --git a/sample/4by1_Hubbrad/zmodpara.def b/sample/4by1_Hubbrad/zmodpara.def deleted file mode 100644 index c7762d70..00000000 --- a/sample/4by1_Hubbrad/zmodpara.def +++ /dev/null @@ -1,32 +0,0 @@ --------------------- -Model_Parameters 0 --------------------- -VMC_Cal_Parameters --------------------- -CDataFileHead zvo -CParaFileHead zqp --------------------- -NVMCCalMode 0 -NLanczosMode 0 --------------------- -NDataIdxStart 1 -NDataQtySmp 5 --------------------- -Nsite 16 -Nelectron 8 -NSPGaussLeg 1 -NSPStot 0 -NMPTrans 1 -NSROptItrStep 1200 -NSROptItrSmp 100 -NSROptFixSmp 1 -DSROptRedCut 0.001 -DSROptStaDel 0.02 -DSROptStepDt 0.02 -NVMCWarmUp 10 -NVMCIniterval 1 -NVMCSample 1000 -NExUpdatePath 0 -RndSeed 11272 -NSplitSize 1 -NStore 1 diff --git a/sample/4by1_Hubbrad/zmodpara_pro.def b/sample/4by1_Hubbrad/zmodpara_pro.def deleted file mode 100644 index 399e7b5b..00000000 --- a/sample/4by1_Hubbrad/zmodpara_pro.def +++ /dev/null @@ -1,32 +0,0 @@ --------------------- -Model_Parameters 0 --------------------- -VMC_Cal_Parameters --------------------- -CDataFileHead zvo -CParaFileHead zqp --------------------- -NVMCCalMode 0 -NLanczosMode 0 --------------------- -NDataIdxStart 1 -NDataQtySmp 5 --------------------- -Nsite 16 -Nelectron 8 -NSPGaussLeg 8 -NSPStot 0 -NMPTrans 4 -NSROptItrStep 200 -NSROptItrSmp 50 -NSROptFixSmp 1 -DSROptRedCut 0.002 -DSROptStaDel 0.02 -DSROptStepDt 0.02 -NVMCWarmUp 10 -NVMCIniterval 1 -NVMCSample 5000 -NExUpdatePath 0 -RndSeed 11272 -NSplitSize 1 -NStore 1 diff --git a/sample/4by1_Hubbrad/zorbitalidx.def b/sample/4by1_Hubbrad/zorbitalidx.def deleted file mode 100644 index a9d1158e..00000000 --- a/sample/4by1_Hubbrad/zorbitalidx.def +++ /dev/null @@ -1,325 +0,0 @@ -========misawa======== -NOrbitalIdx 64 -========misawa======== -========i_j_OrbitalIdx ====== -========misawa======== - 0 0 0 - 0 1 1 - 0 2 2 - 0 3 3 - 0 4 4 - 0 5 5 - 0 6 6 - 0 7 7 - 0 8 8 - 0 9 9 - 0 10 10 - 0 11 11 - 0 12 12 - 0 13 13 - 0 14 14 - 0 15 15 - 1 1 16 - 1 2 17 - 1 3 18 - 1 0 19 - 1 5 20 - 1 6 21 - 1 7 22 - 1 4 23 - 1 9 24 - 1 10 25 - 1 11 26 - 1 8 27 - 1 13 28 - 1 14 29 - 1 15 30 - 1 12 31 - 2 2 0 - 2 3 1 - 2 0 2 - 2 1 3 - 2 6 4 - 2 7 5 - 2 4 6 - 2 5 7 - 2 10 8 - 2 11 9 - 2 8 10 - 2 9 11 - 2 14 12 - 2 15 13 - 2 12 14 - 2 13 15 - 3 3 16 - 3 0 17 - 3 1 18 - 3 2 19 - 3 7 20 - 3 4 21 - 3 5 22 - 3 6 23 - 3 11 24 - 3 8 25 - 3 9 26 - 3 10 27 - 3 15 28 - 3 12 29 - 3 13 30 - 3 14 31 - 4 4 32 - 4 5 33 - 4 6 34 - 4 7 35 - 4 8 36 - 4 9 37 - 4 10 38 - 4 11 39 - 4 12 40 - 4 13 41 - 4 14 42 - 4 15 43 - 4 0 44 - 4 1 45 - 4 2 46 - 4 3 47 - 5 5 48 - 5 6 49 - 5 7 50 - 5 4 51 - 5 9 52 - 5 10 53 - 5 11 54 - 5 8 55 - 5 13 56 - 5 14 57 - 5 15 58 - 5 12 59 - 5 1 60 - 5 2 61 - 5 3 62 - 5 0 63 - 6 6 32 - 6 7 33 - 6 4 34 - 6 5 35 - 6 10 36 - 6 11 37 - 6 8 38 - 6 9 39 - 6 14 40 - 6 15 41 - 6 12 42 - 6 13 43 - 6 2 44 - 6 3 45 - 6 0 46 - 6 1 47 - 7 7 48 - 7 4 49 - 7 5 50 - 7 6 51 - 7 11 52 - 7 8 53 - 7 9 54 - 7 10 55 - 7 15 56 - 7 12 57 - 7 13 58 - 7 14 59 - 7 3 60 - 7 0 61 - 7 1 62 - 7 2 63 - 8 8 0 - 8 9 1 - 8 10 2 - 8 11 3 - 8 12 4 - 8 13 5 - 8 14 6 - 8 15 7 - 8 0 8 - 8 1 9 - 8 2 10 - 8 3 11 - 8 4 12 - 8 5 13 - 8 6 14 - 8 7 15 - 9 9 16 - 9 10 17 - 9 11 18 - 9 8 19 - 9 13 20 - 9 14 21 - 9 15 22 - 9 12 23 - 9 1 24 - 9 2 25 - 9 3 26 - 9 0 27 - 9 5 28 - 9 6 29 - 9 7 30 - 9 4 31 - 10 10 0 - 10 11 1 - 10 8 2 - 10 9 3 - 10 14 4 - 10 15 5 - 10 12 6 - 10 13 7 - 10 2 8 - 10 3 9 - 10 0 10 - 10 1 11 - 10 6 12 - 10 7 13 - 10 4 14 - 10 5 15 - 11 11 16 - 11 8 17 - 11 9 18 - 11 10 19 - 11 15 20 - 11 12 21 - 11 13 22 - 11 14 23 - 11 3 24 - 11 0 25 - 11 1 26 - 11 2 27 - 11 7 28 - 11 4 29 - 11 5 30 - 11 6 31 - 12 12 32 - 12 13 33 - 12 14 34 - 12 15 35 - 12 0 36 - 12 1 37 - 12 2 38 - 12 3 39 - 12 4 40 - 12 5 41 - 12 6 42 - 12 7 43 - 12 8 44 - 12 9 45 - 12 10 46 - 12 11 47 - 13 13 48 - 13 14 49 - 13 15 50 - 13 12 51 - 13 1 52 - 13 2 53 - 13 3 54 - 13 0 55 - 13 5 56 - 13 6 57 - 13 7 58 - 13 4 59 - 13 9 60 - 13 10 61 - 13 11 62 - 13 8 63 - 14 14 32 - 14 15 33 - 14 12 34 - 14 13 35 - 14 2 36 - 14 3 37 - 14 0 38 - 14 1 39 - 14 6 40 - 14 7 41 - 14 4 42 - 14 5 43 - 14 10 44 - 14 11 45 - 14 8 46 - 14 9 47 - 15 15 48 - 15 12 49 - 15 13 50 - 15 14 51 - 15 3 52 - 15 0 53 - 15 1 54 - 15 2 55 - 15 7 56 - 15 4 57 - 15 5 58 - 15 6 59 - 15 11 60 - 15 8 61 - 15 9 62 - 15 10 63 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - 32 1 - 33 1 - 34 1 - 35 1 - 36 1 - 37 1 - 38 1 - 39 1 - 40 1 - 41 1 - 42 1 - 43 1 - 44 1 - 45 1 - 46 1 - 47 1 - 48 1 - 49 1 - 50 1 - 51 1 - 52 1 - 53 1 - 54 1 - 55 1 - 56 1 - 57 1 - 58 1 - 59 1 - 60 1 - 61 1 - 62 1 - 63 1 diff --git a/sample/4by1_Hubbrad/zpairhop.def b/sample/4by1_Hubbrad/zpairhop.def deleted file mode 100644 index 5869f145..00000000 --- a/sample/4by1_Hubbrad/zpairhop.def +++ /dev/null @@ -1,5 +0,0 @@ -========misawa======== -NPairHop 0 -========misawa======== -========PairHopping ====== -========misawa======== diff --git a/sample/4by1_Hubbrad/zqptransidx.def b/sample/4by1_Hubbrad/zqptransidx.def deleted file mode 100644 index f920cf5e..00000000 --- a/sample/4by1_Hubbrad/zqptransidx.def +++ /dev/null @@ -1,73 +0,0 @@ -========misawa======== -NQPTrans 4 -========misawa======== -========TrIdx_TrWeight_and_TrIdx_i_xi ====== -========misawa======== - 0 1.000000 - 1 1.000000 - 2 1.000000 - 3 1.000000 - 0 0 0 - 0 1 1 - 0 2 2 - 0 3 3 - 0 4 4 - 0 5 5 - 0 6 6 - 0 7 7 - 0 8 8 - 0 9 9 - 0 10 10 - 0 11 11 - 0 12 12 - 0 13 13 - 0 14 14 - 0 15 15 - 1 0 1 - 1 1 2 - 1 2 3 - 1 3 0 - 1 4 5 - 1 5 6 - 1 6 7 - 1 7 4 - 1 8 9 - 1 9 10 - 1 10 11 - 1 11 8 - 1 12 13 - 1 13 14 - 1 14 15 - 1 15 12 - 2 0 4 - 2 1 5 - 2 2 6 - 2 3 7 - 2 4 8 - 2 5 9 - 2 6 10 - 2 7 11 - 2 8 12 - 2 9 13 - 2 10 14 - 2 11 15 - 2 12 0 - 2 13 1 - 2 14 2 - 2 15 3 - 3 0 5 - 3 1 6 - 3 2 7 - 3 3 4 - 3 4 9 - 3 5 10 - 3 6 11 - 3 7 8 - 3 8 13 - 3 9 14 - 3 10 15 - 3 11 12 - 3 12 1 - 3 13 2 - 3 14 3 - 3 15 0 diff --git a/sample/4by1_Hubbrad/ztransfer.def b/sample/4by1_Hubbrad/ztransfer.def deleted file mode 100644 index 108cd2b1..00000000 --- a/sample/4by1_Hubbrad/ztransfer.def +++ /dev/null @@ -1,133 +0,0 @@ -========misawa======== -NTransfer 128 -========misawa======== -========i_j_s_tijs ====== -========misawa======== - 0 1 0 1.000000 - 0 3 0 1.000000 - 0 4 0 1.000000 - 0 12 0 1.000000 - 1 2 0 1.000000 - 1 0 0 1.000000 - 1 5 0 1.000000 - 1 13 0 1.000000 - 2 3 0 1.000000 - 2 1 0 1.000000 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1.000000 - 14 10 1 1.000000 - 15 12 1 1.000000 - 15 14 1 1.000000 - 15 3 1 1.000000 - 15 11 1 1.000000 diff --git a/sample/FullIniUHF/StdFace.def b/sample/FullIniUHF/StdFace.def deleted file mode 100644 index 23158a93..00000000 --- a/sample/FullIniUHF/StdFace.def +++ /dev/null @@ -1,9 +0,0 @@ -W = 4 -L = 4 -Wsub = 4 -Lsub = 4 -model = "FermionHubbard" -lattice = "Tetragonal" -t = 1.0 -U = 4.0 -nelec = 16 diff --git a/sample/FullIniUHF/UHF/16_check.dat b/sample/FullIniUHF/UHF/16_check.dat deleted file mode 100644 index e69de29b..00000000 diff --git a/sample/FullIniUHF/UHF/8_check.dat b/sample/FullIniUHF/UHF/8_check.dat deleted file mode 100644 index e69de29b..00000000 diff --git a/sample/FullIniUHF/UHF/StdFace.def b/sample/FullIniUHF/UHF/StdFace.def deleted file mode 100644 index 225ad90f..00000000 --- a/sample/FullIniUHF/UHF/StdFace.def +++ /dev/null @@ -1,9 +0,0 @@ -W = 4 -L = 4 -Wsub = 2 -Lsub = 2 -model = "FermionHubbard" -lattice = "Tetragonal" -t = 1.0 -U = 4.0 -nelec = 16 diff 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a/sample/FullIniUHF/UHF/coulombintra.def b/sample/FullIniUHF/UHF/coulombintra.def deleted file mode 100644 index 53ec2598..00000000 --- a/sample/FullIniUHF/UHF/coulombintra.def +++ /dev/null @@ -1,21 +0,0 @@ -============================================= -NCoulombIntra 16 -============================================= -================== CoulombIntra ================ -============================================= - 0 4.000000000000000 - 1 4.000000000000000 - 2 4.000000000000000 - 3 4.000000000000000 - 4 4.000000000000000 - 5 4.000000000000000 - 6 4.000000000000000 - 7 4.000000000000000 - 8 4.000000000000000 - 9 4.000000000000000 - 10 4.000000000000000 - 11 4.000000000000000 - 12 4.000000000000000 - 13 4.000000000000000 - 14 4.000000000000000 - 15 4.000000000000000 diff --git a/sample/FullIniUHF/UHF/greenone.def b/sample/FullIniUHF/UHF/greenone.def deleted file mode 100644 index 920fba4c..00000000 --- a/sample/FullIniUHF/UHF/greenone.def +++ /dev/null @@ -1,517 +0,0 @@ -=============================== -NCisAjs 512 -=============================== -======== Green functions ====== -=============================== - 0 0 0 0 - 0 0 1 0 - 0 0 2 0 - 0 0 3 0 - 0 0 4 0 - 0 0 5 0 - 0 0 6 0 - 0 0 7 0 - 0 0 8 0 - 0 0 9 0 - 0 0 10 0 - 0 0 11 0 - 0 0 12 0 - 0 0 13 0 - 0 0 14 0 - 0 0 15 0 - 0 1 0 1 - 0 1 1 1 - 0 1 2 1 - 0 1 3 1 - 0 1 4 1 - 0 1 5 1 - 0 1 6 1 - 0 1 7 1 - 0 1 8 1 - 0 1 9 1 - 0 1 10 1 - 0 1 11 1 - 0 1 12 1 - 0 1 13 1 - 0 1 14 1 - 0 1 15 1 - 1 0 0 0 - 1 0 1 0 - 1 0 2 0 - 1 0 3 0 - 1 0 4 0 - 1 0 5 0 - 1 0 6 0 - 1 0 7 0 - 1 0 8 0 - 1 0 9 0 - 1 0 10 0 - 1 0 11 0 - 1 0 12 0 - 1 0 13 0 - 1 0 14 0 - 1 0 15 0 - 1 1 0 1 - 1 1 1 1 - 1 1 2 1 - 1 1 3 1 - 1 1 4 1 - 1 1 5 1 - 1 1 6 1 - 1 1 7 1 - 1 1 8 1 - 1 1 9 1 - 1 1 10 1 - 1 1 11 1 - 1 1 12 1 - 1 1 13 1 - 1 1 14 1 - 1 1 15 1 - 2 0 0 0 - 2 0 1 0 - 2 0 2 0 - 2 0 3 0 - 2 0 4 0 - 2 0 5 0 - 2 0 6 0 - 2 0 7 0 - 2 0 8 0 - 2 0 9 0 - 2 0 10 0 - 2 0 11 0 - 2 0 12 0 - 2 0 13 0 - 2 0 14 0 - 2 0 15 0 - 2 1 0 1 - 2 1 1 1 - 2 1 2 1 - 2 1 3 1 - 2 1 4 1 - 2 1 5 1 - 2 1 6 1 - 2 1 7 1 - 2 1 8 1 - 2 1 9 1 - 2 1 10 1 - 2 1 11 1 - 2 1 12 1 - 2 1 13 1 - 2 1 14 1 - 2 1 15 1 - 3 0 0 0 - 3 0 1 0 - 3 0 2 0 - 3 0 3 0 - 3 0 4 0 - 3 0 5 0 - 3 0 6 0 - 3 0 7 0 - 3 0 8 0 - 3 0 9 0 - 3 0 10 0 - 3 0 11 0 - 3 0 12 0 - 3 0 13 0 - 3 0 14 0 - 3 0 15 0 - 3 1 0 1 - 3 1 1 1 - 3 1 2 1 - 3 1 3 1 - 3 1 4 1 - 3 1 5 1 - 3 1 6 1 - 3 1 7 1 - 3 1 8 1 - 3 1 9 1 - 3 1 10 1 - 3 1 11 1 - 3 1 12 1 - 3 1 13 1 - 3 1 14 1 - 3 1 15 1 - 4 0 0 0 - 4 0 1 0 - 4 0 2 0 - 4 0 3 0 - 4 0 4 0 - 4 0 5 0 - 4 0 6 0 - 4 0 7 0 - 4 0 8 0 - 4 0 9 0 - 4 0 10 0 - 4 0 11 0 - 4 0 12 0 - 4 0 13 0 - 4 0 14 0 - 4 0 15 0 - 4 1 0 1 - 4 1 1 1 - 4 1 2 1 - 4 1 3 1 - 4 1 4 1 - 4 1 5 1 - 4 1 6 1 - 4 1 7 1 - 4 1 8 1 - 4 1 9 1 - 4 1 10 1 - 4 1 11 1 - 4 1 12 1 - 4 1 13 1 - 4 1 14 1 - 4 1 15 1 - 5 0 0 0 - 5 0 1 0 - 5 0 2 0 - 5 0 3 0 - 5 0 4 0 - 5 0 5 0 - 5 0 6 0 - 5 0 7 0 - 5 0 8 0 - 5 0 9 0 - 5 0 10 0 - 5 0 11 0 - 5 0 12 0 - 5 0 13 0 - 5 0 14 0 - 5 0 15 0 - 5 1 0 1 - 5 1 1 1 - 5 1 2 1 - 5 1 3 1 - 5 1 4 1 - 5 1 5 1 - 5 1 6 1 - 5 1 7 1 - 5 1 8 1 - 5 1 9 1 - 5 1 10 1 - 5 1 11 1 - 5 1 12 1 - 5 1 13 1 - 5 1 14 1 - 5 1 15 1 - 6 0 0 0 - 6 0 1 0 - 6 0 2 0 - 6 0 3 0 - 6 0 4 0 - 6 0 5 0 - 6 0 6 0 - 6 0 7 0 - 6 0 8 0 - 6 0 9 0 - 6 0 10 0 - 6 0 11 0 - 6 0 12 0 - 6 0 13 0 - 6 0 14 0 - 6 0 15 0 - 6 1 0 1 - 6 1 1 1 - 6 1 2 1 - 6 1 3 1 - 6 1 4 1 - 6 1 5 1 - 6 1 6 1 - 6 1 7 1 - 6 1 8 1 - 6 1 9 1 - 6 1 10 1 - 6 1 11 1 - 6 1 12 1 - 6 1 13 1 - 6 1 14 1 - 6 1 15 1 - 7 0 0 0 - 7 0 1 0 - 7 0 2 0 - 7 0 3 0 - 7 0 4 0 - 7 0 5 0 - 7 0 6 0 - 7 0 7 0 - 7 0 8 0 - 7 0 9 0 - 7 0 10 0 - 7 0 11 0 - 7 0 12 0 - 7 0 13 0 - 7 0 14 0 - 7 0 15 0 - 7 1 0 1 - 7 1 1 1 - 7 1 2 1 - 7 1 3 1 - 7 1 4 1 - 7 1 5 1 - 7 1 6 1 - 7 1 7 1 - 7 1 8 1 - 7 1 9 1 - 7 1 10 1 - 7 1 11 1 - 7 1 12 1 - 7 1 13 1 - 7 1 14 1 - 7 1 15 1 - 8 0 0 0 - 8 0 1 0 - 8 0 2 0 - 8 0 3 0 - 8 0 4 0 - 8 0 5 0 - 8 0 6 0 - 8 0 7 0 - 8 0 8 0 - 8 0 9 0 - 8 0 10 0 - 8 0 11 0 - 8 0 12 0 - 8 0 13 0 - 8 0 14 0 - 8 0 15 0 - 8 1 0 1 - 8 1 1 1 - 8 1 2 1 - 8 1 3 1 - 8 1 4 1 - 8 1 5 1 - 8 1 6 1 - 8 1 7 1 - 8 1 8 1 - 8 1 9 1 - 8 1 10 1 - 8 1 11 1 - 8 1 12 1 - 8 1 13 1 - 8 1 14 1 - 8 1 15 1 - 9 0 0 0 - 9 0 1 0 - 9 0 2 0 - 9 0 3 0 - 9 0 4 0 - 9 0 5 0 - 9 0 6 0 - 9 0 7 0 - 9 0 8 0 - 9 0 9 0 - 9 0 10 0 - 9 0 11 0 - 9 0 12 0 - 9 0 13 0 - 9 0 14 0 - 9 0 15 0 - 9 1 0 1 - 9 1 1 1 - 9 1 2 1 - 9 1 3 1 - 9 1 4 1 - 9 1 5 1 - 9 1 6 1 - 9 1 7 1 - 9 1 8 1 - 9 1 9 1 - 9 1 10 1 - 9 1 11 1 - 9 1 12 1 - 9 1 13 1 - 9 1 14 1 - 9 1 15 1 - 10 0 0 0 - 10 0 1 0 - 10 0 2 0 - 10 0 3 0 - 10 0 4 0 - 10 0 5 0 - 10 0 6 0 - 10 0 7 0 - 10 0 8 0 - 10 0 9 0 - 10 0 10 0 - 10 0 11 0 - 10 0 12 0 - 10 0 13 0 - 10 0 14 0 - 10 0 15 0 - 10 1 0 1 - 10 1 1 1 - 10 1 2 1 - 10 1 3 1 - 10 1 4 1 - 10 1 5 1 - 10 1 6 1 - 10 1 7 1 - 10 1 8 1 - 10 1 9 1 - 10 1 10 1 - 10 1 11 1 - 10 1 12 1 - 10 1 13 1 - 10 1 14 1 - 10 1 15 1 - 11 0 0 0 - 11 0 1 0 - 11 0 2 0 - 11 0 3 0 - 11 0 4 0 - 11 0 5 0 - 11 0 6 0 - 11 0 7 0 - 11 0 8 0 - 11 0 9 0 - 11 0 10 0 - 11 0 11 0 - 11 0 12 0 - 11 0 13 0 - 11 0 14 0 - 11 0 15 0 - 11 1 0 1 - 11 1 1 1 - 11 1 2 1 - 11 1 3 1 - 11 1 4 1 - 11 1 5 1 - 11 1 6 1 - 11 1 7 1 - 11 1 8 1 - 11 1 9 1 - 11 1 10 1 - 11 1 11 1 - 11 1 12 1 - 11 1 13 1 - 11 1 14 1 - 11 1 15 1 - 12 0 0 0 - 12 0 1 0 - 12 0 2 0 - 12 0 3 0 - 12 0 4 0 - 12 0 5 0 - 12 0 6 0 - 12 0 7 0 - 12 0 8 0 - 12 0 9 0 - 12 0 10 0 - 12 0 11 0 - 12 0 12 0 - 12 0 13 0 - 12 0 14 0 - 12 0 15 0 - 12 1 0 1 - 12 1 1 1 - 12 1 2 1 - 12 1 3 1 - 12 1 4 1 - 12 1 5 1 - 12 1 6 1 - 12 1 7 1 - 12 1 8 1 - 12 1 9 1 - 12 1 10 1 - 12 1 11 1 - 12 1 12 1 - 12 1 13 1 - 12 1 14 1 - 12 1 15 1 - 13 0 0 0 - 13 0 1 0 - 13 0 2 0 - 13 0 3 0 - 13 0 4 0 - 13 0 5 0 - 13 0 6 0 - 13 0 7 0 - 13 0 8 0 - 13 0 9 0 - 13 0 10 0 - 13 0 11 0 - 13 0 12 0 - 13 0 13 0 - 13 0 14 0 - 13 0 15 0 - 13 1 0 1 - 13 1 1 1 - 13 1 2 1 - 13 1 3 1 - 13 1 4 1 - 13 1 5 1 - 13 1 6 1 - 13 1 7 1 - 13 1 8 1 - 13 1 9 1 - 13 1 10 1 - 13 1 11 1 - 13 1 12 1 - 13 1 13 1 - 13 1 14 1 - 13 1 15 1 - 14 0 0 0 - 14 0 1 0 - 14 0 2 0 - 14 0 3 0 - 14 0 4 0 - 14 0 5 0 - 14 0 6 0 - 14 0 7 0 - 14 0 8 0 - 14 0 9 0 - 14 0 10 0 - 14 0 11 0 - 14 0 12 0 - 14 0 13 0 - 14 0 14 0 - 14 0 15 0 - 14 1 0 1 - 14 1 1 1 - 14 1 2 1 - 14 1 3 1 - 14 1 4 1 - 14 1 5 1 - 14 1 6 1 - 14 1 7 1 - 14 1 8 1 - 14 1 9 1 - 14 1 10 1 - 14 1 11 1 - 14 1 12 1 - 14 1 13 1 - 14 1 14 1 - 14 1 15 1 - 15 0 0 0 - 15 0 1 0 - 15 0 2 0 - 15 0 3 0 - 15 0 4 0 - 15 0 5 0 - 15 0 6 0 - 15 0 7 0 - 15 0 8 0 - 15 0 9 0 - 15 0 10 0 - 15 0 11 0 - 15 0 12 0 - 15 0 13 0 - 15 0 14 0 - 15 0 15 0 - 15 1 0 1 - 15 1 1 1 - 15 1 2 1 - 15 1 3 1 - 15 1 4 1 - 15 1 5 1 - 15 1 6 1 - 15 1 7 1 - 15 1 8 1 - 15 1 9 1 - 15 1 10 1 - 15 1 11 1 - 15 1 12 1 - 15 1 13 1 - 15 1 14 1 - 15 1 15 1 diff --git a/sample/FullIniUHF/UHF/greentwo.def b/sample/FullIniUHF/UHF/greentwo.def deleted file mode 100644 index 7aa88753..00000000 --- a/sample/FullIniUHF/UHF/greentwo.def +++ /dev/null @@ -1,1541 +0,0 @@ -============================================= -NCisAjsCktAltDC 1536 -============================================= -======== Green functions for Sq AND Nq ====== -============================================= - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 1 0 1 - 0 0 0 0 1 0 1 0 - 0 0 0 0 1 1 1 1 - 0 0 0 0 2 0 2 0 - 0 0 0 0 2 1 2 1 - 0 0 0 0 3 0 3 0 - 0 0 0 0 3 1 3 1 - 0 0 0 0 4 0 4 0 - 0 0 0 0 4 1 4 1 - 0 0 0 0 5 0 5 0 - 0 0 0 0 5 1 5 1 - 0 0 0 0 6 0 6 0 - 0 0 0 0 6 1 6 1 - 0 0 0 0 7 0 7 0 - 0 0 0 0 7 1 7 1 - 0 0 0 0 8 0 8 0 - 0 0 0 0 8 1 8 1 - 0 0 0 0 9 0 9 0 - 0 0 0 0 9 1 9 1 - 0 0 0 0 10 0 10 0 - 0 0 0 0 10 1 10 1 - 0 0 0 0 11 0 11 0 - 0 0 0 0 11 1 11 1 - 0 0 0 0 12 0 12 0 - 0 0 0 0 12 1 12 1 - 0 0 0 0 13 0 13 0 - 0 0 0 0 13 1 13 1 - 0 0 0 0 14 0 14 0 - 0 0 0 0 14 1 14 1 - 0 0 0 0 15 0 15 0 - 0 0 0 0 15 1 15 1 - 0 0 0 0 0 1 0 1 - 0 0 1 0 1 1 0 1 - 0 0 2 0 2 1 0 1 - 0 0 3 0 3 1 0 1 - 0 0 4 0 4 1 0 1 - 0 0 5 0 5 1 0 1 - 0 0 6 0 6 1 0 1 - 0 0 7 0 7 1 0 1 - 0 0 8 0 8 1 0 1 - 0 0 9 0 9 1 0 1 - 0 0 10 0 10 1 0 1 - 0 0 11 0 11 1 0 1 - 0 0 12 0 12 1 0 1 - 0 0 13 0 13 1 0 1 - 0 0 14 0 14 1 0 1 - 0 0 15 0 15 1 0 1 - 0 1 0 1 0 0 0 0 - 0 1 1 1 1 0 0 0 - 0 1 2 1 2 0 0 0 - 0 1 3 1 3 0 0 0 - 0 1 4 1 4 0 0 0 - 0 1 5 1 5 0 0 0 - 0 1 6 1 6 0 0 0 - 0 1 7 1 7 0 0 0 - 0 1 8 1 8 0 0 0 - 0 1 9 1 9 0 0 0 - 0 1 10 1 10 0 0 0 - 0 1 11 1 11 0 0 0 - 0 1 12 1 12 0 0 0 - 0 1 13 1 13 0 0 0 - 0 1 14 1 14 0 0 0 - 0 1 15 1 15 0 0 0 - 0 1 0 1 0 0 0 0 - 0 1 0 1 0 1 0 1 - 0 1 0 1 1 0 1 0 - 0 1 0 1 1 1 1 1 - 0 1 0 1 2 0 2 0 - 0 1 0 1 2 1 2 1 - 0 1 0 1 3 0 3 0 - 0 1 0 1 3 1 3 1 - 0 1 0 1 4 0 4 0 - 0 1 0 1 4 1 4 1 - 0 1 0 1 5 0 5 0 - 0 1 0 1 5 1 5 1 - 0 1 0 1 6 0 6 0 - 0 1 0 1 6 1 6 1 - 0 1 0 1 7 0 7 0 - 0 1 0 1 7 1 7 1 - 0 1 0 1 8 0 8 0 - 0 1 0 1 8 1 8 1 - 0 1 0 1 9 0 9 0 - 0 1 0 1 9 1 9 1 - 0 1 0 1 10 0 10 0 - 0 1 0 1 10 1 10 1 - 0 1 0 1 11 0 11 0 - 0 1 0 1 11 1 11 1 - 0 1 0 1 12 0 12 0 - 0 1 0 1 12 1 12 1 - 0 1 0 1 13 0 13 0 - 0 1 0 1 13 1 13 1 - 0 1 0 1 14 0 14 0 - 0 1 0 1 14 1 14 1 - 0 1 0 1 15 0 15 0 - 0 1 0 1 15 1 15 1 - 1 0 1 0 0 0 0 0 - 1 0 1 0 0 1 0 1 - 1 0 1 0 1 0 1 0 - 1 0 1 0 1 1 1 1 - 1 0 1 0 2 0 2 0 - 1 0 1 0 2 1 2 1 - 1 0 1 0 3 0 3 0 - 1 0 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@@ -============================================= -NCoulombIntra 16 -============================================= -================== CoulombIntra ================ -============================================= - 0 4.000000000000000 - 1 4.000000000000000 - 2 4.000000000000000 - 3 4.000000000000000 - 4 4.000000000000000 - 5 4.000000000000000 - 6 4.000000000000000 - 7 4.000000000000000 - 8 4.000000000000000 - 9 4.000000000000000 - 10 4.000000000000000 - 11 4.000000000000000 - 12 4.000000000000000 - 13 4.000000000000000 - 14 4.000000000000000 - 15 4.000000000000000 diff --git a/sample/FullIniUHF/greenone.def b/sample/FullIniUHF/greenone.def deleted file mode 100644 index 920fba4c..00000000 --- a/sample/FullIniUHF/greenone.def +++ /dev/null @@ -1,517 +0,0 @@ -=============================== -NCisAjs 512 -=============================== -======== Green functions ====== -=============================== - 0 0 0 0 - 0 0 1 0 - 0 0 2 0 - 0 0 3 0 - 0 0 4 0 - 0 0 5 0 - 0 0 6 0 - 0 0 7 0 - 0 0 8 0 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1 - 14 1 12 1 - 14 1 13 1 - 14 1 14 1 - 14 1 15 1 - 15 0 0 0 - 15 0 1 0 - 15 0 2 0 - 15 0 3 0 - 15 0 4 0 - 15 0 5 0 - 15 0 6 0 - 15 0 7 0 - 15 0 8 0 - 15 0 9 0 - 15 0 10 0 - 15 0 11 0 - 15 0 12 0 - 15 0 13 0 - 15 0 14 0 - 15 0 15 0 - 15 1 0 1 - 15 1 1 1 - 15 1 2 1 - 15 1 3 1 - 15 1 4 1 - 15 1 5 1 - 15 1 6 1 - 15 1 7 1 - 15 1 8 1 - 15 1 9 1 - 15 1 10 1 - 15 1 11 1 - 15 1 12 1 - 15 1 13 1 - 15 1 14 1 - 15 1 15 1 diff --git a/sample/FullIniUHF/greentwo.def b/sample/FullIniUHF/greentwo.def deleted file mode 100644 index 7aa88753..00000000 --- a/sample/FullIniUHF/greentwo.def +++ /dev/null @@ -1,1541 +0,0 @@ -============================================= -NCisAjsCktAltDC 1536 -============================================= -======== Green functions for Sq AND Nq ====== -============================================= - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 1 0 1 - 0 0 0 0 1 0 1 0 - 0 0 0 0 1 1 1 1 - 0 0 0 0 2 0 2 0 - 0 0 0 0 2 1 2 1 - 0 0 0 0 3 0 3 0 - 0 0 0 0 3 1 3 1 - 0 0 0 0 4 0 4 0 - 0 0 0 0 4 1 4 1 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-============================================= -NGutzwillerIdx 16 -ComplexType 0 -============================================= -============================================= - 0 0 - 1 1 - 2 2 - 3 3 - 4 4 - 5 5 - 6 6 - 7 7 - 8 8 - 9 9 - 10 10 - 11 11 - 12 12 - 13 13 - 14 14 - 15 15 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 diff --git a/sample/FullIniUHF/i.sh b/sample/FullIniUHF/i.sh deleted file mode 100644 index 454594c0..00000000 --- a/sample/FullIniUHF/i.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -#QSUB -queue i9acc -#QSUB -node 1 -#QSUB -mpi 1 -#QSUB -omp 24 -#QSUB -place pack -#QSUB -over false -#PBS -l walltime=00:30:00 -#PBS -N hybrid -cd ${PBS_O_WORKDIR} - -MPI="mpijob" -VMC="./vmc.out -F 5" -DEF1="namelist.def" - -date -echo "opt" -${MPI} ${VMC} ${DEF1} -date - diff --git a/sample/FullIniUHF/jastrowidx.def b/sample/FullIniUHF/jastrowidx.def deleted file mode 100644 index ca1a0e74..00000000 --- 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3.000000, 3.000000 to 4.000000, 3.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 3.000000, 2.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "3" at 3.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 3.000000, 4.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 2.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "0" at 4.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 4.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "2" at 2.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 4.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "8" at 4.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 2.000000 nohead ls 2 -plot '-' w d lc 7 -0.0 0.0 -end -pause -1 diff --git a/sample/FullIniUHF/locspn.def b/sample/FullIniUHF/locspn.def deleted file mode 100644 index 1d247042..00000000 --- a/sample/FullIniUHF/locspn.def +++ /dev/null @@ -1,21 +0,0 @@ -================================ -NlocalSpin 0 -================================ -========i_0LocSpn_1IteElc ====== -================================ - 0 0 - 1 0 - 2 0 - 3 0 - 4 0 - 5 0 - 6 0 - 7 0 - 8 0 - 9 0 - 10 0 - 11 0 - 12 0 - 13 0 - 14 0 - 15 0 diff --git a/sample/FullIniUHF/modpara.def b/sample/FullIniUHF/modpara.def deleted file mode 100644 index 16dda271..00000000 --- a/sample/FullIniUHF/modpara.def +++ /dev/null @@ -1,30 +0,0 @@ --------------------- -Model_Parameters 0 --------------------- -VMC_Cal_Parameters --------------------- -CDataFileHead zvo -CParaFileHead zqp --------------------- -NVMCCalMode 0 --------------------- -NDataIdxStart 1 -NDataQtySmp 1 --------------------- -Nsite 16 -Nelectron 8 -NSPGaussLeg 1 -NSPStot 0 -NMPTrans 1 -NSROptItrStep 1000 -NSROptItrSmp 100 -DSROptRedCut 0.0010000000 -DSROptStaDel 0.0200000000 -DSROptStepDt 0.0200000000 -NVMCWarmUp 10 -NVMCInterval 1 -NVMCSample 1000 -NExUpdatePath 0 -RndSeed 123456789 -NSplitSize 1 -NStore 1 diff --git a/sample/FullIniUHF/namelist.def b/sample/FullIniUHF/namelist.def deleted file mode 100644 index 885a351b..00000000 --- a/sample/FullIniUHF/namelist.def +++ /dev/null @@ -1,11 +0,0 @@ - ModPara modpara.def - LocSpin locspn.def - Trans trans.def - CoulombIntra coulombintra.def - OneBodyG greenone.def - TwoBodyG greentwo.def - Gutzwiller gutzwilleridx.def - Jastrow jastrowidx.def - Orbital orbitalidx.def - InOrbital zqp_orbital_opt.dat - TransSym qptransidx.def diff --git a/sample/FullIniUHF/orbitalidx.def b/sample/FullIniUHF/orbitalidx.def deleted file mode 100644 index bef3b309..00000000 --- a/sample/FullIniUHF/orbitalidx.def +++ /dev/null @@ -1,517 +0,0 @@ -============================================= -NOrbitalIdx 256 -ComplexType 0 -============================================= -============================================= - 0 0 0 - 0 1 1 - 0 2 2 - 0 3 3 - 0 4 4 - 0 5 5 - 0 6 6 - 0 7 7 - 0 8 8 - 0 9 9 - 0 10 10 - 0 11 11 - 0 12 12 - 0 13 13 - 0 14 14 - 0 15 15 - 1 0 16 - 1 1 17 - 1 2 18 - 1 3 19 - 1 4 20 - 1 5 21 - 1 6 22 - 1 7 23 - 1 8 24 - 1 9 25 - 1 10 26 - 1 11 27 - 1 12 28 - 1 13 29 - 1 14 30 - 1 15 31 - 2 0 32 - 2 1 33 - 2 2 34 - 2 3 35 - 2 4 36 - 2 5 37 - 2 6 38 - 2 7 39 - 2 8 40 - 2 9 41 - 2 10 42 - 2 11 43 - 2 12 44 - 2 13 45 - 2 14 46 - 2 15 47 - 3 0 48 - 3 1 49 - 3 2 50 - 3 3 51 - 3 4 52 - 3 5 53 - 3 6 54 - 3 7 55 - 3 8 56 - 3 9 57 - 3 10 58 - 3 11 59 - 3 12 60 - 3 13 61 - 3 14 62 - 3 15 63 - 4 0 64 - 4 1 65 - 4 2 66 - 4 3 67 - 4 4 68 - 4 5 69 - 4 6 70 - 4 7 71 - 4 8 72 - 4 9 73 - 4 10 74 - 4 11 75 - 4 12 76 - 4 13 77 - 4 14 78 - 4 15 79 - 5 0 80 - 5 1 81 - 5 2 82 - 5 3 83 - 5 4 84 - 5 5 85 - 5 6 86 - 5 7 87 - 5 8 88 - 5 9 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- 162 1 - 163 1 - 164 1 - 165 1 - 166 1 - 167 1 - 168 1 - 169 1 - 170 1 - 171 1 - 172 1 - 173 1 - 174 1 - 175 1 - 176 1 - 177 1 - 178 1 - 179 1 - 180 1 - 181 1 - 182 1 - 183 1 - 184 1 - 185 1 - 186 1 - 187 1 - 188 1 - 189 1 - 190 1 - 191 1 - 192 1 - 193 1 - 194 1 - 195 1 - 196 1 - 197 1 - 198 1 - 199 1 - 200 1 - 201 1 - 202 1 - 203 1 - 204 1 - 205 1 - 206 1 - 207 1 - 208 1 - 209 1 - 210 1 - 211 1 - 212 1 - 213 1 - 214 1 - 215 1 - 216 1 - 217 1 - 218 1 - 219 1 - 220 1 - 221 1 - 222 1 - 223 1 - 224 1 - 225 1 - 226 1 - 227 1 - 228 1 - 229 1 - 230 1 - 231 1 - 232 1 - 233 1 - 234 1 - 235 1 - 236 1 - 237 1 - 238 1 - 239 1 - 240 1 - 241 1 - 242 1 - 243 1 - 244 1 - 245 1 - 246 1 - 247 1 - 248 1 - 249 1 - 250 1 - 251 1 - 252 1 - 253 1 - 254 1 - 255 1 diff --git a/sample/FullIniUHF/output/zvo_SRinfo.dat b/sample/FullIniUHF/output/zvo_SRinfo.dat deleted file mode 100644 index 25ca081d..00000000 --- a/sample/FullIniUHF/output/zvo_SRinfo.dat +++ /dev/null @@ -1,14 +0,0 @@ -#Npara Msize optCut diagCut sDiagMax sDiagMin absRmax imax - 392 392 392 0 3.27319e-01 0.00000e+00 2.50064e-01 574 - 392 392 392 0 2.88711e-01 0.00000e+00 2.61375e-01 574 - 392 392 392 0 2.27696e-01 0.00000e+00 -2.48449e-01 286 - 392 392 392 0 1.96775e-01 0.00000e+00 -2.72015e-01 286 - 392 392 392 0 1.76559e-01 0.00000e+00 2.21483e-01 768 - 392 392 392 0 1.73271e-01 0.00000e+00 -2.15202e-01 554 - 392 392 392 0 1.62384e-01 0.00000e+00 -2.20656e-01 342 - 392 392 392 0 1.56364e-01 0.00000e+00 -1.90804e-01 642 - 392 392 392 0 1.64736e-01 0.00000e+00 2.00205e-01 386 - 392 392 392 0 3.70885e-01 0.00000e+00 -1.44979e-01 458 - 392 392 392 0 1.50775e-01 0.00000e+00 2.00647e-01 440 - 392 392 392 0 3.10691e-01 0.00000e+00 -1.89107e-01 570 - 392 392 392 0 2.16524e-01 0.00000e+00 -1.49793e-01 578 diff --git a/sample/FullIniUHF/output/zvo_out_001.dat b/sample/FullIniUHF/output/zvo_out_001.dat deleted file mode 100644 index 8a607f30..00000000 --- a/sample/FullIniUHF/output/zvo_out_001.dat +++ /dev/null @@ -1,13 +0,0 @@ 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- 15 2 13 - 15 3 14 - 15 4 3 - 15 5 0 - 15 6 1 - 15 7 2 - 15 8 7 - 15 9 4 - 15 10 5 - 15 11 6 - 15 12 11 - 15 13 8 - 15 14 9 - 15 15 10 diff --git a/sample/FullIniUHF/sek_hybrid.sh b/sample/FullIniUHF/sek_hybrid.sh deleted file mode 100644 index bf38668b..00000000 --- a/sample/FullIniUHF/sek_hybrid.sh +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/sh -#QSUB -queue F18acc -#QSUB -node 1 -#QSUB -mpi 24 -#QSUB -omp 1 -#QSUB -place pack -#QSUB -over false -#PBS -l walltime=23:30:00 -#PBS -N hybrid -cd ${PBS_O_WORKDIR} - -MPI="mpijob" -VMC="./vmc.out -F 5" -DEF1="xnamelist.def zinitial.def" -DEF2="xnamelist_pro.def zqp1_opt.dat" -DEFaft="xnamelist_aft.def zqp_opt.dat" -DEFene="xnamelist_ene.def zqp_opt.dat" -DEFSC1="xnamelist_aft_SC1.def zqp_opt.dat" -DEFtest="xnamelist_test.def zinitial.def" - -perl -w R_CisAjsCktAltDC.pl -perl -w New_R_SC1.pl - - -cd ./V_Def - cp ../input.txt . - sh def_VMC.sh - cp *def .. -cd .. - -date -echo "opt" -${MPI} ${VMC} ${DEF1} -date - -date -echo "pro" -${MPI} ${VMC} ${DEF2} -date - -date -echo "aft" -${MPI} ${VMC} ${DEFaft} -sh Aft.sh -date - diff --git a/sample/FullIniUHF/trans.def b/sample/FullIniUHF/trans.def deleted file mode 100644 index 2cfcb0a2..00000000 --- a/sample/FullIniUHF/trans.def +++ /dev/null @@ -1,133 +0,0 @@ -======================== -NTransfer 128 -======================== -========i_j_s_tijs====== -======================== - 1 0 0 0 1.000000000000000 0.000000000000000 - 0 0 1 0 1.000000000000000 -0.000000000000000 - 1 1 0 1 1.000000000000000 0.000000000000000 - 0 1 1 1 1.000000000000000 -0.000000000000000 - 4 0 0 0 1.000000000000000 0.000000000000000 - 0 0 4 0 1.000000000000000 -0.000000000000000 - 4 1 0 1 1.000000000000000 0.000000000000000 - 0 1 4 1 1.000000000000000 -0.000000000000000 - 2 0 1 0 1.000000000000000 0.000000000000000 - 1 0 2 0 1.000000000000000 -0.000000000000000 - 2 1 1 1 1.000000000000000 0.000000000000000 - 1 1 2 1 1.000000000000000 -0.000000000000000 - 5 0 1 0 1.000000000000000 0.000000000000000 - 1 0 5 0 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--git a/sample/FullIniUHF_U0/StdFace.def b/sample/FullIniUHF_U0/StdFace.def deleted file mode 100644 index 670b3e0c..00000000 --- a/sample/FullIniUHF_U0/StdFace.def +++ /dev/null @@ -1,9 +0,0 @@ -W = 4 -L = 4 -Wsub = 4 -Lsub = 4 -model = "FermionHubbard" -lattice = "Tetragonal" -t = 1.0 -U = 0.0 -nelec = 16 diff --git a/sample/FullIniUHF_U0/coulombintra.def b/sample/FullIniUHF_U0/coulombintra.def deleted file mode 100644 index 53ec2598..00000000 --- a/sample/FullIniUHF_U0/coulombintra.def +++ /dev/null @@ -1,21 +0,0 @@ -============================================= -NCoulombIntra 16 -============================================= -================== CoulombIntra ================ -============================================= - 0 4.000000000000000 - 1 4.000000000000000 - 2 4.000000000000000 - 3 4.000000000000000 - 4 4.000000000000000 - 5 4.000000000000000 - 6 4.000000000000000 - 7 4.000000000000000 - 8 4.000000000000000 - 9 4.000000000000000 - 10 4.000000000000000 - 11 4.000000000000000 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2.000000000000000e+00 1.000000000000000e+00 0.000000000000000e+00 - 3.000000000000000e+00 1.000000000000000e+00 0.000000000000000e+00 - 0.000000000000000e+00 2.000000000000000e+00 0.000000000000000e+00 - 1.000000000000000e+00 2.000000000000000e+00 0.000000000000000e+00 - 2.000000000000000e+00 2.000000000000000e+00 0.000000000000000e+00 - 3.000000000000000e+00 2.000000000000000e+00 0.000000000000000e+00 - 0.000000000000000e+00 3.000000000000000e+00 0.000000000000000e+00 - 1.000000000000000e+00 3.000000000000000e+00 0.000000000000000e+00 - 2.000000000000000e+00 3.000000000000000e+00 0.000000000000000e+00 - 3.000000000000000e+00 3.000000000000000e+00 0.000000000000000e+00 diff --git a/sample/FullIniUHF_U0/greenone.def b/sample/FullIniUHF_U0/greenone.def deleted file mode 100644 index 920fba4c..00000000 --- a/sample/FullIniUHF_U0/greenone.def +++ /dev/null @@ -1,517 +0,0 @@ -=============================== -NCisAjs 512 -=============================== -======== Green functions ====== -=============================== - 0 0 0 0 - 0 0 1 0 - 0 0 2 0 - 0 0 3 0 - 0 0 4 0 - 0 0 5 0 - 0 0 6 0 - 0 0 7 0 - 0 0 8 0 - 0 0 9 0 - 0 0 10 0 - 0 0 11 0 - 0 0 12 0 - 0 0 13 0 - 0 0 14 0 - 0 0 15 0 - 0 1 0 1 - 0 1 1 1 - 0 1 2 1 - 0 1 3 1 - 0 1 4 1 - 0 1 5 1 - 0 1 6 1 - 0 1 7 1 - 0 1 8 1 - 0 1 9 1 - 0 1 10 1 - 0 1 11 1 - 0 1 12 1 - 0 1 13 1 - 0 1 14 1 - 0 1 15 1 - 1 0 0 0 - 1 0 1 0 - 1 0 2 0 - 1 0 3 0 - 1 0 4 0 - 1 0 5 0 - 1 0 6 0 - 1 0 7 0 - 1 0 8 0 - 1 0 9 0 - 1 0 10 0 - 1 0 11 0 - 1 0 12 0 - 1 0 13 0 - 1 0 14 0 - 1 0 15 0 - 1 1 0 1 - 1 1 1 1 - 1 1 2 1 - 1 1 3 1 - 1 1 4 1 - 1 1 5 1 - 1 1 6 1 - 1 1 7 1 - 1 1 8 1 - 1 1 9 1 - 1 1 10 1 - 1 1 11 1 - 1 1 12 1 - 1 1 13 1 - 1 1 14 1 - 1 1 15 1 - 2 0 0 0 - 2 0 1 0 - 2 0 2 0 - 2 0 3 0 - 2 0 4 0 - 2 0 5 0 - 2 0 6 0 - 2 0 7 0 - 2 0 8 0 - 2 0 9 0 - 2 0 10 0 - 2 0 11 0 - 2 0 12 0 - 2 0 13 0 - 2 0 14 0 - 2 0 15 0 - 2 1 0 1 - 2 1 1 1 - 2 1 2 1 - 2 1 3 1 - 2 1 4 1 - 2 1 5 1 - 2 1 6 1 - 2 1 7 1 - 2 1 8 1 - 2 1 9 1 - 2 1 10 1 - 2 1 11 1 - 2 1 12 1 - 2 1 13 1 - 2 1 14 1 - 2 1 15 1 - 3 0 0 0 - 3 0 1 0 - 3 0 2 0 - 3 0 3 0 - 3 0 4 0 - 3 0 5 0 - 3 0 6 0 - 3 0 7 0 - 3 0 8 0 - 3 0 9 0 - 3 0 10 0 - 3 0 11 0 - 3 0 12 0 - 3 0 13 0 - 3 0 14 0 - 3 0 15 0 - 3 1 0 1 - 3 1 1 1 - 3 1 2 1 - 3 1 3 1 - 3 1 4 1 - 3 1 5 1 - 3 1 6 1 - 3 1 7 1 - 3 1 8 1 - 3 1 9 1 - 3 1 10 1 - 3 1 11 1 - 3 1 12 1 - 3 1 13 1 - 3 1 14 1 - 3 1 15 1 - 4 0 0 0 - 4 0 1 0 - 4 0 2 0 - 4 0 3 0 - 4 0 4 0 - 4 0 5 0 - 4 0 6 0 - 4 0 7 0 - 4 0 8 0 - 4 0 9 0 - 4 0 10 0 - 4 0 11 0 - 4 0 12 0 - 4 0 13 0 - 4 0 14 0 - 4 0 15 0 - 4 1 0 1 - 4 1 1 1 - 4 1 2 1 - 4 1 3 1 - 4 1 4 1 - 4 1 5 1 - 4 1 6 1 - 4 1 7 1 - 4 1 8 1 - 4 1 9 1 - 4 1 10 1 - 4 1 11 1 - 4 1 12 1 - 4 1 13 1 - 4 1 14 1 - 4 1 15 1 - 5 0 0 0 - 5 0 1 0 - 5 0 2 0 - 5 0 3 0 - 5 0 4 0 - 5 0 5 0 - 5 0 6 0 - 5 0 7 0 - 5 0 8 0 - 5 0 9 0 - 5 0 10 0 - 5 0 11 0 - 5 0 12 0 - 5 0 13 0 - 5 0 14 0 - 5 0 15 0 - 5 1 0 1 - 5 1 1 1 - 5 1 2 1 - 5 1 3 1 - 5 1 4 1 - 5 1 5 1 - 5 1 6 1 - 5 1 7 1 - 5 1 8 1 - 5 1 9 1 - 5 1 10 1 - 5 1 11 1 - 5 1 12 1 - 5 1 13 1 - 5 1 14 1 - 5 1 15 1 - 6 0 0 0 - 6 0 1 0 - 6 0 2 0 - 6 0 3 0 - 6 0 4 0 - 6 0 5 0 - 6 0 6 0 - 6 0 7 0 - 6 0 8 0 - 6 0 9 0 - 6 0 10 0 - 6 0 11 0 - 6 0 12 0 - 6 0 13 0 - 6 0 14 0 - 6 0 15 0 - 6 1 0 1 - 6 1 1 1 - 6 1 2 1 - 6 1 3 1 - 6 1 4 1 - 6 1 5 1 - 6 1 6 1 - 6 1 7 1 - 6 1 8 1 - 6 1 9 1 - 6 1 10 1 - 6 1 11 1 - 6 1 12 1 - 6 1 13 1 - 6 1 14 1 - 6 1 15 1 - 7 0 0 0 - 7 0 1 0 - 7 0 2 0 - 7 0 3 0 - 7 0 4 0 - 7 0 5 0 - 7 0 6 0 - 7 0 7 0 - 7 0 8 0 - 7 0 9 0 - 7 0 10 0 - 7 0 11 0 - 7 0 12 0 - 7 0 13 0 - 7 0 14 0 - 7 0 15 0 - 7 1 0 1 - 7 1 1 1 - 7 1 2 1 - 7 1 3 1 - 7 1 4 1 - 7 1 5 1 - 7 1 6 1 - 7 1 7 1 - 7 1 8 1 - 7 1 9 1 - 7 1 10 1 - 7 1 11 1 - 7 1 12 1 - 7 1 13 1 - 7 1 14 1 - 7 1 15 1 - 8 0 0 0 - 8 0 1 0 - 8 0 2 0 - 8 0 3 0 - 8 0 4 0 - 8 0 5 0 - 8 0 6 0 - 8 0 7 0 - 8 0 8 0 - 8 0 9 0 - 8 0 10 0 - 8 0 11 0 - 8 0 12 0 - 8 0 13 0 - 8 0 14 0 - 8 0 15 0 - 8 1 0 1 - 8 1 1 1 - 8 1 2 1 - 8 1 3 1 - 8 1 4 1 - 8 1 5 1 - 8 1 6 1 - 8 1 7 1 - 8 1 8 1 - 8 1 9 1 - 8 1 10 1 - 8 1 11 1 - 8 1 12 1 - 8 1 13 1 - 8 1 14 1 - 8 1 15 1 - 9 0 0 0 - 9 0 1 0 - 9 0 2 0 - 9 0 3 0 - 9 0 4 0 - 9 0 5 0 - 9 0 6 0 - 9 0 7 0 - 9 0 8 0 - 9 0 9 0 - 9 0 10 0 - 9 0 11 0 - 9 0 12 0 - 9 0 13 0 - 9 0 14 0 - 9 0 15 0 - 9 1 0 1 - 9 1 1 1 - 9 1 2 1 - 9 1 3 1 - 9 1 4 1 - 9 1 5 1 - 9 1 6 1 - 9 1 7 1 - 9 1 8 1 - 9 1 9 1 - 9 1 10 1 - 9 1 11 1 - 9 1 12 1 - 9 1 13 1 - 9 1 14 1 - 9 1 15 1 - 10 0 0 0 - 10 0 1 0 - 10 0 2 0 - 10 0 3 0 - 10 0 4 0 - 10 0 5 0 - 10 0 6 0 - 10 0 7 0 - 10 0 8 0 - 10 0 9 0 - 10 0 10 0 - 10 0 11 0 - 10 0 12 0 - 10 0 13 0 - 10 0 14 0 - 10 0 15 0 - 10 1 0 1 - 10 1 1 1 - 10 1 2 1 - 10 1 3 1 - 10 1 4 1 - 10 1 5 1 - 10 1 6 1 - 10 1 7 1 - 10 1 8 1 - 10 1 9 1 - 10 1 10 1 - 10 1 11 1 - 10 1 12 1 - 10 1 13 1 - 10 1 14 1 - 10 1 15 1 - 11 0 0 0 - 11 0 1 0 - 11 0 2 0 - 11 0 3 0 - 11 0 4 0 - 11 0 5 0 - 11 0 6 0 - 11 0 7 0 - 11 0 8 0 - 11 0 9 0 - 11 0 10 0 - 11 0 11 0 - 11 0 12 0 - 11 0 13 0 - 11 0 14 0 - 11 0 15 0 - 11 1 0 1 - 11 1 1 1 - 11 1 2 1 - 11 1 3 1 - 11 1 4 1 - 11 1 5 1 - 11 1 6 1 - 11 1 7 1 - 11 1 8 1 - 11 1 9 1 - 11 1 10 1 - 11 1 11 1 - 11 1 12 1 - 11 1 13 1 - 11 1 14 1 - 11 1 15 1 - 12 0 0 0 - 12 0 1 0 - 12 0 2 0 - 12 0 3 0 - 12 0 4 0 - 12 0 5 0 - 12 0 6 0 - 12 0 7 0 - 12 0 8 0 - 12 0 9 0 - 12 0 10 0 - 12 0 11 0 - 12 0 12 0 - 12 0 13 0 - 12 0 14 0 - 12 0 15 0 - 12 1 0 1 - 12 1 1 1 - 12 1 2 1 - 12 1 3 1 - 12 1 4 1 - 12 1 5 1 - 12 1 6 1 - 12 1 7 1 - 12 1 8 1 - 12 1 9 1 - 12 1 10 1 - 12 1 11 1 - 12 1 12 1 - 12 1 13 1 - 12 1 14 1 - 12 1 15 1 - 13 0 0 0 - 13 0 1 0 - 13 0 2 0 - 13 0 3 0 - 13 0 4 0 - 13 0 5 0 - 13 0 6 0 - 13 0 7 0 - 13 0 8 0 - 13 0 9 0 - 13 0 10 0 - 13 0 11 0 - 13 0 12 0 - 13 0 13 0 - 13 0 14 0 - 13 0 15 0 - 13 1 0 1 - 13 1 1 1 - 13 1 2 1 - 13 1 3 1 - 13 1 4 1 - 13 1 5 1 - 13 1 6 1 - 13 1 7 1 - 13 1 8 1 - 13 1 9 1 - 13 1 10 1 - 13 1 11 1 - 13 1 12 1 - 13 1 13 1 - 13 1 14 1 - 13 1 15 1 - 14 0 0 0 - 14 0 1 0 - 14 0 2 0 - 14 0 3 0 - 14 0 4 0 - 14 0 5 0 - 14 0 6 0 - 14 0 7 0 - 14 0 8 0 - 14 0 9 0 - 14 0 10 0 - 14 0 11 0 - 14 0 12 0 - 14 0 13 0 - 14 0 14 0 - 14 0 15 0 - 14 1 0 1 - 14 1 1 1 - 14 1 2 1 - 14 1 3 1 - 14 1 4 1 - 14 1 5 1 - 14 1 6 1 - 14 1 7 1 - 14 1 8 1 - 14 1 9 1 - 14 1 10 1 - 14 1 11 1 - 14 1 12 1 - 14 1 13 1 - 14 1 14 1 - 14 1 15 1 - 15 0 0 0 - 15 0 1 0 - 15 0 2 0 - 15 0 3 0 - 15 0 4 0 - 15 0 5 0 - 15 0 6 0 - 15 0 7 0 - 15 0 8 0 - 15 0 9 0 - 15 0 10 0 - 15 0 11 0 - 15 0 12 0 - 15 0 13 0 - 15 0 14 0 - 15 0 15 0 - 15 1 0 1 - 15 1 1 1 - 15 1 2 1 - 15 1 3 1 - 15 1 4 1 - 15 1 5 1 - 15 1 6 1 - 15 1 7 1 - 15 1 8 1 - 15 1 9 1 - 15 1 10 1 - 15 1 11 1 - 15 1 12 1 - 15 1 13 1 - 15 1 14 1 - 15 1 15 1 diff --git a/sample/FullIniUHF_U0/greentwo.def b/sample/FullIniUHF_U0/greentwo.def deleted file mode 100644 index 7aa88753..00000000 --- a/sample/FullIniUHF_U0/greentwo.def +++ /dev/null @@ -1,1541 +0,0 @@ -============================================= -NCisAjsCktAltDC 1536 -============================================= -======== Green functions for Sq AND Nq ====== -============================================= - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 1 0 1 - 0 0 0 0 1 0 1 0 - 0 0 0 0 1 1 1 1 - 0 0 0 0 2 0 2 0 - 0 0 0 0 2 1 2 1 - 0 0 0 0 3 0 3 0 - 0 0 0 0 3 1 3 1 - 0 0 0 0 4 0 4 0 - 0 0 0 0 4 1 4 1 - 0 0 0 0 5 0 5 0 - 0 0 0 0 5 1 5 1 - 0 0 0 0 6 0 6 0 - 0 0 0 0 6 1 6 1 - 0 0 0 0 7 0 7 0 - 0 0 0 0 7 1 7 1 - 0 0 0 0 8 0 8 0 - 0 0 0 0 8 1 8 1 - 0 0 0 0 9 0 9 0 - 0 0 0 0 9 1 9 1 - 0 0 0 0 10 0 10 0 - 0 0 0 0 10 1 10 1 - 0 0 0 0 11 0 11 0 - 0 0 0 0 11 1 11 1 - 0 0 0 0 12 0 12 0 - 0 0 0 0 12 1 12 1 - 0 0 0 0 13 0 13 0 - 0 0 0 0 13 1 13 1 - 0 0 0 0 14 0 14 0 - 0 0 0 0 14 1 14 1 - 0 0 0 0 15 0 15 0 - 0 0 0 0 15 1 15 1 - 0 0 0 0 0 1 0 1 - 0 0 1 0 1 1 0 1 - 0 0 2 0 2 1 0 1 - 0 0 3 0 3 1 0 1 - 0 0 4 0 4 1 0 1 - 0 0 5 0 5 1 0 1 - 0 0 6 0 6 1 0 1 - 0 0 7 0 7 1 0 1 - 0 0 8 0 8 1 0 1 - 0 0 9 0 9 1 0 1 - 0 0 10 0 10 1 0 1 - 0 0 11 0 11 1 0 1 - 0 0 12 0 12 1 0 1 - 0 0 13 0 13 1 0 1 - 0 0 14 0 14 1 0 1 - 0 0 15 0 15 1 0 1 - 0 1 0 1 0 0 0 0 - 0 1 1 1 1 0 0 0 - 0 1 2 1 2 0 0 0 - 0 1 3 1 3 0 0 0 - 0 1 4 1 4 0 0 0 - 0 1 5 1 5 0 0 0 - 0 1 6 1 6 0 0 0 - 0 1 7 1 7 0 0 0 - 0 1 8 1 8 0 0 0 - 0 1 9 1 9 0 0 0 - 0 1 10 1 10 0 0 0 - 0 1 11 1 11 0 0 0 - 0 1 12 1 12 0 0 0 - 0 1 13 1 13 0 0 0 - 0 1 14 1 14 0 0 0 - 0 1 15 1 15 0 0 0 - 0 1 0 1 0 0 0 0 - 0 1 0 1 0 1 0 1 - 0 1 0 1 1 0 1 0 - 0 1 0 1 1 1 1 1 - 0 1 0 1 2 0 2 0 - 0 1 0 1 2 1 2 1 - 0 1 0 1 3 0 3 0 - 0 1 0 1 3 1 3 1 - 0 1 0 1 4 0 4 0 - 0 1 0 1 4 1 4 1 - 0 1 0 1 5 0 5 0 - 0 1 0 1 5 1 5 1 - 0 1 0 1 6 0 6 0 - 0 1 0 1 6 1 6 1 - 0 1 0 1 7 0 7 0 - 0 1 0 1 7 1 7 1 - 0 1 0 1 8 0 8 0 - 0 1 0 1 8 1 8 1 - 0 1 0 1 9 0 9 0 - 0 1 0 1 9 1 9 1 - 0 1 0 1 10 0 10 0 - 0 1 0 1 10 1 10 1 - 0 1 0 1 11 0 11 0 - 0 1 0 1 11 1 11 1 - 0 1 0 1 12 0 12 0 - 0 1 0 1 12 1 12 1 - 0 1 0 1 13 0 13 0 - 0 1 0 1 13 1 13 1 - 0 1 0 1 14 0 14 0 - 0 1 0 1 14 1 14 1 - 0 1 0 1 15 0 15 0 - 0 1 0 1 15 1 15 1 - 1 0 1 0 0 0 0 0 - 1 0 1 0 0 1 0 1 - 1 0 1 0 1 0 1 0 - 1 0 1 0 1 1 1 1 - 1 0 1 0 2 0 2 0 - 1 0 1 0 2 1 2 1 - 1 0 1 0 3 0 3 0 - 1 0 1 0 3 1 3 1 - 1 0 1 0 4 0 4 0 - 1 0 1 0 4 1 4 1 - 1 0 1 0 5 0 5 0 - 1 0 1 0 5 1 5 1 - 1 0 1 0 6 0 6 0 - 1 0 1 0 6 1 6 1 - 1 0 1 0 7 0 7 0 - 1 0 1 0 7 1 7 1 - 1 0 1 0 8 0 8 0 - 1 0 1 0 8 1 8 1 - 1 0 1 0 9 0 9 0 - 1 0 1 0 9 1 9 1 - 1 0 1 0 10 0 10 0 - 1 0 1 0 10 1 10 1 - 1 0 1 0 11 0 11 0 - 1 0 1 0 11 1 11 1 - 1 0 1 0 12 0 12 0 - 1 0 1 0 12 1 12 1 - 1 0 1 0 13 0 13 0 - 1 0 1 0 13 1 13 1 - 1 0 1 0 14 0 14 0 - 1 0 1 0 14 1 14 1 - 1 0 1 0 15 0 15 0 - 1 0 1 0 15 1 15 1 - 1 0 0 0 0 1 1 1 - 1 0 1 0 1 1 1 1 - 1 0 2 0 2 1 1 1 - 1 0 3 0 3 1 1 1 - 1 0 4 0 4 1 1 1 - 1 0 5 0 5 1 1 1 - 1 0 6 0 6 1 1 1 - 1 0 7 0 7 1 1 1 - 1 0 8 0 8 1 1 1 - 1 0 9 0 9 1 1 1 - 1 0 10 0 10 1 1 1 - 1 0 11 0 11 1 1 1 - 1 0 12 0 12 1 1 1 - 1 0 13 0 13 1 1 1 - 1 0 14 0 14 1 1 1 - 1 0 15 0 15 1 1 1 - 1 1 0 1 0 0 1 0 - 1 1 1 1 1 0 1 0 - 1 1 2 1 2 0 1 0 - 1 1 3 1 3 0 1 0 - 1 1 4 1 4 0 1 0 - 1 1 5 1 5 0 1 0 - 1 1 6 1 6 0 1 0 - 1 1 7 1 7 0 1 0 - 1 1 8 1 8 0 1 0 - 1 1 9 1 9 0 1 0 - 1 1 10 1 10 0 1 0 - 1 1 11 1 11 0 1 0 - 1 1 12 1 12 0 1 0 - 1 1 13 1 13 0 1 0 - 1 1 14 1 14 0 1 0 - 1 1 15 1 15 0 1 0 - 1 1 1 1 0 0 0 0 - 1 1 1 1 0 1 0 1 - 1 1 1 1 1 0 1 0 - 1 1 1 1 1 1 1 1 - 1 1 1 1 2 0 2 0 - 1 1 1 1 2 1 2 1 - 1 1 1 1 3 0 3 0 - 1 1 1 1 3 1 3 1 - 1 1 1 1 4 0 4 0 - 1 1 1 1 4 1 4 1 - 1 1 1 1 5 0 5 0 - 1 1 1 1 5 1 5 1 - 1 1 1 1 6 0 6 0 - 1 1 1 1 6 1 6 1 - 1 1 1 1 7 0 7 0 - 1 1 1 1 7 1 7 1 - 1 1 1 1 8 0 8 0 - 1 1 1 1 8 1 8 1 - 1 1 1 1 9 0 9 0 - 1 1 1 1 9 1 9 1 - 1 1 1 1 10 0 10 0 - 1 1 1 1 10 1 10 1 - 1 1 1 1 11 0 11 0 - 1 1 1 1 11 1 11 1 - 1 1 1 1 12 0 12 0 - 1 1 1 1 12 1 12 1 - 1 1 1 1 13 0 13 0 - 1 1 1 1 13 1 13 1 - 1 1 1 1 14 0 14 0 - 1 1 1 1 14 1 14 1 - 1 1 1 1 15 0 15 0 - 1 1 1 1 15 1 15 1 - 2 0 2 0 0 0 0 0 - 2 0 2 0 0 1 0 1 - 2 0 2 0 1 0 1 0 - 2 0 2 0 1 1 1 1 - 2 0 2 0 2 0 2 0 - 2 0 2 0 2 1 2 1 - 2 0 2 0 3 0 3 0 - 2 0 2 0 3 1 3 1 - 2 0 2 0 4 0 4 0 - 2 0 2 0 4 1 4 1 - 2 0 2 0 5 0 5 0 - 2 0 2 0 5 1 5 1 - 2 0 2 0 6 0 6 0 - 2 0 2 0 6 1 6 1 - 2 0 2 0 7 0 7 0 - 2 0 2 0 7 1 7 1 - 2 0 2 0 8 0 8 0 - 2 0 2 0 8 1 8 1 - 2 0 2 0 9 0 9 0 - 2 0 2 0 9 1 9 1 - 2 0 2 0 10 0 10 0 - 2 0 2 0 10 1 10 1 - 2 0 2 0 11 0 11 0 - 2 0 2 0 11 1 11 1 - 2 0 2 0 12 0 12 0 - 2 0 2 0 12 1 12 1 - 2 0 2 0 13 0 13 0 - 2 0 2 0 13 1 13 1 - 2 0 2 0 14 0 14 0 - 2 0 2 0 14 1 14 1 - 2 0 2 0 15 0 15 0 - 2 0 2 0 15 1 15 1 - 2 0 0 0 0 1 2 1 - 2 0 1 0 1 1 2 1 - 2 0 2 0 2 1 2 1 - 2 0 3 0 3 1 2 1 - 2 0 4 0 4 1 2 1 - 2 0 5 0 5 1 2 1 - 2 0 6 0 6 1 2 1 - 2 0 7 0 7 1 2 1 - 2 0 8 0 8 1 2 1 - 2 0 9 0 9 1 2 1 - 2 0 10 0 10 1 2 1 - 2 0 11 0 11 1 2 1 - 2 0 12 0 12 1 2 1 - 2 0 13 0 13 1 2 1 - 2 0 14 0 14 1 2 1 - 2 0 15 0 15 1 2 1 - 2 1 0 1 0 0 2 0 - 2 1 1 1 1 0 2 0 - 2 1 2 1 2 0 2 0 - 2 1 3 1 3 0 2 0 - 2 1 4 1 4 0 2 0 - 2 1 5 1 5 0 2 0 - 2 1 6 1 6 0 2 0 - 2 1 7 1 7 0 2 0 - 2 1 8 1 8 0 2 0 - 2 1 9 1 9 0 2 0 - 2 1 10 1 10 0 2 0 - 2 1 11 1 11 0 2 0 - 2 1 12 1 12 0 2 0 - 2 1 13 1 13 0 2 0 - 2 1 14 1 14 0 2 0 - 2 1 15 1 15 0 2 0 - 2 1 2 1 0 0 0 0 - 2 1 2 1 0 1 0 1 - 2 1 2 1 1 0 1 0 - 2 1 2 1 1 1 1 1 - 2 1 2 1 2 0 2 0 - 2 1 2 1 2 1 2 1 - 2 1 2 1 3 0 3 0 - 2 1 2 1 3 1 3 1 - 2 1 2 1 4 0 4 0 - 2 1 2 1 4 1 4 1 - 2 1 2 1 5 0 5 0 - 2 1 2 1 5 1 5 1 - 2 1 2 1 6 0 6 0 - 2 1 2 1 6 1 6 1 - 2 1 2 1 7 0 7 0 - 2 1 2 1 7 1 7 1 - 2 1 2 1 8 0 8 0 - 2 1 2 1 8 1 8 1 - 2 1 2 1 9 0 9 0 - 2 1 2 1 9 1 9 1 - 2 1 2 1 10 0 10 0 - 2 1 2 1 10 1 10 1 - 2 1 2 1 11 0 11 0 - 2 1 2 1 11 1 11 1 - 2 1 2 1 12 0 12 0 - 2 1 2 1 12 1 12 1 - 2 1 2 1 13 0 13 0 - 2 1 2 1 13 1 13 1 - 2 1 2 1 14 0 14 0 - 2 1 2 1 14 1 14 1 - 2 1 2 1 15 0 15 0 - 2 1 2 1 15 1 15 1 - 3 0 3 0 0 0 0 0 - 3 0 3 0 0 1 0 1 - 3 0 3 0 1 0 1 0 - 3 0 3 0 1 1 1 1 - 3 0 3 0 2 0 2 0 - 3 0 3 0 2 1 2 1 - 3 0 3 0 3 0 3 0 - 3 0 3 0 3 1 3 1 - 3 0 3 0 4 0 4 0 - 3 0 3 0 4 1 4 1 - 3 0 3 0 5 0 5 0 - 3 0 3 0 5 1 5 1 - 3 0 3 0 6 0 6 0 - 3 0 3 0 6 1 6 1 - 3 0 3 0 7 0 7 0 - 3 0 3 0 7 1 7 1 - 3 0 3 0 8 0 8 0 - 3 0 3 0 8 1 8 1 - 3 0 3 0 9 0 9 0 - 3 0 3 0 9 1 9 1 - 3 0 3 0 10 0 10 0 - 3 0 3 0 10 1 10 1 - 3 0 3 0 11 0 11 0 - 3 0 3 0 11 1 11 1 - 3 0 3 0 12 0 12 0 - 3 0 3 0 12 1 12 1 - 3 0 3 0 13 0 13 0 - 3 0 3 0 13 1 13 1 - 3 0 3 0 14 0 14 0 - 3 0 3 0 14 1 14 1 - 3 0 3 0 15 0 15 0 - 3 0 3 0 15 1 15 1 - 3 0 0 0 0 1 3 1 - 3 0 1 0 1 1 3 1 - 3 0 2 0 2 1 3 1 - 3 0 3 0 3 1 3 1 - 3 0 4 0 4 1 3 1 - 3 0 5 0 5 1 3 1 - 3 0 6 0 6 1 3 1 - 3 0 7 0 7 1 3 1 - 3 0 8 0 8 1 3 1 - 3 0 9 0 9 1 3 1 - 3 0 10 0 10 1 3 1 - 3 0 11 0 11 1 3 1 - 3 0 12 0 12 1 3 1 - 3 0 13 0 13 1 3 1 - 3 0 14 0 14 1 3 1 - 3 0 15 0 15 1 3 1 - 3 1 0 1 0 0 3 0 - 3 1 1 1 1 0 3 0 - 3 1 2 1 2 0 3 0 - 3 1 3 1 3 0 3 0 - 3 1 4 1 4 0 3 0 - 3 1 5 1 5 0 3 0 - 3 1 6 1 6 0 3 0 - 3 1 7 1 7 0 3 0 - 3 1 8 1 8 0 3 0 - 3 1 9 1 9 0 3 0 - 3 1 10 1 10 0 3 0 - 3 1 11 1 11 0 3 0 - 3 1 12 1 12 0 3 0 - 3 1 13 1 13 0 3 0 - 3 1 14 1 14 0 3 0 - 3 1 15 1 15 0 3 0 - 3 1 3 1 0 0 0 0 - 3 1 3 1 0 1 0 1 - 3 1 3 1 1 0 1 0 - 3 1 3 1 1 1 1 1 - 3 1 3 1 2 0 2 0 - 3 1 3 1 2 1 2 1 - 3 1 3 1 3 0 3 0 - 3 1 3 1 3 1 3 1 - 3 1 3 1 4 0 4 0 - 3 1 3 1 4 1 4 1 - 3 1 3 1 5 0 5 0 - 3 1 3 1 5 1 5 1 - 3 1 3 1 6 0 6 0 - 3 1 3 1 6 1 6 1 - 3 1 3 1 7 0 7 0 - 3 1 3 1 7 1 7 1 - 3 1 3 1 8 0 8 0 - 3 1 3 1 8 1 8 1 - 3 1 3 1 9 0 9 0 - 3 1 3 1 9 1 9 1 - 3 1 3 1 10 0 10 0 - 3 1 3 1 10 1 10 1 - 3 1 3 1 11 0 11 0 - 3 1 3 1 11 1 11 1 - 3 1 3 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mode 100644 index 72dabf75..00000000 --- a/sample/FullIniUHF_U0/gutzwilleridx.def +++ /dev/null @@ -1,37 +0,0 @@ -============================================= -NGutzwillerIdx 16 -ComplexType 0 -============================================= -============================================= - 0 0 - 1 1 - 2 2 - 3 3 - 4 4 - 5 5 - 6 6 - 7 7 - 8 8 - 9 9 - 10 10 - 11 11 - 12 12 - 13 13 - 14 14 - 15 15 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 diff --git a/sample/FullIniUHF_U0/i.sh b/sample/FullIniUHF_U0/i.sh deleted file mode 100644 index 454594c0..00000000 --- a/sample/FullIniUHF_U0/i.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -#QSUB -queue i9acc -#QSUB -node 1 -#QSUB -mpi 1 -#QSUB -omp 24 -#QSUB -place pack -#QSUB -over false -#PBS -l walltime=00:30:00 -#PBS -N hybrid -cd ${PBS_O_WORKDIR} - -MPI="mpijob" -VMC="./vmc.out -F 5" -DEF1="namelist.def" - -date -echo "opt" -${MPI} ${VMC} ${DEF1} -date - diff --git a/sample/FullIniUHF_U0/jastrowidx.def b/sample/FullIniUHF_U0/jastrowidx.def deleted file mode 100644 index ca1a0e74..00000000 --- a/sample/FullIniUHF_U0/jastrowidx.def +++ /dev/null @@ -1,365 +0,0 @@ -============================================= -NJastrowIdx 120 -ComplexType 0 -============================================= -============================================= - 0 1 0 - 0 2 1 - 0 3 3 - 0 4 6 - 0 5 10 - 0 6 15 - 0 7 21 - 0 8 28 - 0 9 36 - 0 10 45 - 0 11 55 - 0 12 66 - 0 13 78 - 0 14 91 - 0 15 105 - 1 0 0 - 1 2 2 - 1 3 4 - 1 4 7 - 1 5 11 - 1 6 16 - 1 7 22 - 1 8 29 - 1 9 37 - 1 10 46 - 1 11 56 - 1 12 67 - 1 13 79 - 1 14 92 - 1 15 106 - 2 0 1 - 2 1 2 - 2 3 5 - 2 4 8 - 2 5 12 - 2 6 17 - 2 7 23 - 2 8 30 - 2 9 38 - 2 10 47 - 2 11 57 - 2 12 68 - 2 13 80 - 2 14 93 - 2 15 107 - 3 0 3 - 3 1 4 - 3 2 5 - 3 4 9 - 3 5 13 - 3 6 18 - 3 7 24 - 3 8 31 - 3 9 39 - 3 10 48 - 3 11 58 - 3 12 69 - 3 13 81 - 3 14 94 - 3 15 108 - 4 0 6 - 4 1 7 - 4 2 8 - 4 3 9 - 4 5 14 - 4 6 19 - 4 7 25 - 4 8 32 - 4 9 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border -set style line 1 lc 1 lt 1 -set style line 2 lc 5 lt 1 -set style line 3 lc 0 lt 1 -set arrow from 0.000000, 0.000000 to 4.000000, 0.000000 nohead front ls 3 -set arrow from 4.000000, 0.000000 to 4.000000, 4.000000 nohead front ls 3 -set arrow from 4.000000, 4.000000 to 0.000000, 4.000000 nohead front ls 3 -set arrow from 0.000000, 4.000000 to 0.000000, 0.000000 nohead front ls 3 -set label "0" at 0.000000, 0.000000 center front -set label "3" at -1.000000, 0.000000 center front -set arrow from 0.000000, 0.000000 to -1.000000, 0.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 0.000000, 0.000000 to 1.000000, 0.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "12" at 0.000000, -1.000000 center front -set arrow from 0.000000, 0.000000 to 0.000000, -1.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 0.000000, 0.000000 to 0.000000, 1.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "15" at -1.000000, -1.000000 center front -set arrow from 0.000000, 0.000000 to -1.000000, -1.000000 nohead ls 2 -set label "0" at 0.000000, 0.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 0.000000, 0.000000 to 1.000000, 1.000000 nohead ls 2 -set label "0" at 0.000000, 0.000000 center front -set label "7" at -1.000000, 1.000000 center front -set arrow from 0.000000, 0.000000 to -1.000000, 1.000000 nohead ls 2 -set label "0" at 0.000000, 0.000000 center front -set label "13" at 1.000000, -1.000000 center front -set arrow from 0.000000, 0.000000 to 1.000000, -1.000000 nohead ls 2 -set label "1" at 1.000000, 0.000000 center front -set label "0" at 0.000000, 0.000000 center front -set arrow from 1.000000, 0.000000 to 0.000000, 0.000000 nohead ls 1 -set label "1" at 1.000000, 0.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 1.000000, 0.000000 to 2.000000, 0.000000 nohead ls 1 -set label "1" at 1.000000, 0.000000 center front -set label "13" at 1.000000, -1.000000 center front -set arrow from 1.000000, 0.000000 to 1.000000, -1.000000 nohead ls 1 -set label "1" at 1.000000, 0.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 1.000000, 0.000000 to 1.000000, 1.000000 nohead ls 1 -set label "1" at 1.000000, 0.000000 center front -set label "12" at 0.000000, -1.000000 center front -set arrow from 1.000000, 0.000000 to 0.000000, -1.000000 nohead ls 2 -set label "1" at 1.000000, 0.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 1.000000, 0.000000 to 2.000000, 1.000000 nohead ls 2 -set label "1" at 1.000000, 0.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 1.000000, 0.000000 to 0.000000, 1.000000 nohead ls 2 -set label "1" at 1.000000, 0.000000 center front -set label "14" at 2.000000, -1.000000 center front -set arrow from 1.000000, 0.000000 to 2.000000, -1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 2.000000, 0.000000 to 1.000000, 0.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "3" at 3.000000, 0.000000 center front -set arrow from 2.000000, 0.000000 to 3.000000, 0.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "14" at 2.000000, -1.000000 center front -set arrow from 2.000000, 0.000000 to 2.000000, -1.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 2.000000, 0.000000 to 2.000000, 1.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "13" at 1.000000, -1.000000 center front -set arrow from 2.000000, 0.000000 to 1.000000, -1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 2.000000, 0.000000 to 3.000000, 1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 2.000000, 0.000000 to 1.000000, 1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "15" at 3.000000, -1.000000 center front -set arrow from 2.000000, 0.000000 to 3.000000, -1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 3.000000, 0.000000 to 2.000000, 0.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "0" at 4.000000, 0.000000 center front -set arrow from 3.000000, 0.000000 to 4.000000, 0.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "15" at 3.000000, -1.000000 center front -set arrow from 3.000000, 0.000000 to 3.000000, -1.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 3.000000, 0.000000 to 3.000000, 1.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "14" at 2.000000, -1.000000 center front -set arrow from 3.000000, 0.000000 to 2.000000, -1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "4" at 4.000000, 1.000000 center front -set arrow from 3.000000, 0.000000 to 4.000000, 1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 3.000000, 0.000000 to 2.000000, 1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "12" at 4.000000, -1.000000 center front -set arrow from 3.000000, 0.000000 to 4.000000, -1.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "7" at -1.000000, 1.000000 center front -set arrow from 0.000000, 1.000000 to -1.000000, 1.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 0.000000, 1.000000 to 1.000000, 1.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "0" at 0.000000, 0.000000 center front -set arrow from 0.000000, 1.000000 to 0.000000, 0.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 0.000000, 1.000000 to 0.000000, 2.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "3" at -1.000000, 0.000000 center front -set arrow from 0.000000, 1.000000 to -1.000000, 0.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 0.000000, 1.000000 to 1.000000, 2.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "11" at -1.000000, 2.000000 center front -set arrow from 0.000000, 1.000000 to -1.000000, 2.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 0.000000, 1.000000 to 1.000000, 0.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 1.000000, 1.000000 to 0.000000, 1.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 1.000000, 1.000000 to 2.000000, 1.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 1.000000, 1.000000 to 1.000000, 0.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 1.000000, 1.000000 to 1.000000, 2.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "0" at 0.000000, 0.000000 center front -set arrow from 1.000000, 1.000000 to 0.000000, 0.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 1.000000, 1.000000 to 2.000000, 2.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 1.000000, 1.000000 to 0.000000, 2.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 1.000000, 1.000000 to 2.000000, 0.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 2.000000, 1.000000 to 1.000000, 1.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 2.000000, 1.000000 to 3.000000, 1.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 2.000000, 1.000000 to 2.000000, 0.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 2.000000, 1.000000 to 2.000000, 2.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 2.000000, 1.000000 to 1.000000, 0.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 2.000000, 1.000000 to 3.000000, 2.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 2.000000, 1.000000 to 1.000000, 2.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "3" at 3.000000, 0.000000 center front -set arrow from 2.000000, 1.000000 to 3.000000, 0.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 3.000000, 1.000000 to 2.000000, 1.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "4" at 4.000000, 1.000000 center front -set arrow from 3.000000, 1.000000 to 4.000000, 1.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "3" at 3.000000, 0.000000 center front -set arrow from 3.000000, 1.000000 to 3.000000, 0.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 3.000000, 1.000000 to 3.000000, 2.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 3.000000, 1.000000 to 2.000000, 0.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "8" at 4.000000, 2.000000 center front -set arrow from 3.000000, 1.000000 to 4.000000, 2.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 3.000000, 1.000000 to 2.000000, 2.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "0" at 4.000000, 0.000000 center front -set arrow from 3.000000, 1.000000 to 4.000000, 0.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "11" at -1.000000, 2.000000 center front -set arrow from 0.000000, 2.000000 to -1.000000, 2.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 0.000000, 2.000000 to 1.000000, 2.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 0.000000, 2.000000 to 0.000000, 1.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "12" at 0.000000, 3.000000 center front -set arrow from 0.000000, 2.000000 to 0.000000, 3.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "7" at -1.000000, 1.000000 center front -set arrow from 0.000000, 2.000000 to -1.000000, 1.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 0.000000, 2.000000 to 1.000000, 3.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "15" at -1.000000, 3.000000 center front -set arrow from 0.000000, 2.000000 to -1.000000, 3.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 0.000000, 2.000000 to 1.000000, 1.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 1.000000, 2.000000 to 0.000000, 2.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 1.000000, 2.000000 to 2.000000, 2.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 1.000000, 2.000000 to 1.000000, 1.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 1.000000, 2.000000 to 1.000000, 3.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 1.000000, 2.000000 to 0.000000, 1.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 1.000000, 2.000000 to 2.000000, 3.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "12" at 0.000000, 3.000000 center front -set arrow from 1.000000, 2.000000 to 0.000000, 3.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 1.000000, 2.000000 to 2.000000, 1.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 2.000000, 2.000000 to 1.000000, 2.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 2.000000, 2.000000 to 3.000000, 2.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 2.000000, 2.000000 to 2.000000, 1.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 2.000000, 2.000000 to 2.000000, 3.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 2.000000, 2.000000 to 1.000000, 1.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "15" at 3.000000, 3.000000 center front -set arrow from 2.000000, 2.000000 to 3.000000, 3.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 2.000000, 2.000000 to 1.000000, 3.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 2.000000, 2.000000 to 3.000000, 1.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 3.000000, 2.000000 to 2.000000, 2.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "8" at 4.000000, 2.000000 center front -set arrow from 3.000000, 2.000000 to 4.000000, 2.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 3.000000, 2.000000 to 3.000000, 1.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "15" at 3.000000, 3.000000 center front -set arrow from 3.000000, 2.000000 to 3.000000, 3.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 3.000000, 2.000000 to 2.000000, 1.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "12" at 4.000000, 3.000000 center front -set arrow from 3.000000, 2.000000 to 4.000000, 3.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 3.000000, 2.000000 to 2.000000, 3.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "4" at 4.000000, 1.000000 center front -set arrow from 3.000000, 2.000000 to 4.000000, 1.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "15" at -1.000000, 3.000000 center front -set arrow from 0.000000, 3.000000 to -1.000000, 3.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 0.000000, 3.000000 to 1.000000, 3.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 0.000000, 3.000000 to 0.000000, 2.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "0" at 0.000000, 4.000000 center front -set arrow from 0.000000, 3.000000 to 0.000000, 4.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "11" at -1.000000, 2.000000 center front -set arrow from 0.000000, 3.000000 to -1.000000, 2.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "1" at 1.000000, 4.000000 center front -set arrow from 0.000000, 3.000000 to 1.000000, 4.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "3" at -1.000000, 4.000000 center front -set arrow from 0.000000, 3.000000 to -1.000000, 4.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 0.000000, 3.000000 to 1.000000, 2.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "12" at 0.000000, 3.000000 center front -set arrow from 1.000000, 3.000000 to 0.000000, 3.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 1.000000, 3.000000 to 2.000000, 3.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 1.000000, 3.000000 to 1.000000, 2.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "1" at 1.000000, 4.000000 center front -set arrow from 1.000000, 3.000000 to 1.000000, 4.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 1.000000, 3.000000 to 0.000000, 2.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "2" at 2.000000, 4.000000 center front -set arrow from 1.000000, 3.000000 to 2.000000, 4.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "0" at 0.000000, 4.000000 center front -set arrow from 1.000000, 3.000000 to 0.000000, 4.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 1.000000, 3.000000 to 2.000000, 2.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 2.000000, 3.000000 to 1.000000, 3.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "15" at 3.000000, 3.000000 center front -set arrow from 2.000000, 3.000000 to 3.000000, 3.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 2.000000, 3.000000 to 2.000000, 2.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "2" at 2.000000, 4.000000 center front -set arrow from 2.000000, 3.000000 to 2.000000, 4.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 2.000000, 3.000000 to 1.000000, 2.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "3" at 3.000000, 4.000000 center front -set arrow from 2.000000, 3.000000 to 3.000000, 4.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "1" at 1.000000, 4.000000 center front -set arrow from 2.000000, 3.000000 to 1.000000, 4.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 2.000000, 3.000000 to 3.000000, 2.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 3.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "12" at 4.000000, 3.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 3.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 3.000000, 2.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "3" at 3.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 3.000000, 4.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 2.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "0" at 4.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 4.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "2" at 2.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 4.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "8" at 4.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 2.000000 nohead ls 2 -plot '-' w d lc 7 -0.0 0.0 -end -pause -1 diff --git a/sample/FullIniUHF_U0/locspn.def b/sample/FullIniUHF_U0/locspn.def deleted file mode 100644 index 1d247042..00000000 --- a/sample/FullIniUHF_U0/locspn.def +++ /dev/null @@ -1,21 +0,0 @@ -================================ -NlocalSpin 0 -================================ -========i_0LocSpn_1IteElc ====== -================================ - 0 0 - 1 0 - 2 0 - 3 0 - 4 0 - 5 0 - 6 0 - 7 0 - 8 0 - 9 0 - 10 0 - 11 0 - 12 0 - 13 0 - 14 0 - 15 0 diff --git a/sample/FullIniUHF_U0/modpara.def b/sample/FullIniUHF_U0/modpara.def deleted file mode 100644 index 3b37ad69..00000000 --- a/sample/FullIniUHF_U0/modpara.def +++ /dev/null @@ -1,30 +0,0 @@ --------------------- -Model_Parameters 0 --------------------- -VMC_Cal_Parameters --------------------- -CDataFileHead zvo -CParaFileHead zqp --------------------- -NVMCCalMode 0 --------------------- -NDataIdxStart 1 -NDataQtySmp 1 --------------------- -Nsite 16 -Nelectron 5 -NSPGaussLeg 8 -NSPStot 0 -NMPTrans 16 -NSROptItrStep 1000 -NSROptItrSmp 100 -DSROptRedCut 0.0010000000 -DSROptStaDel 0.0200000000 -DSROptStepDt 0.0200000000 -NVMCWarmUp 10 -NVMCInterval 1 -NVMCSample 1000 -NExUpdatePath 0 -RndSeed 123456789 -NSplitSize 1 -NStore 0 diff --git a/sample/FullIniUHF_U0/namelist.def b/sample/FullIniUHF_U0/namelist.def deleted file mode 100644 index 28d186fc..00000000 --- a/sample/FullIniUHF_U0/namelist.def +++ /dev/null @@ -1,9 +0,0 @@ - ModPara modpara.def - LocSpin locspn.def - Trans trans.def - OneBodyG greenone.def - TwoBodyG greentwo.def - Gutzwiller gutzwilleridx.def - Jastrow jastrowidx.def - Orbital orbitalidx.def - TransSym qptransidx.def diff --git a/sample/FullIniUHF_U0/namelist_UHF_in.def b/sample/FullIniUHF_U0/namelist_UHF_in.def deleted file mode 100644 index d14eb03b..00000000 --- a/sample/FullIniUHF_U0/namelist_UHF_in.def +++ /dev/null @@ -1,12 +0,0 @@ - ModPara modpara.def - LocSpin locspn.def - Trans trans.def - CoulombIntra coulombintra.def - OneBodyG greenone.def - TwoBodyG greentwo.def - Gutzwiller gutzwilleridx.def - Jastrow jastrowidx.def - Orbital orbitalidx.def - TransSym qptransidx.def - Initial zvo_UHF_cisajs_org.dat - \ No newline at end of file diff --git a/sample/FullIniUHF_U0/namelist_in_Orbital.def b/sample/FullIniUHF_U0/namelist_in_Orbital.def deleted file mode 100644 index 885a351b..00000000 --- a/sample/FullIniUHF_U0/namelist_in_Orbital.def +++ /dev/null @@ -1,11 +0,0 @@ - ModPara modpara.def - LocSpin locspn.def - Trans trans.def - CoulombIntra coulombintra.def - OneBodyG greenone.def - TwoBodyG greentwo.def - Gutzwiller gutzwilleridx.def - Jastrow jastrowidx.def - Orbital orbitalidx.def - InOrbital zqp_orbital_opt.dat - TransSym qptransidx.def diff --git a/sample/FullIniUHF_U0/orbitalidx.def b/sample/FullIniUHF_U0/orbitalidx.def deleted file mode 100644 index bef3b309..00000000 --- a/sample/FullIniUHF_U0/orbitalidx.def +++ /dev/null @@ -1,517 +0,0 @@ -============================================= -NOrbitalIdx 256 -ComplexType 0 -============================================= -============================================= - 0 0 0 - 0 1 1 - 0 2 2 - 0 3 3 - 0 4 4 - 0 5 5 - 0 6 6 - 0 7 7 - 0 8 8 - 0 9 9 - 0 10 10 - 0 11 11 - 0 12 12 - 0 13 13 - 0 14 14 - 0 15 15 - 1 0 16 - 1 1 17 - 1 2 18 - 1 3 19 - 1 4 20 - 1 5 21 - 1 6 22 - 1 7 23 - 1 8 24 - 1 9 25 - 1 10 26 - 1 11 27 - 1 12 28 - 1 13 29 - 1 14 30 - 1 15 31 - 2 0 32 - 2 1 33 - 2 2 34 - 2 3 35 - 2 4 36 - 2 5 37 - 2 6 38 - 2 7 39 - 2 8 40 - 2 9 41 - 2 10 42 - 2 11 43 - 2 12 44 - 2 13 45 - 2 14 46 - 2 15 47 - 3 0 48 - 3 1 49 - 3 2 50 - 3 3 51 - 3 4 52 - 3 5 53 - 3 6 54 - 3 7 55 - 3 8 56 - 3 9 57 - 3 10 58 - 3 11 59 - 3 12 60 - 3 13 61 - 3 14 62 - 3 15 63 - 4 0 64 - 4 1 65 - 4 2 66 - 4 3 67 - 4 4 68 - 4 5 69 - 4 6 70 - 4 7 71 - 4 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a/sample/FullIniUHF_U0/qptransidx.def +++ /dev/null @@ -1,277 +0,0 @@ -============================================= -NQPTrans 16 -============================================= -======== TrIdx_TrWeight_and_TrIdx_i_xi ====== -============================================= -0 1.00000 -1 1.00000 -2 1.00000 -3 1.00000 -4 1.00000 -5 1.00000 -6 1.00000 -7 1.00000 -8 1.00000 -9 1.00000 -10 1.00000 -11 1.00000 -12 1.00000 -13 1.00000 -14 1.00000 -15 1.00000 - 0 0 0 - 0 1 1 - 0 2 2 - 0 3 3 - 0 4 4 - 0 5 5 - 0 6 6 - 0 7 7 - 0 8 8 - 0 9 9 - 0 10 10 - 0 11 11 - 0 12 12 - 0 13 13 - 0 14 14 - 0 15 15 - 1 0 1 - 1 1 2 - 1 2 3 - 1 3 0 - 1 4 5 - 1 5 6 - 1 6 7 - 1 7 4 - 1 8 9 - 1 9 10 - 1 10 11 - 1 11 8 - 1 12 13 - 1 13 14 - 1 14 15 - 1 15 12 - 2 0 2 - 2 1 3 - 2 2 0 - 2 3 1 - 2 4 6 - 2 5 7 - 2 6 4 - 2 7 5 - 2 8 10 - 2 9 11 - 2 10 8 - 2 11 9 - 2 12 14 - 2 13 15 - 2 14 12 - 2 15 13 - 3 0 3 - 3 1 0 - 3 2 1 - 3 3 2 - 3 4 7 - 3 5 4 - 3 6 5 - 3 7 6 - 3 8 11 - 3 9 8 - 3 10 9 - 3 11 10 - 3 12 15 - 3 13 12 - 3 14 13 - 3 15 14 - 4 0 4 - 4 1 5 - 4 2 6 - 4 3 7 - 4 4 8 - 4 5 9 - 4 6 10 - 4 7 11 - 4 8 12 - 4 9 13 - 4 10 14 - 4 11 15 - 4 12 0 - 4 13 1 - 4 14 2 - 4 15 3 - 5 0 5 - 5 1 6 - 5 2 7 - 5 3 4 - 5 4 9 - 5 5 10 - 5 6 11 - 5 7 8 - 5 8 13 - 5 9 14 - 5 10 15 - 5 11 12 - 5 12 1 - 5 13 2 - 5 14 3 - 5 15 0 - 6 0 6 - 6 1 7 - 6 2 4 - 6 3 5 - 6 4 10 - 6 5 11 - 6 6 8 - 6 7 9 - 6 8 14 - 6 9 15 - 6 10 12 - 6 11 13 - 6 12 2 - 6 13 3 - 6 14 0 - 6 15 1 - 7 0 7 - 7 1 4 - 7 2 5 - 7 3 6 - 7 4 11 - 7 5 8 - 7 6 9 - 7 7 10 - 7 8 15 - 7 9 12 - 7 10 13 - 7 11 14 - 7 12 3 - 7 13 0 - 7 14 1 - 7 15 2 - 8 0 8 - 8 1 9 - 8 2 10 - 8 3 11 - 8 4 12 - 8 5 13 - 8 6 14 - 8 7 15 - 8 8 0 - 8 9 1 - 8 10 2 - 8 11 3 - 8 12 4 - 8 13 5 - 8 14 6 - 8 15 7 - 9 0 9 - 9 1 10 - 9 2 11 - 9 3 8 - 9 4 13 - 9 5 14 - 9 6 15 - 9 7 12 - 9 8 1 - 9 9 2 - 9 10 3 - 9 11 0 - 9 12 5 - 9 13 6 - 9 14 7 - 9 15 4 - 10 0 10 - 10 1 11 - 10 2 8 - 10 3 9 - 10 4 14 - 10 5 15 - 10 6 12 - 10 7 13 - 10 8 2 - 10 9 3 - 10 10 0 - 10 11 1 - 10 12 6 - 10 13 7 - 10 14 4 - 10 15 5 - 11 0 11 - 11 1 8 - 11 2 9 - 11 3 10 - 11 4 15 - 11 5 12 - 11 6 13 - 11 7 14 - 11 8 3 - 11 9 0 - 11 10 1 - 11 11 2 - 11 12 7 - 11 13 4 - 11 14 5 - 11 15 6 - 12 0 12 - 12 1 13 - 12 2 14 - 12 3 15 - 12 4 0 - 12 5 1 - 12 6 2 - 12 7 3 - 12 8 4 - 12 9 5 - 12 10 6 - 12 11 7 - 12 12 8 - 12 13 9 - 12 14 10 - 12 15 11 - 13 0 13 - 13 1 14 - 13 2 15 - 13 3 12 - 13 4 1 - 13 5 2 - 13 6 3 - 13 7 0 - 13 8 5 - 13 9 6 - 13 10 7 - 13 11 4 - 13 12 9 - 13 13 10 - 13 14 11 - 13 15 8 - 14 0 14 - 14 1 15 - 14 2 12 - 14 3 13 - 14 4 2 - 14 5 3 - 14 6 0 - 14 7 1 - 14 8 6 - 14 9 7 - 14 10 4 - 14 11 5 - 14 12 10 - 14 13 11 - 14 14 8 - 14 15 9 - 15 0 15 - 15 1 12 - 15 2 13 - 15 3 14 - 15 4 3 - 15 5 0 - 15 6 1 - 15 7 2 - 15 8 7 - 15 9 4 - 15 10 5 - 15 11 6 - 15 12 11 - 15 13 8 - 15 14 9 - 15 15 10 diff --git a/sample/FullIniUHF_U0/sek_hybrid.sh b/sample/FullIniUHF_U0/sek_hybrid.sh deleted file mode 100644 index bf38668b..00000000 --- a/sample/FullIniUHF_U0/sek_hybrid.sh +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/sh -#QSUB -queue F18acc -#QSUB -node 1 -#QSUB -mpi 24 -#QSUB -omp 1 -#QSUB -place pack -#QSUB -over false -#PBS -l walltime=23:30:00 -#PBS -N hybrid -cd ${PBS_O_WORKDIR} - -MPI="mpijob" -VMC="./vmc.out -F 5" -DEF1="xnamelist.def zinitial.def" -DEF2="xnamelist_pro.def zqp1_opt.dat" -DEFaft="xnamelist_aft.def zqp_opt.dat" -DEFene="xnamelist_ene.def zqp_opt.dat" -DEFSC1="xnamelist_aft_SC1.def zqp_opt.dat" -DEFtest="xnamelist_test.def zinitial.def" - -perl -w R_CisAjsCktAltDC.pl -perl -w New_R_SC1.pl - - -cd ./V_Def - cp ../input.txt . - sh def_VMC.sh - cp *def .. -cd .. - -date -echo "opt" -${MPI} ${VMC} ${DEF1} -date - -date -echo "pro" -${MPI} ${VMC} ${DEF2} -date - -date -echo "aft" -${MPI} ${VMC} ${DEFaft} -sh Aft.sh -date - diff --git a/sample/FullIniUHF_U0/test.dat b/sample/FullIniUHF_U0/test.dat deleted file mode 100644 index fbae1069..00000000 --- a/sample/FullIniUHF_U0/test.dat +++ /dev/null @@ -1,5203 +0,0 @@ - Read File namelist.def . - Read File 'modpara.def' for ModPara. -!! Warning: NVMCCalMode is not used for Hatree Fock Calculation. !! -!! Warning: NDataIdxStart is not used for Hatree Fock Calculation. !! -!! Warning: NDataQtySmp is not used for Hatree Fock Calculation. !! -!! Warning: NSPGaussLeg is not used for Hatree Fock Calculation. !! -!! Warning: NSPStot is not used for Hatree Fock Calculation. !! -!! Warning: NMPTrans is not used for Hatree Fock Calculation. !! -!! Warning: NSROptItrStep is not used for Hatree Fock Calculation. !! -!! Warning: NSROptItrSmp is not used for Hatree Fock Calculation. !! -!! Warning: DSROptRedCut is not used for Hatree Fock Calculation. !! -!! Warning: DSROptStaDel is not used for Hatree Fock Calculation. !! -!! Warning: DSROptStepDt is not used for Hatree Fock Calculation. !! -!! Warning: NVMCWarmUp is not used for Hatree Fock Calculation. !! -!! Warning: NVMCInterval is not used for Hatree Fock Calculation. !! -!! Warning: NVMCSample is not used for Hatree Fock Calculation. !! -!! Warning: NExUpdatePath is not used for Hatree Fock Calculation. !! -!! Warning: NSplitSize is not used for Hatree Fock Calculation. !! -!! Warning: NStore is not used for Hatree Fock Calculation. !! - Read File 'locspn.def' for LocSpin. - Read File 'trans.def' for Trans. - Read File 'gutzwilleridx.def' for Gutzwiller. - Read File 'jastrowidx.def' for Jastrow. - Read File 'orbitalidx.def' for Orbital. - Read File 'qptransidx.def' for TransSym. - Read File 'greenone.def' for OneBodyG. - Read File 'greentwo.def' for TwoBodyG. -!! Warning: gutzwilleridx.def is not used for Hatree Fock Calculation. !! -!! Warning: jastrowidx.def is not used for Hatree Fock Calculation. !! -!! Warning: qptransidx.def is not used for Hatree Fock Calculation. !! -!! Warning: greentwo.def is not used for Hatree Fock Calculation. !! -LARGE ALLOCATE FINISH ! -########Input parameters ########### -tmp_eps=0.000000 -eps_int=10 -mix=0.500000 -print=0 -#################################### - -########Start: Hartree-Fock calculation ########### -stp, rest, energy -0 0.034512136465 -24.000000000000 -1 0.017256068233 -24.000000000000 -2 0.008628034116 -24.000000000000 -3 0.004314017058 -24.000000000000 -4 0.002157008529 -24.000000000000 -5 0.001078504265 -24.000000000000 -6 0.000539252132 -24.000000000000 -7 0.000269626066 -24.000000000000 -8 0.000134813033 -24.000000000000 -9 0.000067406517 -24.000000000000 -10 0.000033703258 -24.000000000000 -11 0.000016851629 -24.000000000000 -12 0.000008425815 -24.000000000000 -13 0.000004212907 -24.000000000000 -14 0.000002106454 -24.000000000000 -15 0.000001053227 -24.000000000000 -16 0.000000526613 -24.000000000000 -17 0.000000263307 -24.000000000000 -18 0.000000131653 -24.000000000000 -19 0.000000065827 -24.000000000000 -20 0.000000032913 -24.000000000000 -21 0.000000016457 -24.000000000000 -22 0.000000008228 -24.000000000000 -23 0.000000004114 -24.000000000000 -24 0.000000002057 -24.000000000000 -25 0.000000001029 -24.000000000000 -26 0.000000000514 -24.000000000000 -27 0.000000000257 -24.000000000000 -28 0.000000000129 -24.000000000000 -29 0.000000000064 -24.000000000000 - -Hartree-Fock calculation is finished at 29 step. - -########Finish: Hartree-Fock calculation ########### - -########Start: Calculation of Physical Quantities ########### -Energy and num are outputted to zvo_result.dat. -Eigenvalues are outputted to zvo_eigen.dat. -Energy gaps are outputted to zvo_gap.dat. -Onebody Green's functions are outputted to zvo_UHF_cisajs.dat. -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.190228, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.457257, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.038740, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.188340, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.358616, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.213386, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.017291, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.069718, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.012512, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.361277, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.168359, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.187158, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.072981, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.288523, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.264310, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.451549, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.189882, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.089664, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.280501, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.099016, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.315561, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.250000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.098067, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000375, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.490207, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=0, R_SLT_up=0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=1, R_SLT_up=0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=2, R_SLT_up=0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=3, R_SLT_up=0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=4, R_SLT_up=-0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=5, R_SLT_up=0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=6, R_SLT_up=0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=7, R_SLT_up=0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=8, R_SLT_up=-0.451895, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=9, R_SLT_up=-0.374014, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=10, R_SLT_up=-0.118864, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=11, R_SLT_up=-0.196745, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=12, R_SLT_up=-0.255819, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=13, R_SLT_up=-0.177938, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=14, R_SLT_up=0.077211, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000000, R_SLT_down=-0.000000 -debug: Orbital: idx=15, R_SLT_up=-0.000670, R_SLT_down=-0.000000 -Fij for mVMC are outputted to zqp_orbital_opt.dat. -########Finish: Calculation of Physical Quantities ########### diff --git a/sample/FullIniUHF_U0/trans.def b/sample/FullIniUHF_U0/trans.def deleted file mode 100644 index 2cfcb0a2..00000000 --- a/sample/FullIniUHF_U0/trans.def +++ /dev/null @@ -1,133 +0,0 @@ -======================== -NTransfer 128 -======================== -========i_j_s_tijs====== -======================== - 1 0 0 0 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-24.000000000000 10.000000 - 29 0.000000000064 -24.000000000000 10.000000 diff --git a/sample/FullIniUHF_U0/zvo_eigen.dat b/sample/FullIniUHF_U0/zvo_eigen.dat deleted file mode 100644 index 2ea7f6c9..00000000 --- a/sample/FullIniUHF_U0/zvo_eigen.dat +++ /dev/null @@ -1,32 +0,0 @@ - 1 -4.0000000000 - 2 -4.0000000000 - 3 -2.0000000000 - 4 -2.0000000000 - 5 -2.0000000000 - 6 -2.0000000000 - 7 -2.0000000000 - 8 -2.0000000000 - 9 -2.0000000000 - 10 -2.0000000000 - 11 -0.0000000000 - 12 -0.0000000000 - 13 -0.0000000000 - 14 -0.0000000000 - 15 -0.0000000000 - 16 -0.0000000000 - 17 0.0000000000 - 18 0.0000000000 - 19 0.0000000000 - 20 0.0000000000 - 21 0.0000000000 - 22 0.0000000000 - 23 2.0000000000 - 24 2.0000000000 - 25 2.0000000000 - 26 2.0000000000 - 27 2.0000000000 - 28 2.0000000000 - 29 2.0000000000 - 30 2.0000000000 - 31 4.0000000000 - 32 4.0000000000 diff --git a/sample/FullIniUHF_U0/zvo_gap.dat b/sample/FullIniUHF_U0/zvo_gap.dat deleted file mode 100644 index f1c740c8..00000000 --- a/sample/FullIniUHF_U0/zvo_gap.dat +++ /dev/null @@ -1 +0,0 @@ - 2.0000000000 diff --git a/sample/FullIniUHF_U0/zvo_result.dat b/sample/FullIniUHF_U0/zvo_result.dat deleted file mode 100644 index c51f9e6d..00000000 --- a/sample/FullIniUHF_U0/zvo_result.dat +++ /dev/null @@ -1,2 +0,0 @@ - energy -24.0000000000 - num 10.0000000000 diff --git a/sample/IniUHF/#greenone.def# b/sample/IniUHF/#greenone.def# deleted file mode 100644 index bf149d57..00000000 --- a/sample/IniUHF/#greenone.def# +++ /dev/null @@ -1,487 +0,0 @@ -=============================== -NCisAjs 512 -=============================== -======== Green functions ====== -=============================== - 0 0 0 0 - 0 1 0 1 - 1 0 0 0 - 1 0 1 0 - 1 0 2 0 - 1 0 3 0 - 1 0 4 0 - 1 0 5 0 - 1 0 6 0 - 1 0 7 0 - 1 0 8 0 - 1 0 9 0 - 1 0 10 0 - 1 0 11 0 - 1 0 12 0 - 1 0 13 0 - 1 0 14 0 - 1 0 15 0 - 1 1 0 1 - 1 1 1 1 - 1 1 2 1 - 1 1 3 1 - 1 1 4 1 - 1 1 5 1 - 1 1 6 1 - 1 1 7 1 - 1 1 8 1 - 1 1 9 1 - 1 1 10 1 - 1 1 11 1 - 1 1 12 1 - 1 1 13 1 - 1 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a/sample/IniUHF/StdFace.def +++ /dev/null @@ -1,9 +0,0 @@ -W = 4 -L = 4 -Wsub = 2 -Lsub = 2 -model = "FermionHubbard" -lattice = "Tetragonal" -t = 1.0 -U = 4.0 -nelec = 16 diff --git a/sample/IniUHF/UHF/16_check.dat b/sample/IniUHF/UHF/16_check.dat deleted file mode 100644 index e69de29b..00000000 diff --git a/sample/IniUHF/UHF/8_check.dat b/sample/IniUHF/UHF/8_check.dat deleted file mode 100644 index e69de29b..00000000 diff --git a/sample/IniUHF/UHF/StdFace.def b/sample/IniUHF/UHF/StdFace.def deleted file mode 100644 index 225ad90f..00000000 --- a/sample/IniUHF/UHF/StdFace.def +++ /dev/null @@ -1,9 +0,0 @@ -W = 4 -L = 4 -Wsub = 2 -Lsub = 2 -model = "FermionHubbard" -lattice = "Tetragonal" -t = 1.0 -U = 4.0 -nelec = 16 diff --git a/sample/IniUHF/UHF/UHF b/sample/IniUHF/UHF/UHF deleted file mode 100755 index e33e9c7fb858187676f373bd21c08370ac180ea7..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 312895 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a/sample/IniUHF/UHF/coulombintra.def b/sample/IniUHF/UHF/coulombintra.def deleted file mode 100644 index 53ec2598..00000000 --- a/sample/IniUHF/UHF/coulombintra.def +++ /dev/null @@ -1,21 +0,0 @@ -============================================= -NCoulombIntra 16 -============================================= -================== CoulombIntra ================ -============================================= - 0 4.000000000000000 - 1 4.000000000000000 - 2 4.000000000000000 - 3 4.000000000000000 - 4 4.000000000000000 - 5 4.000000000000000 - 6 4.000000000000000 - 7 4.000000000000000 - 8 4.000000000000000 - 9 4.000000000000000 - 10 4.000000000000000 - 11 4.000000000000000 - 12 4.000000000000000 - 13 4.000000000000000 - 14 4.000000000000000 - 15 4.000000000000000 diff --git a/sample/IniUHF/UHF/greenone.def b/sample/IniUHF/UHF/greenone.def deleted file mode 100644 index 920fba4c..00000000 --- a/sample/IniUHF/UHF/greenone.def +++ /dev/null @@ -1,517 +0,0 @@ -=============================== -NCisAjs 512 -=============================== -======== Green functions ====== -=============================== - 0 0 0 0 - 0 0 1 0 - 0 0 2 0 - 0 0 3 0 - 0 0 4 0 - 0 0 5 0 - 0 0 6 0 - 0 0 7 0 - 0 0 8 0 - 0 0 9 0 - 0 0 10 0 - 0 0 11 0 - 0 0 12 0 - 0 0 13 0 - 0 0 14 0 - 0 0 15 0 - 0 1 0 1 - 0 1 1 1 - 0 1 2 1 - 0 1 3 1 - 0 1 4 1 - 0 1 5 1 - 0 1 6 1 - 0 1 7 1 - 0 1 8 1 - 0 1 9 1 - 0 1 10 1 - 0 1 11 1 - 0 1 12 1 - 0 1 13 1 - 0 1 14 1 - 0 1 15 1 - 1 0 0 0 - 1 0 1 0 - 1 0 2 0 - 1 0 3 0 - 1 0 4 0 - 1 0 5 0 - 1 0 6 0 - 1 0 7 0 - 1 0 8 0 - 1 0 9 0 - 1 0 10 0 - 1 0 11 0 - 1 0 12 0 - 1 0 13 0 - 1 0 14 0 - 1 0 15 0 - 1 1 0 1 - 1 1 1 1 - 1 1 2 1 - 1 1 3 1 - 1 1 4 1 - 1 1 5 1 - 1 1 6 1 - 1 1 7 1 - 1 1 8 1 - 1 1 9 1 - 1 1 10 1 - 1 1 11 1 - 1 1 12 1 - 1 1 13 1 - 1 1 14 1 - 1 1 15 1 - 2 0 0 0 - 2 0 1 0 - 2 0 2 0 - 2 0 3 0 - 2 0 4 0 - 2 0 5 0 - 2 0 6 0 - 2 0 7 0 - 2 0 8 0 - 2 0 9 0 - 2 0 10 0 - 2 0 11 0 - 2 0 12 0 - 2 0 13 0 - 2 0 14 0 - 2 0 15 0 - 2 1 0 1 - 2 1 1 1 - 2 1 2 1 - 2 1 3 1 - 2 1 4 1 - 2 1 5 1 - 2 1 6 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14 0 11 0 - 14 0 12 0 - 14 0 13 0 - 14 0 14 0 - 14 0 15 0 - 14 1 0 1 - 14 1 1 1 - 14 1 2 1 - 14 1 3 1 - 14 1 4 1 - 14 1 5 1 - 14 1 6 1 - 14 1 7 1 - 14 1 8 1 - 14 1 9 1 - 14 1 10 1 - 14 1 11 1 - 14 1 12 1 - 14 1 13 1 - 14 1 14 1 - 14 1 15 1 - 15 0 0 0 - 15 0 1 0 - 15 0 2 0 - 15 0 3 0 - 15 0 4 0 - 15 0 5 0 - 15 0 6 0 - 15 0 7 0 - 15 0 8 0 - 15 0 9 0 - 15 0 10 0 - 15 0 11 0 - 15 0 12 0 - 15 0 13 0 - 15 0 14 0 - 15 0 15 0 - 15 1 0 1 - 15 1 1 1 - 15 1 2 1 - 15 1 3 1 - 15 1 4 1 - 15 1 5 1 - 15 1 6 1 - 15 1 7 1 - 15 1 8 1 - 15 1 9 1 - 15 1 10 1 - 15 1 11 1 - 15 1 12 1 - 15 1 13 1 - 15 1 14 1 - 15 1 15 1 diff --git a/sample/IniUHF/UHF/greentwo.def b/sample/IniUHF/UHF/greentwo.def deleted file mode 100644 index 7aa88753..00000000 --- a/sample/IniUHF/UHF/greentwo.def +++ /dev/null @@ -1,1541 +0,0 @@ -============================================= -NCisAjsCktAltDC 1536 -============================================= -======== Green functions for Sq AND Nq ====== 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- 0 1 3 1 3 0 0 0 - 0 1 4 1 4 0 0 0 - 0 1 5 1 5 0 0 0 - 0 1 6 1 6 0 0 0 - 0 1 7 1 7 0 0 0 - 0 1 8 1 8 0 0 0 - 0 1 9 1 9 0 0 0 - 0 1 10 1 10 0 0 0 - 0 1 11 1 11 0 0 0 - 0 1 12 1 12 0 0 0 - 0 1 13 1 13 0 0 0 - 0 1 14 1 14 0 0 0 - 0 1 15 1 15 0 0 0 - 0 1 0 1 0 0 0 0 - 0 1 0 1 0 1 0 1 - 0 1 0 1 1 0 1 0 - 0 1 0 1 1 1 1 1 - 0 1 0 1 2 0 2 0 - 0 1 0 1 2 1 2 1 - 0 1 0 1 3 0 3 0 - 0 1 0 1 3 1 3 1 - 0 1 0 1 4 0 4 0 - 0 1 0 1 4 1 4 1 - 0 1 0 1 5 0 5 0 - 0 1 0 1 5 1 5 1 - 0 1 0 1 6 0 6 0 - 0 1 0 1 6 1 6 1 - 0 1 0 1 7 0 7 0 - 0 1 0 1 7 1 7 1 - 0 1 0 1 8 0 8 0 - 0 1 0 1 8 1 8 1 - 0 1 0 1 9 0 9 0 - 0 1 0 1 9 1 9 1 - 0 1 0 1 10 0 10 0 - 0 1 0 1 10 1 10 1 - 0 1 0 1 11 0 11 0 - 0 1 0 1 11 1 11 1 - 0 1 0 1 12 0 12 0 - 0 1 0 1 12 1 12 1 - 0 1 0 1 13 0 13 0 - 0 1 0 1 13 1 13 1 - 0 1 0 1 14 0 14 0 - 0 1 0 1 14 1 14 1 - 0 1 0 1 15 0 15 0 - 0 1 0 1 15 1 15 1 - 1 0 1 0 0 0 0 0 - 1 0 1 0 0 1 0 1 - 1 0 1 0 1 0 1 0 - 1 0 1 0 1 1 1 1 - 1 0 1 0 2 0 2 0 - 1 0 1 0 2 1 2 1 - 1 0 1 0 3 0 3 0 - 1 0 1 0 3 1 3 1 - 1 0 1 0 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4 0 4 0 - 2 1 2 1 4 1 4 1 - 2 1 2 1 5 0 5 0 - 2 1 2 1 5 1 5 1 - 2 1 2 1 6 0 6 0 - 2 1 2 1 6 1 6 1 - 2 1 2 1 7 0 7 0 - 2 1 2 1 7 1 7 1 - 2 1 2 1 8 0 8 0 - 2 1 2 1 8 1 8 1 - 2 1 2 1 9 0 9 0 - 2 1 2 1 9 1 9 1 - 2 1 2 1 10 0 10 0 - 2 1 2 1 10 1 10 1 - 2 1 2 1 11 0 11 0 - 2 1 2 1 11 1 11 1 - 2 1 2 1 12 0 12 0 - 2 1 2 1 12 1 12 1 - 2 1 2 1 13 0 13 0 - 2 1 2 1 13 1 13 1 - 2 1 2 1 14 0 14 0 - 2 1 2 1 14 1 14 1 - 2 1 2 1 15 0 15 0 - 2 1 2 1 15 1 15 1 - 3 0 3 0 0 0 0 0 - 3 0 3 0 0 1 0 1 - 3 0 3 0 1 0 1 0 - 3 0 3 0 1 1 1 1 - 3 0 3 0 2 0 2 0 - 3 0 3 0 2 1 2 1 - 3 0 3 0 3 0 3 0 - 3 0 3 0 3 1 3 1 - 3 0 3 0 4 0 4 0 - 3 0 3 0 4 1 4 1 - 3 0 3 0 5 0 5 0 - 3 0 3 0 5 1 5 1 - 3 0 3 0 6 0 6 0 - 3 0 3 0 6 1 6 1 - 3 0 3 0 7 0 7 0 - 3 0 3 0 7 1 7 1 - 3 0 3 0 8 0 8 0 - 3 0 3 0 8 1 8 1 - 3 0 3 0 9 0 9 0 - 3 0 3 0 9 1 9 1 - 3 0 3 0 10 0 10 0 - 3 0 3 0 10 1 10 1 - 3 0 3 0 11 0 11 0 - 3 0 3 0 11 1 11 1 - 3 0 3 0 12 0 12 0 - 3 0 3 0 12 1 12 1 - 3 0 3 0 13 0 13 0 - 3 0 3 0 13 1 13 1 - 3 0 3 0 14 0 14 0 - 3 0 3 0 14 1 14 1 - 3 0 3 0 15 0 15 0 - 3 0 3 0 15 1 15 1 - 3 0 0 0 0 1 3 1 - 3 0 1 0 1 1 3 1 - 3 0 2 0 2 1 3 1 - 3 0 3 0 3 1 3 1 - 3 0 4 0 4 1 3 1 - 3 0 5 0 5 1 3 1 - 3 0 6 0 6 1 3 1 - 3 0 7 0 7 1 3 1 - 3 0 8 0 8 1 3 1 - 3 0 9 0 9 1 3 1 - 3 0 10 0 10 1 3 1 - 3 0 11 0 11 1 3 1 - 3 0 12 0 12 1 3 1 - 3 0 13 0 13 1 3 1 - 3 0 14 0 14 1 3 1 - 3 0 15 0 15 1 3 1 - 3 1 0 1 0 0 3 0 - 3 1 1 1 1 0 3 0 - 3 1 2 1 2 0 3 0 - 3 1 3 1 3 0 3 0 - 3 1 4 1 4 0 3 0 - 3 1 5 1 5 0 3 0 - 3 1 6 1 6 0 3 0 - 3 1 7 1 7 0 3 0 - 3 1 8 1 8 0 3 0 - 3 1 9 1 9 0 3 0 - 3 1 10 1 10 0 3 0 - 3 1 11 1 11 0 3 0 - 3 1 12 1 12 0 3 0 - 3 1 13 1 13 0 3 0 - 3 1 14 1 14 0 3 0 - 3 1 15 1 15 0 3 0 - 3 1 3 1 0 0 0 0 - 3 1 3 1 0 1 0 1 - 3 1 3 1 1 0 1 0 - 3 1 3 1 1 1 1 1 - 3 1 3 1 2 0 2 0 - 3 1 3 1 2 1 2 1 - 3 1 3 1 3 0 3 0 - 3 1 3 1 3 1 3 1 - 3 1 3 1 4 0 4 0 - 3 1 3 1 4 1 4 1 - 3 1 3 1 5 0 5 0 - 3 1 3 1 5 1 5 1 - 3 1 3 1 6 0 6 0 - 3 1 3 1 6 1 6 1 - 3 1 3 1 7 0 7 0 - 3 1 3 1 7 1 7 1 - 3 1 3 1 8 0 8 0 - 3 1 3 1 8 1 8 1 - 3 1 3 1 9 0 9 0 - 3 1 3 1 9 1 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1 4 1 - 4 0 9 0 9 1 4 1 - 4 0 10 0 10 1 4 1 - 4 0 11 0 11 1 4 1 - 4 0 12 0 12 1 4 1 - 4 0 13 0 13 1 4 1 - 4 0 14 0 14 1 4 1 - 4 0 15 0 15 1 4 1 - 4 1 0 1 0 0 4 0 - 4 1 1 1 1 0 4 0 - 4 1 2 1 2 0 4 0 - 4 1 3 1 3 0 4 0 - 4 1 4 1 4 0 4 0 - 4 1 5 1 5 0 4 0 - 4 1 6 1 6 0 4 0 - 4 1 7 1 7 0 4 0 - 4 1 8 1 8 0 4 0 - 4 1 9 1 9 0 4 0 - 4 1 10 1 10 0 4 0 - 4 1 11 1 11 0 4 0 - 4 1 12 1 12 0 4 0 - 4 1 13 1 13 0 4 0 - 4 1 14 1 14 0 4 0 - 4 1 15 1 15 0 4 0 - 4 1 4 1 0 0 0 0 - 4 1 4 1 0 1 0 1 - 4 1 4 1 1 0 1 0 - 4 1 4 1 1 1 1 1 - 4 1 4 1 2 0 2 0 - 4 1 4 1 2 1 2 1 - 4 1 4 1 3 0 3 0 - 4 1 4 1 3 1 3 1 - 4 1 4 1 4 0 4 0 - 4 1 4 1 4 1 4 1 - 4 1 4 1 5 0 5 0 - 4 1 4 1 5 1 5 1 - 4 1 4 1 6 0 6 0 - 4 1 4 1 6 1 6 1 - 4 1 4 1 7 0 7 0 - 4 1 4 1 7 1 7 1 - 4 1 4 1 8 0 8 0 - 4 1 4 1 8 1 8 1 - 4 1 4 1 9 0 9 0 - 4 1 4 1 9 1 9 1 - 4 1 4 1 10 0 10 0 - 4 1 4 1 10 1 10 1 - 4 1 4 1 11 0 11 0 - 4 1 4 1 11 1 11 1 - 4 1 4 1 12 0 12 0 - 4 1 4 1 12 1 12 1 - 4 1 4 1 13 0 13 0 - 4 1 4 1 13 1 13 1 - 4 1 4 1 14 0 14 0 - 4 1 4 1 14 1 14 1 - 4 1 4 1 15 0 15 0 - 4 1 4 1 15 1 15 1 - 5 0 5 0 0 0 0 0 - 5 0 5 0 0 1 0 1 - 5 0 5 0 1 0 1 0 - 5 0 5 0 1 1 1 1 - 5 0 5 0 2 0 2 0 - 5 0 5 0 2 1 2 1 - 5 0 5 0 3 0 3 0 - 5 0 5 0 3 1 3 1 - 5 0 5 0 4 0 4 0 - 5 0 5 0 4 1 4 1 - 5 0 5 0 5 0 5 0 - 5 0 5 0 5 1 5 1 - 5 0 5 0 6 0 6 0 - 5 0 5 0 6 1 6 1 - 5 0 5 0 7 0 7 0 - 5 0 5 0 7 1 7 1 - 5 0 5 0 8 0 8 0 - 5 0 5 0 8 1 8 1 - 5 0 5 0 9 0 9 0 - 5 0 5 0 9 1 9 1 - 5 0 5 0 10 0 10 0 - 5 0 5 0 10 1 10 1 - 5 0 5 0 11 0 11 0 - 5 0 5 0 11 1 11 1 - 5 0 5 0 12 0 12 0 - 5 0 5 0 12 1 12 1 - 5 0 5 0 13 0 13 0 - 5 0 5 0 13 1 13 1 - 5 0 5 0 14 0 14 0 - 5 0 5 0 14 1 14 1 - 5 0 5 0 15 0 15 0 - 5 0 5 0 15 1 15 1 - 5 0 0 0 0 1 5 1 - 5 0 1 0 1 1 5 1 - 5 0 2 0 2 1 5 1 - 5 0 3 0 3 1 5 1 - 5 0 4 0 4 1 5 1 - 5 0 5 0 5 1 5 1 - 5 0 6 0 6 1 5 1 - 5 0 7 0 7 1 5 1 - 5 0 8 0 8 1 5 1 - 5 0 9 0 9 1 5 1 - 5 0 10 0 10 1 5 1 - 5 0 11 0 11 1 5 1 - 5 0 12 0 12 1 5 1 - 5 0 13 0 13 1 5 1 - 5 0 14 0 14 1 5 1 - 5 0 15 0 15 1 5 1 - 5 1 0 1 0 0 5 0 - 5 1 1 1 1 0 5 0 - 5 1 2 1 2 0 5 0 - 5 1 3 1 3 0 5 0 - 5 1 4 1 4 0 5 0 - 5 1 5 1 5 0 5 0 - 5 1 6 1 6 0 5 0 - 5 1 7 1 7 0 5 0 - 5 1 8 1 8 0 5 0 - 5 1 9 1 9 0 5 0 - 5 1 10 1 10 0 5 0 - 5 1 11 1 11 0 5 0 - 5 1 12 1 12 0 5 0 - 5 1 13 1 13 0 5 0 - 5 1 14 1 14 0 5 0 - 5 1 15 1 15 0 5 0 - 5 1 5 1 0 0 0 0 - 5 1 5 1 0 1 0 1 - 5 1 5 1 1 0 1 0 - 5 1 5 1 1 1 1 1 - 5 1 5 1 2 0 2 0 - 5 1 5 1 2 1 2 1 - 5 1 5 1 3 0 3 0 - 5 1 5 1 3 1 3 1 - 5 1 5 1 4 0 4 0 - 5 1 5 1 4 1 4 1 - 5 1 5 1 5 0 5 0 - 5 1 5 1 5 1 5 1 - 5 1 5 1 6 0 6 0 - 5 1 5 1 6 1 6 1 - 5 1 5 1 7 0 7 0 - 5 1 5 1 7 1 7 1 - 5 1 5 1 8 0 8 0 - 5 1 5 1 8 1 8 1 - 5 1 5 1 9 0 9 0 - 5 1 5 1 9 1 9 1 - 5 1 5 1 10 0 10 0 - 5 1 5 1 10 1 10 1 - 5 1 5 1 11 0 11 0 - 5 1 5 1 11 1 11 1 - 5 1 5 1 12 0 12 0 - 5 1 5 1 12 1 12 1 - 5 1 5 1 13 0 13 0 - 5 1 5 1 13 1 13 1 - 5 1 5 1 14 0 14 0 - 5 1 5 1 14 1 14 1 - 5 1 5 1 15 0 15 0 - 5 1 5 1 15 1 15 1 - 6 0 6 0 0 0 0 0 - 6 0 6 0 0 1 0 1 - 6 0 6 0 1 0 1 0 - 6 0 6 0 1 1 1 1 - 6 0 6 0 2 0 2 0 - 6 0 6 0 2 1 2 1 - 6 0 6 0 3 0 3 0 - 6 0 6 0 3 1 3 1 - 6 0 6 0 4 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a/sample/IniUHF/UHF/gutzwilleridx.def b/sample/IniUHF/UHF/gutzwilleridx.def deleted file mode 100644 index 190a1413..00000000 --- a/sample/IniUHF/UHF/gutzwilleridx.def +++ /dev/null @@ -1,25 +0,0 @@ -============================================= -NGutzwillerIdx 4 -ComplexType 0 -============================================= -============================================= - 0 0 - 1 1 - 2 0 - 3 1 - 4 2 - 5 3 - 6 2 - 7 3 - 8 0 - 9 1 - 10 0 - 11 1 - 12 2 - 13 3 - 14 2 - 15 3 - 0 1 - 1 1 - 2 1 - 3 1 diff --git a/sample/IniUHF/UHF/jastrowidx.def b/sample/IniUHF/UHF/jastrowidx.def deleted file mode 100644 index ab1bf2c1..00000000 --- a/sample/IniUHF/UHF/jastrowidx.def +++ /dev/null @@ -1,281 +0,0 @@ -============================================= -NJastrowIdx 36 -ComplexType 0 -============================================= -============================================= - 0 1 0 - 0 2 1 - 0 3 2 - 0 4 4 - 0 5 8 - 0 6 6 - 0 7 10 - 0 8 16 - 0 9 17 - 0 10 18 - 0 11 19 - 0 12 20 - 0 13 21 - 0 14 22 - 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@@ -1,18 +0,0 @@ --------------------- -Model_Parameters 0 --------------------- -VMC_Cal_Parameters --------------------- -CDataFileHead zvo -CParaFileHead zqp --------------------- -NVMCCalMode 0 --------------------- -NDataIdxStart 1 -NDataQtySmp 1 --------------------- -Nsite 16 -Nelectron 8 -Mix 0.1 -EPS 10 -IterationMax 10000 diff --git a/sample/IniUHF/UHF/namelist.def b/sample/IniUHF/UHF/namelist.def deleted file mode 100644 index eb25c0b4..00000000 --- a/sample/IniUHF/UHF/namelist.def +++ /dev/null @@ -1,7 +0,0 @@ - ModPara modpara.def - LocSpin locspn.def - Trans trans.def - CoulombIntra coulombintra.def - OneBodyG greenone.def - TwoBodyG greentwo.def - Orbital orbitalidx.def diff --git a/sample/IniUHF/UHF/orbitalidx.def b/sample/IniUHF/UHF/orbitalidx.def deleted file mode 100644 index 4889a943..00000000 --- a/sample/IniUHF/UHF/orbitalidx.def +++ /dev/null @@ -1,325 +0,0 @@ -============================================= -NOrbitalIdx 64 -ComplexType 0 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1 13 0 15 0 - 15 1 14 1 14 0 15 0 - 15 1 15 1 15 0 15 0 - 15 1 15 1 0 0 0 0 - 15 1 15 1 0 1 0 1 - 15 1 15 1 1 0 1 0 - 15 1 15 1 1 1 1 1 - 15 1 15 1 2 0 2 0 - 15 1 15 1 2 1 2 1 - 15 1 15 1 3 0 3 0 - 15 1 15 1 3 1 3 1 - 15 1 15 1 4 0 4 0 - 15 1 15 1 4 1 4 1 - 15 1 15 1 5 0 5 0 - 15 1 15 1 5 1 5 1 - 15 1 15 1 6 0 6 0 - 15 1 15 1 6 1 6 1 - 15 1 15 1 7 0 7 0 - 15 1 15 1 7 1 7 1 - 15 1 15 1 8 0 8 0 - 15 1 15 1 8 1 8 1 - 15 1 15 1 9 0 9 0 - 15 1 15 1 9 1 9 1 - 15 1 15 1 10 0 10 0 - 15 1 15 1 10 1 10 1 - 15 1 15 1 11 0 11 0 - 15 1 15 1 11 1 11 1 - 15 1 15 1 12 0 12 0 - 15 1 15 1 12 1 12 1 - 15 1 15 1 13 0 13 0 - 15 1 15 1 13 1 13 1 - 15 1 15 1 14 0 14 0 - 15 1 15 1 14 1 14 1 - 15 1 15 1 15 0 15 0 - 15 1 15 1 15 1 15 1 diff --git a/sample/IniUHF/gutzwilleridx.def b/sample/IniUHF/gutzwilleridx.def deleted file mode 100644 index 190a1413..00000000 --- a/sample/IniUHF/gutzwilleridx.def +++ /dev/null @@ -1,25 +0,0 @@ -============================================= -NGutzwillerIdx 4 -ComplexType 0 -============================================= -============================================= - 0 0 - 1 1 - 2 0 - 3 1 - 4 2 - 5 3 - 6 2 - 7 3 - 8 0 - 9 1 - 10 0 - 11 1 - 12 2 - 13 3 - 14 2 - 15 3 - 0 1 - 1 1 - 2 1 - 3 1 diff --git a/sample/IniUHF/hybrid.e666240 b/sample/IniUHF/hybrid.e666240 deleted file mode 100644 index 155c3a2f..00000000 --- a/sample/IniUHF/hybrid.e666240 +++ /dev/null @@ -1,2 +0,0 @@ -sh: ./touch.sh: No such file or directory -remark: FlagShift ( GJ ) is turned on. diff --git a/sample/IniUHF/hybrid.o666240 b/sample/IniUHF/hybrid.o666240 deleted file mode 100644 index fe06dd31..00000000 --- a/sample/IniUHF/hybrid.o666240 +++ /dev/null @@ -1,59 +0,0 @@ -Sun Apr 2 18:42:23 JST 2017 -opt -mpijob CMD : mpirun -f /tmp/mpiexec.params.m000900.27206 -mpijob PARAMS : -d /home/m0009/m000900/mVMC_test/2d_L4/UHF r1i0n0 24 omplace -nt 1 - "./vmc.out" "-F" "5" "namelist.def" - -SGI MPT Placement option --------------------------- -omplace -nt 1 - -Node MPI ------------- -r1i0n0 24 - -Start: Read *def files. - Read File namelist.def . - Read File 'modpara.def' for ModPara. - Read File 'locspn.def' for LocSpin. - Read File 'trans.def' for Trans. - Read File 'coulombintra.def' for CoulombIntra. - Read File 'gutzwilleridx.def' for Gutzwiller. - Read File 'jastrowidx.def' for Jastrow. - Read File 'orbitalidx.def' for Orbital. - Read File 'qptransidx.def' for TransSym. - Read File 'zqp_orbital_opt.dat' for InOrbital. - Read File 'greenone.def' for OneBodyG. - Read File 'greentwo.def' for TwoBodyG. -End : Read *def files. -Start: Read parameters from *def files. -End : Read parameters from *def files. -Start: Set memories. -End : Set memories. -Start: Initialize parameters. -End : Initialize parameters. -Start: Initialize variables for quantum projection. -End : Initialize variables for quantum projection. -Start: Optimize VMC parameters. -Progress of Optimization: 0 %. -Progress of Optimization: 5 %. -Progress of Optimization: 10 %. -Progress of Optimization: 15 %. -Progress of Optimization: 20 %. -Progress of Optimization: 25 %. -Progress of Optimization: 30 %. -Progress of Optimization: 35 %. -Progress of Optimization: 40 %. -Progress of Optimization: 45 %. -Progress of Optimization: 50 %. -Progress of Optimization: 55 %. -Progress of Optimization: 60 %. -Progress of Optimization: 65 %. -Progress of Optimization: 70 %. -Progress of Optimization: 75 %. -Progress of Optimization: 80 %. -Progress of Optimization: 85 %. -Progress of Optimization: 90 %. -Progress of Optimization: 95 %. -End : Optimize VMC parameters. -Sun Apr 2 18:44:15 JST 2017 diff --git a/sample/IniUHF/i.sh b/sample/IniUHF/i.sh deleted file mode 100644 index 440a563e..00000000 --- a/sample/IniUHF/i.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -#QSUB -queue i18cpu -#QSUB -node 1 -#QSUB -mpi 1 -#QSUB -omp 24 -#QSUB -place pack -#QSUB -over false -#PBS -l walltime=00:10:00 -#PBS -N hybrid -cd ${PBS_O_WORKDIR} - -MPI="mpijob" -VMC="./vmc.out" -DEF1="namelist.def" - -date -echo "opt" -${MPI} ${VMC} ${DEF1} > std.out -date - diff --git a/sample/IniUHF/jastrowidx.def b/sample/IniUHF/jastrowidx.def deleted file mode 100644 index ab1bf2c1..00000000 --- a/sample/IniUHF/jastrowidx.def +++ /dev/null @@ -1,281 +0,0 @@ -============================================= -NJastrowIdx 36 -ComplexType 0 -============================================= -============================================= - 0 1 0 - 0 2 1 - 0 3 2 - 0 4 4 - 0 5 8 - 0 6 6 - 0 7 10 - 0 8 16 - 0 9 17 - 0 10 18 - 0 11 19 - 0 12 20 - 0 13 21 - 0 14 22 - 0 15 23 - 1 0 0 - 1 2 2 - 1 3 3 - 1 4 5 - 1 5 9 - 1 6 7 - 1 7 11 - 1 8 17 - 1 9 24 - 1 10 19 - 1 11 25 - 1 12 26 - 1 13 27 - 1 14 28 - 1 15 29 - 2 0 1 - 2 1 2 - 2 3 0 - 2 4 6 - 2 5 10 - 2 6 4 - 2 7 8 - 2 8 18 - 2 9 19 - 2 10 16 - 2 11 17 - 2 12 22 - 2 13 23 - 2 14 20 - 2 15 21 - 3 0 2 - 3 1 3 - 3 2 0 - 3 4 7 - 3 5 11 - 3 6 5 - 3 7 9 - 3 8 19 - 3 9 25 - 3 10 17 - 3 11 24 - 3 12 28 - 3 13 29 - 3 14 26 - 3 15 27 - 4 0 4 - 4 1 5 - 4 2 6 - 4 3 7 - 4 5 12 - 4 6 13 - 4 7 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100644 index 0b3870b4..00000000 --- a/sample/IniUHF/lattice.gp +++ /dev/null @@ -1,404 +0,0 @@ -#set terminal pdf color enhanced \ -#dashed dl 1.0 size 20.0cm, 20.0cm -#set output "lattice.pdf" -set xrange [-2.000000: 6.000000] -set yrange [-2.000000: 6.000000] -set size square -unset key -unset tics -unset border -set style line 1 lc 1 lt 1 -set style line 2 lc 5 lt 1 -set style line 3 lc 0 lt 1 -set arrow from 0.000000, 0.000000 to 4.000000, 0.000000 nohead front ls 3 -set arrow from 4.000000, 0.000000 to 4.000000, 4.000000 nohead front ls 3 -set arrow from 4.000000, 4.000000 to 0.000000, 4.000000 nohead front ls 3 -set arrow from 0.000000, 4.000000 to 0.000000, 0.000000 nohead front ls 3 -set label "0" at 0.000000, 0.000000 center front -set label "3" at -1.000000, 0.000000 center front -set arrow from 0.000000, 0.000000 to -1.000000, 0.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 0.000000, 0.000000 to 1.000000, 0.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "12" at 0.000000, -1.000000 center front -set arrow from 0.000000, 0.000000 to 0.000000, -1.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 0.000000, 0.000000 to 0.000000, 1.000000 nohead ls 1 -set label "0" at 0.000000, 0.000000 center front -set label "15" at -1.000000, -1.000000 center front -set arrow from 0.000000, 0.000000 to -1.000000, -1.000000 nohead ls 2 -set label "0" at 0.000000, 0.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 0.000000, 0.000000 to 1.000000, 1.000000 nohead ls 2 -set label "0" at 0.000000, 0.000000 center front -set label "7" at -1.000000, 1.000000 center front -set arrow from 0.000000, 0.000000 to -1.000000, 1.000000 nohead ls 2 -set label "0" at 0.000000, 0.000000 center front -set label "13" at 1.000000, -1.000000 center front 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1.000000 center front -set arrow from 1.000000, 0.000000 to 2.000000, 1.000000 nohead ls 2 -set label "1" at 1.000000, 0.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 1.000000, 0.000000 to 0.000000, 1.000000 nohead ls 2 -set label "1" at 1.000000, 0.000000 center front -set label "14" at 2.000000, -1.000000 center front -set arrow from 1.000000, 0.000000 to 2.000000, -1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 2.000000, 0.000000 to 1.000000, 0.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "3" at 3.000000, 0.000000 center front -set arrow from 2.000000, 0.000000 to 3.000000, 0.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "14" at 2.000000, -1.000000 center front -set arrow from 2.000000, 0.000000 to 2.000000, -1.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 2.000000, 0.000000 to 2.000000, 1.000000 nohead ls 1 -set label "2" at 2.000000, 0.000000 center front -set label "13" at 1.000000, -1.000000 center front -set arrow from 2.000000, 0.000000 to 1.000000, -1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 2.000000, 0.000000 to 3.000000, 1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 2.000000, 0.000000 to 1.000000, 1.000000 nohead ls 2 -set label "2" at 2.000000, 0.000000 center front -set label "15" at 3.000000, -1.000000 center front -set arrow from 2.000000, 0.000000 to 3.000000, -1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 3.000000, 0.000000 to 2.000000, 0.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "0" at 4.000000, 0.000000 center front -set arrow from 3.000000, 0.000000 to 4.000000, 0.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "15" at 3.000000, -1.000000 center front -set arrow from 3.000000, 0.000000 to 3.000000, -1.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 3.000000, 0.000000 to 3.000000, 1.000000 nohead ls 1 -set label "3" at 3.000000, 0.000000 center front -set label "14" at 2.000000, -1.000000 center front -set arrow from 3.000000, 0.000000 to 2.000000, -1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "4" at 4.000000, 1.000000 center front -set arrow from 3.000000, 0.000000 to 4.000000, 1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 3.000000, 0.000000 to 2.000000, 1.000000 nohead ls 2 -set label "3" at 3.000000, 0.000000 center front -set label "12" at 4.000000, -1.000000 center front -set arrow from 3.000000, 0.000000 to 4.000000, -1.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "7" at -1.000000, 1.000000 center front -set arrow from 0.000000, 1.000000 to -1.000000, 1.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 0.000000, 1.000000 to 1.000000, 1.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "0" at 0.000000, 0.000000 center front -set arrow from 0.000000, 1.000000 to 0.000000, 0.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 0.000000, 1.000000 to 0.000000, 2.000000 nohead ls 1 -set label "4" at 0.000000, 1.000000 center front -set label "3" at -1.000000, 0.000000 center front -set arrow from 0.000000, 1.000000 to -1.000000, 0.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 0.000000, 1.000000 to 1.000000, 2.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "11" at -1.000000, 2.000000 center front -set arrow from 0.000000, 1.000000 to -1.000000, 2.000000 nohead ls 2 -set label "4" at 0.000000, 1.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 0.000000, 1.000000 to 1.000000, 0.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 1.000000, 1.000000 to 0.000000, 1.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 1.000000, 1.000000 to 2.000000, 1.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 1.000000, 1.000000 to 1.000000, 0.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 1.000000, 1.000000 to 1.000000, 2.000000 nohead ls 1 -set label "5" at 1.000000, 1.000000 center front -set label "0" at 0.000000, 0.000000 center front -set arrow from 1.000000, 1.000000 to 0.000000, 0.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 1.000000, 1.000000 to 2.000000, 2.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 1.000000, 1.000000 to 0.000000, 2.000000 nohead ls 2 -set label "5" at 1.000000, 1.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 1.000000, 1.000000 to 2.000000, 0.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 2.000000, 1.000000 to 1.000000, 1.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 2.000000, 1.000000 to 3.000000, 1.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 2.000000, 1.000000 to 2.000000, 0.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 2.000000, 1.000000 to 2.000000, 2.000000 nohead ls 1 -set label "6" at 2.000000, 1.000000 center front -set label "1" at 1.000000, 0.000000 center front -set arrow from 2.000000, 1.000000 to 1.000000, 0.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 2.000000, 1.000000 to 3.000000, 2.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 2.000000, 1.000000 to 1.000000, 2.000000 nohead ls 2 -set label "6" at 2.000000, 1.000000 center front -set label "3" at 3.000000, 0.000000 center front -set arrow from 2.000000, 1.000000 to 3.000000, 0.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 3.000000, 1.000000 to 2.000000, 1.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "4" at 4.000000, 1.000000 center front -set arrow from 3.000000, 1.000000 to 4.000000, 1.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "3" at 3.000000, 0.000000 center front -set arrow from 3.000000, 1.000000 to 3.000000, 0.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 3.000000, 1.000000 to 3.000000, 2.000000 nohead ls 1 -set label "7" at 3.000000, 1.000000 center front -set label "2" at 2.000000, 0.000000 center front -set arrow from 3.000000, 1.000000 to 2.000000, 0.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "8" at 4.000000, 2.000000 center front -set arrow from 3.000000, 1.000000 to 4.000000, 2.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 3.000000, 1.000000 to 2.000000, 2.000000 nohead ls 2 -set label "7" at 3.000000, 1.000000 center front -set label "0" at 4.000000, 0.000000 center front -set arrow from 3.000000, 1.000000 to 4.000000, 0.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "11" at -1.000000, 2.000000 center front -set arrow from 0.000000, 2.000000 to -1.000000, 2.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 0.000000, 2.000000 to 1.000000, 2.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 0.000000, 2.000000 to 0.000000, 1.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "12" at 0.000000, 3.000000 center front -set arrow from 0.000000, 2.000000 to 0.000000, 3.000000 nohead ls 1 -set label "8" at 0.000000, 2.000000 center front -set label "7" at -1.000000, 1.000000 center front -set arrow from 0.000000, 2.000000 to -1.000000, 1.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 0.000000, 2.000000 to 1.000000, 3.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "15" at -1.000000, 3.000000 center front -set arrow from 0.000000, 2.000000 to -1.000000, 3.000000 nohead ls 2 -set label "8" at 0.000000, 2.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 0.000000, 2.000000 to 1.000000, 1.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 1.000000, 2.000000 to 0.000000, 2.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 1.000000, 2.000000 to 2.000000, 2.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 1.000000, 2.000000 to 1.000000, 1.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 1.000000, 2.000000 to 1.000000, 3.000000 nohead ls 1 -set label "9" at 1.000000, 2.000000 center front -set label "4" at 0.000000, 1.000000 center front -set arrow from 1.000000, 2.000000 to 0.000000, 1.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 1.000000, 2.000000 to 2.000000, 3.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "12" at 0.000000, 3.000000 center front -set arrow from 1.000000, 2.000000 to 0.000000, 3.000000 nohead ls 2 -set label "9" at 1.000000, 2.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 1.000000, 2.000000 to 2.000000, 1.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 2.000000, 2.000000 to 1.000000, 2.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 2.000000, 2.000000 to 3.000000, 2.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 2.000000, 2.000000 to 2.000000, 1.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 2.000000, 2.000000 to 2.000000, 3.000000 nohead ls 1 -set label "10" at 2.000000, 2.000000 center front -set label "5" at 1.000000, 1.000000 center front -set arrow from 2.000000, 2.000000 to 1.000000, 1.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "15" at 3.000000, 3.000000 center front -set arrow from 2.000000, 2.000000 to 3.000000, 3.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 2.000000, 2.000000 to 1.000000, 3.000000 nohead ls 2 -set label "10" at 2.000000, 2.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 2.000000, 2.000000 to 3.000000, 1.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 3.000000, 2.000000 to 2.000000, 2.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "8" at 4.000000, 2.000000 center front -set arrow from 3.000000, 2.000000 to 4.000000, 2.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "7" at 3.000000, 1.000000 center front -set arrow from 3.000000, 2.000000 to 3.000000, 1.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "15" at 3.000000, 3.000000 center front -set arrow from 3.000000, 2.000000 to 3.000000, 3.000000 nohead ls 1 -set label "11" at 3.000000, 2.000000 center front -set label "6" at 2.000000, 1.000000 center front -set arrow from 3.000000, 2.000000 to 2.000000, 1.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "12" at 4.000000, 3.000000 center front -set arrow from 3.000000, 2.000000 to 4.000000, 3.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 3.000000, 2.000000 to 2.000000, 3.000000 nohead ls 2 -set label "11" at 3.000000, 2.000000 center front -set label "4" at 4.000000, 1.000000 center front -set arrow from 3.000000, 2.000000 to 4.000000, 1.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "15" at -1.000000, 3.000000 center front -set arrow from 0.000000, 3.000000 to -1.000000, 3.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 0.000000, 3.000000 to 1.000000, 3.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 0.000000, 3.000000 to 0.000000, 2.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "0" at 0.000000, 4.000000 center front -set arrow from 0.000000, 3.000000 to 0.000000, 4.000000 nohead ls 1 -set label "12" at 0.000000, 3.000000 center front -set label "11" at -1.000000, 2.000000 center front -set arrow from 0.000000, 3.000000 to -1.000000, 2.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "1" at 1.000000, 4.000000 center front -set arrow from 0.000000, 3.000000 to 1.000000, 4.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "3" at -1.000000, 4.000000 center front -set arrow from 0.000000, 3.000000 to -1.000000, 4.000000 nohead ls 2 -set label "12" at 0.000000, 3.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 0.000000, 3.000000 to 1.000000, 2.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "12" at 0.000000, 3.000000 center front -set arrow from 1.000000, 3.000000 to 0.000000, 3.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 1.000000, 3.000000 to 2.000000, 3.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 1.000000, 3.000000 to 1.000000, 2.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "1" at 1.000000, 4.000000 center front -set arrow from 1.000000, 3.000000 to 1.000000, 4.000000 nohead ls 1 -set label "13" at 1.000000, 3.000000 center front -set label "8" at 0.000000, 2.000000 center front -set arrow from 1.000000, 3.000000 to 0.000000, 2.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "2" at 2.000000, 4.000000 center front -set arrow from 1.000000, 3.000000 to 2.000000, 4.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "0" at 0.000000, 4.000000 center front -set arrow from 1.000000, 3.000000 to 0.000000, 4.000000 nohead ls 2 -set label "13" at 1.000000, 3.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 1.000000, 3.000000 to 2.000000, 2.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "13" at 1.000000, 3.000000 center front -set arrow from 2.000000, 3.000000 to 1.000000, 3.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "15" at 3.000000, 3.000000 center front -set arrow from 2.000000, 3.000000 to 3.000000, 3.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 2.000000, 3.000000 to 2.000000, 2.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "2" at 2.000000, 4.000000 center front -set arrow from 2.000000, 3.000000 to 2.000000, 4.000000 nohead ls 1 -set label "14" at 2.000000, 3.000000 center front -set label "9" at 1.000000, 2.000000 center front -set arrow from 2.000000, 3.000000 to 1.000000, 2.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "3" at 3.000000, 4.000000 center front -set arrow from 2.000000, 3.000000 to 3.000000, 4.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "1" at 1.000000, 4.000000 center front -set arrow from 2.000000, 3.000000 to 1.000000, 4.000000 nohead ls 2 -set label "14" at 2.000000, 3.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 2.000000, 3.000000 to 3.000000, 2.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "14" at 2.000000, 3.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 3.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "12" at 4.000000, 3.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 3.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "11" at 3.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 3.000000, 2.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "3" at 3.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 3.000000, 4.000000 nohead ls 1 -set label "15" at 3.000000, 3.000000 center front -set label "10" at 2.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 2.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "0" at 4.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 4.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "2" at 2.000000, 4.000000 center front -set arrow from 3.000000, 3.000000 to 2.000000, 4.000000 nohead ls 2 -set label "15" at 3.000000, 3.000000 center front -set label "8" at 4.000000, 2.000000 center front -set arrow from 3.000000, 3.000000 to 4.000000, 2.000000 nohead ls 2 -plot '-' w d lc 7 -0.0 0.0 -end -pause -1 diff --git a/sample/IniUHF/locspn.def b/sample/IniUHF/locspn.def deleted file mode 100644 index 1d247042..00000000 --- a/sample/IniUHF/locspn.def +++ /dev/null @@ -1,21 +0,0 @@ -================================ -NlocalSpin 0 -================================ -========i_0LocSpn_1IteElc ====== -================================ - 0 0 - 1 0 - 2 0 - 3 0 - 4 0 - 5 0 - 6 0 - 7 0 - 8 0 - 9 0 - 10 0 - 11 0 - 12 0 - 13 0 - 14 0 - 15 0 diff --git a/sample/IniUHF/modpara.def b/sample/IniUHF/modpara.def deleted file mode 100644 index a5b75cf0..00000000 --- a/sample/IniUHF/modpara.def +++ /dev/null @@ -1,30 +0,0 @@ --------------------- -Model_Parameters 0 --------------------- -VMC_Cal_Parameters --------------------- -CDataFileHead zvo -CParaFileHead zqp --------------------- -NVMCCalMode 0 --------------------- -NDataIdxStart 1 -NDataQtySmp 1 --------------------- -Nsite 16 -Nelectron 8 -NSPGaussLeg 8 -NSPStot 0 -NMPTrans 4 -NSROptItrStep 1000 -NSROptItrSmp 100 -DSROptRedCut 0.0010000000 -DSROptStaDel 0.0200000000 -DSROptStepDt 0.0200000000 -NVMCWarmUp 10 -NVMCInterval 1 -NVMCSample 200 -NExUpdatePath 0 -RndSeed 123456789 -NSplitSize 1 -NStore 1 diff --git a/sample/IniUHF/namelist.def b/sample/IniUHF/namelist.def deleted file mode 100644 index 19c1cd2e..00000000 --- a/sample/IniUHF/namelist.def +++ /dev/null @@ -1,11 +0,0 @@ - ModPara modpara.def - LocSpin locspn.def - Trans trans.def - CoulombIntra coulombintra.def - OneBodyG greenone.def - TwoBodyG greentwo.def - Gutzwiller gutzwilleridx.def - Jastrow jastrowidx.def - Orbital orbitalidx.def - InOrbital zqp_orbital_opt.dat - TransSym qptransidx.def diff --git a/sample/IniUHF/namelist1.def b/sample/IniUHF/namelist1.def deleted file mode 100644 index 7d564c1f..00000000 --- a/sample/IniUHF/namelist1.def +++ /dev/null @@ -1,10 +0,0 @@ - ModPara modpara.def - LocSpin locspn.def - Trans trans.def - CoulombIntra coulombintra.def - OneBodyG greenone.def - TwoBodyG greentwo.def - Gutzwiller gutzwilleridx.def - Jastrow jastrowidx.def - Orbital orbitalidx.def - TransSym qptransidx.def diff --git a/sample/IniUHF/orbitalidx.def b/sample/IniUHF/orbitalidx.def deleted file mode 100644 index 4889a943..00000000 --- a/sample/IniUHF/orbitalidx.def +++ /dev/null @@ -1,325 +0,0 @@ -============================================= -NOrbitalIdx 64 -ComplexType 0 -============================================= -============================================= - 0 0 0 - 0 1 1 - 0 2 2 - 0 3 3 - 0 4 4 - 0 5 5 - 0 6 6 - 0 7 7 - 0 8 8 - 0 9 9 - 0 10 10 - 0 11 11 - 0 12 12 - 0 13 13 - 0 14 14 - 0 15 15 - 1 0 16 - 1 1 17 - 1 2 18 - 1 3 19 - 1 4 20 - 1 5 21 - 1 6 22 - 1 7 23 - 1 8 24 - 1 9 25 - 1 10 26 - 1 11 27 - 1 12 28 - 1 13 29 - 1 14 30 - 1 15 31 - 2 0 2 - 2 1 3 - 2 2 0 - 2 3 1 - 2 4 6 - 2 5 7 - 2 6 4 - 2 7 5 - 2 8 10 - 2 9 11 - 2 10 8 - 2 11 9 - 2 12 14 - 2 13 15 - 2 14 12 - 2 15 13 - 3 0 18 - 3 1 19 - 3 2 16 - 3 3 17 - 3 4 22 - 3 5 23 - 3 6 20 - 3 7 21 - 3 8 26 - 3 9 27 - 3 10 24 - 3 11 25 - 3 12 30 - 3 13 31 - 3 14 28 - 3 15 29 - 4 0 32 - 4 1 33 - 4 2 34 - 4 3 35 - 4 4 36 - 4 5 37 - 4 6 38 - 4 7 39 - 4 8 40 - 4 9 41 - 4 10 42 - 4 11 43 - 4 12 44 - 4 13 45 - 4 14 46 - 4 15 47 - 5 0 48 - 5 1 49 - 5 2 50 - 5 3 51 - 5 4 52 - 5 5 53 - 5 6 54 - 5 7 55 - 5 8 56 - 5 9 57 - 5 10 58 - 5 11 59 - 5 12 60 - 5 13 61 - 5 14 62 - 5 15 63 - 6 0 34 - 6 1 35 - 6 2 32 - 6 3 33 - 6 4 38 - 6 5 39 - 6 6 36 - 6 7 37 - 6 8 42 - 6 9 43 - 6 10 40 - 6 11 41 - 6 12 46 - 6 13 47 - 6 14 44 - 6 15 45 - 7 0 50 - 7 1 51 - 7 2 48 - 7 3 49 - 7 4 54 - 7 5 55 - 7 6 52 - 7 7 53 - 7 8 58 - 7 9 59 - 7 10 56 - 7 11 57 - 7 12 62 - 7 13 63 - 7 14 60 - 7 15 61 - 8 0 8 - 8 1 9 - 8 2 10 - 8 3 11 - 8 4 12 - 8 5 13 - 8 6 14 - 8 7 15 - 8 8 0 - 8 9 1 - 8 10 2 - 8 11 3 - 8 12 4 - 8 13 5 - 8 14 6 - 8 15 7 - 9 0 24 - 9 1 25 - 9 2 26 - 9 3 27 - 9 4 28 - 9 5 29 - 9 6 30 - 9 7 31 - 9 8 16 - 9 9 17 - 9 10 18 - 9 11 19 - 9 12 20 - 9 13 21 - 9 14 22 - 9 15 23 - 10 0 10 - 10 1 11 - 10 2 8 - 10 3 9 - 10 4 14 - 10 5 15 - 10 6 12 - 10 7 13 - 10 8 2 - 10 9 3 - 10 10 0 - 10 11 1 - 10 12 6 - 10 13 7 - 10 14 4 - 10 15 5 - 11 0 26 - 11 1 27 - 11 2 24 - 11 3 25 - 11 4 30 - 11 5 31 - 11 6 28 - 11 7 29 - 11 8 18 - 11 9 19 - 11 10 16 - 11 11 17 - 11 12 22 - 11 13 23 - 11 14 20 - 11 15 21 - 12 0 40 - 12 1 41 - 12 2 42 - 12 3 43 - 12 4 44 - 12 5 45 - 12 6 46 - 12 7 47 - 12 8 32 - 12 9 33 - 12 10 34 - 12 11 35 - 12 12 36 - 12 13 37 - 12 14 38 - 12 15 39 - 13 0 56 - 13 1 57 - 13 2 58 - 13 3 59 - 13 4 60 - 13 5 61 - 13 6 62 - 13 7 63 - 13 8 48 - 13 9 49 - 13 10 50 - 13 11 51 - 13 12 52 - 13 13 53 - 13 14 54 - 13 15 55 - 14 0 42 - 14 1 43 - 14 2 40 - 14 3 41 - 14 4 46 - 14 5 47 - 14 6 44 - 14 7 45 - 14 8 34 - 14 9 35 - 14 10 32 - 14 11 33 - 14 12 38 - 14 13 39 - 14 14 36 - 14 15 37 - 15 0 58 - 15 1 59 - 15 2 56 - 15 3 57 - 15 4 62 - 15 5 63 - 15 6 60 - 15 7 61 - 15 8 50 - 15 9 51 - 15 10 48 - 15 11 49 - 15 12 54 - 15 13 55 - 15 14 52 - 15 15 53 - 0 1 - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - 32 1 - 33 1 - 34 1 - 35 1 - 36 1 - 37 1 - 38 1 - 39 1 - 40 1 - 41 1 - 42 1 - 43 1 - 44 1 - 45 1 - 46 1 - 47 1 - 48 1 - 49 1 - 50 1 - 51 1 - 52 1 - 53 1 - 54 1 - 55 1 - 56 1 - 57 1 - 58 1 - 59 1 - 60 1 - 61 1 - 62 1 - 63 1 diff --git a/sample/IniUHF/output/zqp_gutzwiller_opt.dat b/sample/IniUHF/output/zqp_gutzwiller_opt.dat deleted file mode 100644 index 4a4534eb..00000000 --- a/sample/IniUHF/output/zqp_gutzwiller_opt.dat +++ /dev/null @@ -1,9 +0,0 @@ -====================== -NGutzwillerIdx 4 -====================== -====================== -====================== -0 0.000000000000000000e+00 0.000000000000000000e+00 -1 0.000000000000000000e+00 0.000000000000000000e+00 -2 0.000000000000000000e+00 0.000000000000000000e+00 -3 0.000000000000000000e+00 0.000000000000000000e+00 diff --git a/sample/IniUHF/output/zqp_jastrow_opt.dat b/sample/IniUHF/output/zqp_jastrow_opt.dat deleted file mode 100644 index 4c7c20f0..00000000 --- a/sample/IniUHF/output/zqp_jastrow_opt.dat +++ /dev/null @@ -1,41 +0,0 @@ -====================== -NJastrowIdx 36 -====================== -====================== -====================== -0 0.000000000000000000e+00 0.000000000000000000e+00 -1 0.000000000000000000e+00 0.000000000000000000e+00 -2 0.000000000000000000e+00 0.000000000000000000e+00 -3 0.000000000000000000e+00 0.000000000000000000e+00 -4 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0.000000000000000000e+00 0.0 4.504986008718011581e-01 0.000000000000000000e+00 0.0 4.308232284217603514e-01 0.000000000000000000e+00 0.0 -4.184203716257091088e-01 0.000000000000000000e+00 0.0 6.709897126032421388e-01 0.000000000000000000e+00 0.0 8.216745211440758256e-02 0.000000000000000000e+00 0.0 5.263096347768150274e-01 0.000000000000000000e+00 0.0 1.455952832474015857e+00 0.000000000000000000e+00 0.0 6.487847083527938929e-01 0.000000000000000000e+00 0.0 4.249554445283738047e-01 0.000000000000000000e+00 0.0 1.412243110000888369e-01 0.000000000000000000e+00 0.0 -4.368708580388805385e-01 0.000000000000000000e+00 0.0 diff --git a/sample/IniUHF/qptransidx.def b/sample/IniUHF/qptransidx.def deleted file mode 100644 index 8881f52f..00000000 --- a/sample/IniUHF/qptransidx.def +++ /dev/null @@ -1,73 +0,0 @@ -============================================= -NQPTrans 4 -============================================= -======== TrIdx_TrWeight_and_TrIdx_i_xi ====== -============================================= -0 1.00000 -1 1.00000 -2 1.00000 -3 1.00000 - 0 0 0 - 0 1 1 - 0 2 2 - 0 3 3 - 0 4 4 - 0 5 5 - 0 6 6 - 0 7 7 - 0 8 8 - 0 9 9 - 0 10 10 - 0 11 11 - 0 12 12 - 0 13 13 - 0 14 14 - 0 15 15 - 1 0 1 - 1 1 2 - 1 2 3 - 1 3 0 - 1 4 5 - 1 5 6 - 1 6 7 - 1 7 4 - 1 8 9 - 1 9 10 - 1 10 11 - 1 11 8 - 1 12 13 - 1 13 14 - 1 14 15 - 1 15 12 - 2 0 4 - 2 1 5 - 2 2 6 - 2 3 7 - 2 4 8 - 2 5 9 - 2 6 10 - 2 7 11 - 2 8 12 - 2 9 13 - 2 10 14 - 2 11 15 - 2 12 0 - 2 13 1 - 2 14 2 - 2 15 3 - 3 0 5 - 3 1 6 - 3 2 7 - 3 3 4 - 3 4 9 - 3 5 10 - 3 6 11 - 3 7 8 - 3 8 13 - 3 9 14 - 3 10 15 - 3 11 12 - 3 12 1 - 3 13 2 - 3 14 3 - 3 15 0 diff --git a/sample/IniUHF/sek_hybrid.sh b/sample/IniUHF/sek_hybrid.sh deleted file mode 100644 index bf38668b..00000000 --- a/sample/IniUHF/sek_hybrid.sh +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/sh -#QSUB -queue F18acc -#QSUB -node 1 -#QSUB -mpi 24 -#QSUB -omp 1 -#QSUB -place pack -#QSUB -over false -#PBS -l walltime=23:30:00 -#PBS -N hybrid -cd ${PBS_O_WORKDIR} - -MPI="mpijob" -VMC="./vmc.out -F 5" -DEF1="xnamelist.def zinitial.def" -DEF2="xnamelist_pro.def zqp1_opt.dat" -DEFaft="xnamelist_aft.def zqp_opt.dat" -DEFene="xnamelist_ene.def zqp_opt.dat" -DEFSC1="xnamelist_aft_SC1.def zqp_opt.dat" -DEFtest="xnamelist_test.def zinitial.def" - -perl -w R_CisAjsCktAltDC.pl -perl -w New_R_SC1.pl - - -cd ./V_Def - cp ../input.txt . - sh def_VMC.sh - cp *def .. -cd .. - -date -echo "opt" -${MPI} ${VMC} ${DEF1} -date - -date -echo "pro" -${MPI} ${VMC} ${DEF2} -date - -date -echo "aft" -${MPI} ${VMC} ${DEFaft} -sh Aft.sh -date - diff --git a/sample/IniUHF/trans.def b/sample/IniUHF/trans.def deleted file mode 100644 index 2cfcb0a2..00000000 --- a/sample/IniUHF/trans.def +++ /dev/null @@ -1,133 +0,0 @@ -======================== -NTransfer 128 -======================== -========i_j_s_tijs====== -======================== - 1 0 0 0 1.000000000000000 0.000000000000000 - 0 0 1 0 1.000000000000000 -0.000000000000000 - 1 1 0 1 1.000000000000000 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a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat new file mode 100644 index 00000000..f8e6ab2c --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat @@ -0,0 +1,16 @@ + 1 -4.1555005515 + 2 -4.1555005409 + 3 -0.2952526774 + 4 -0.2952526750 + 5 -0.2952526519 + 6 -0.2952526495 + 7 2.8738628903 + 8 2.8738628909 + 9 4.1555005429 + 10 4.1555005494 + 11 4.2952526488 + 12 4.2952526522 + 13 4.2952526747 + 14 4.2952526782 + 15 5.1261371073 + 16 5.1261371115 diff --git a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat new file mode 100644 index 00000000..ce815fff --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat @@ -0,0 +1 @@ + 1.2816376520 diff --git a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat new file mode 100644 index 00000000..44ee792e --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat @@ -0,0 +1,2 @@ + energy -9.2079163867 + num 8.0000000000 From 005bfb2fe155c8900426736db80c800cacb7c46a Mon Sep 17 00:00:00 2001 From: k-yoshimi Date: Thu, 8 Jun 2017 15:43:24 +0900 Subject: [PATCH 14/17] add def files for UHF --- .../Standard/Hubbard/square/UHF/initial.def | 134 ++++++++++++++++++ 1 file changed, 134 insertions(+) create mode 100644 sample/Standard/Hubbard/square/UHF/initial.def diff --git a/sample/Standard/Hubbard/square/UHF/initial.def b/sample/Standard/Hubbard/square/UHF/initial.def new file mode 100644 index 00000000..42f8f98a --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/initial.def @@ -0,0 +1,134 @@ +=============================== +NCisAjs 128 +=============================== +======== Green functions ====== +=============================== +0 0 0 0 4.909999999999999920e-01 0.000000000000000000e+00 +0 0 1 0 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+7 0 6 0 6.353322401944416775e-02 0.000000000000000000e+00 +7 0 7 0 5.320000000000000284e-01 0.000000000000000000e+00 +7 1 0 1 2.093310577210207024e-02 0.000000000000000000e+00 +7 1 1 1 -6.764107633013442811e-02 0.000000000000000000e+00 +7 1 2 1 8.509292583396613739e-05 0.000000000000000000e+00 +7 1 3 1 3.653408232410747525e-01 0.000000000000000000e+00 +7 1 4 1 5.898984032185780602e-02 0.000000000000000000e+00 +7 1 5 1 -4.982196570032773088e-03 0.000000000000000000e+00 +7 1 6 1 9.421538651860247859e-02 0.000000000000000000e+00 +7 1 7 1 4.979999999999999982e-01 0.000000000000000000e+00 + From 54ed0533cf0d6d6784ef571bd2471b9826af98b2 Mon Sep 17 00:00:00 2001 From: k-yoshimi Date: Thu, 8 Jun 2017 15:44:30 +0900 Subject: [PATCH 15/17] add def files for UHF --- .../Hubbard/square/UHF/coulombintra.def | 13 ++ sample/Standard/Hubbard/square/UHF/locspn.def | 13 ++ .../Standard/Hubbard/square/UHF/modpara.def | 12 ++ .../Standard/Hubbard/square/UHF/namelist.def | 6 + .../Hubbard/square/UHF/orbitalidx.def | 101 +++++++++++++ sample/Standard/Hubbard/square/UHF/trans.def | 53 +++++++ .../Hubbard/triangular/UHF/coulombintra.def | 13 ++ .../Hubbard/triangular/UHF/locspn.def | 13 ++ .../Hubbard/triangular/UHF/modpara.def | 12 ++ .../Hubbard/triangular/UHF/namelist.def | 6 + .../Hubbard/triangular/UHF/orbitalidx.def | 133 ++++++++++++++++++ .../Standard/Hubbard/triangular/UHF/trans.def | 85 +++++++++++ 12 files changed, 460 insertions(+) create mode 100644 sample/Standard/Hubbard/square/UHF/coulombintra.def create mode 100644 sample/Standard/Hubbard/square/UHF/locspn.def create mode 100644 sample/Standard/Hubbard/square/UHF/modpara.def create mode 100644 sample/Standard/Hubbard/square/UHF/namelist.def create mode 100644 sample/Standard/Hubbard/square/UHF/orbitalidx.def create mode 100644 sample/Standard/Hubbard/square/UHF/trans.def create mode 100644 sample/Standard/Hubbard/triangular/UHF/coulombintra.def create mode 100644 sample/Standard/Hubbard/triangular/UHF/locspn.def create mode 100644 sample/Standard/Hubbard/triangular/UHF/modpara.def create mode 100644 sample/Standard/Hubbard/triangular/UHF/namelist.def create mode 100644 sample/Standard/Hubbard/triangular/UHF/orbitalidx.def create mode 100644 sample/Standard/Hubbard/triangular/UHF/trans.def diff --git a/sample/Standard/Hubbard/square/UHF/coulombintra.def b/sample/Standard/Hubbard/square/UHF/coulombintra.def new file mode 100644 index 00000000..47d82e7a --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/coulombintra.def @@ -0,0 +1,13 @@ +============================================= +NCoulombIntra 8 +============================================= +================== CoulombIntra ================ +============================================= + 0 4.000000000000000 + 1 4.000000000000000 + 2 4.000000000000000 + 3 4.000000000000000 + 4 4.000000000000000 + 5 4.000000000000000 + 6 4.000000000000000 + 7 4.000000000000000 diff --git a/sample/Standard/Hubbard/square/UHF/locspn.def b/sample/Standard/Hubbard/square/UHF/locspn.def new file mode 100644 index 00000000..a33a7560 --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/locspn.def @@ -0,0 +1,13 @@ +================================ +NlocalSpin 0 +================================ +========i_0LocSpn_1IteElc ====== +================================ + 0 0 + 1 0 + 2 0 + 3 0 + 4 0 + 5 0 + 6 0 + 7 0 diff --git a/sample/Standard/Hubbard/square/UHF/modpara.def b/sample/Standard/Hubbard/square/UHF/modpara.def new file mode 100644 index 00000000..da4f17a9 --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/modpara.def @@ -0,0 +1,12 @@ +-------------------- +Model_Parameters 0 +-------------------- +VMC_Cal_Parameters +-------------------- +CDataFileHead zvo +CParaFileHead zqp +-------------------- +Nsite 8 +Ncond 8 +2Sz 0 +RndSeed 123456789 diff --git a/sample/Standard/Hubbard/square/UHF/namelist.def b/sample/Standard/Hubbard/square/UHF/namelist.def new file mode 100644 index 00000000..af48420c --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/namelist.def @@ -0,0 +1,6 @@ + ModPara modpara.def + LocSpin locspn.def + Trans trans.def + CoulombIntra coulombintra.def + Orbital orbitalidx.def + Initial initial.def diff --git a/sample/Standard/Hubbard/square/UHF/orbitalidx.def b/sample/Standard/Hubbard/square/UHF/orbitalidx.def new file mode 100644 index 00000000..8a7c4190 --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/orbitalidx.def @@ -0,0 +1,101 @@ +============================================= +NOrbitalIdx 32 +ComplexType 0 +============================================= +============================================= + 0 0 0 + 0 1 1 + 0 2 2 + 0 3 3 + 0 4 4 + 0 5 5 + 0 6 6 + 0 7 7 + 1 0 8 + 1 1 9 + 1 2 10 + 1 3 11 + 1 4 12 + 1 5 13 + 1 6 14 + 1 7 15 + 2 0 2 + 2 1 3 + 2 2 0 + 2 3 1 + 2 4 6 + 2 5 7 + 2 6 4 + 2 7 5 + 3 0 10 + 3 1 11 + 3 2 8 + 3 3 9 + 3 4 14 + 3 5 15 + 3 6 12 + 3 7 13 + 4 0 16 + 4 1 17 + 4 2 18 + 4 3 19 + 4 4 20 + 4 5 21 + 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1 1.000000000000000 -0.000000000000000 diff --git a/sample/Standard/Hubbard/triangular/UHF/coulombintra.def b/sample/Standard/Hubbard/triangular/UHF/coulombintra.def new file mode 100644 index 00000000..47d82e7a --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/coulombintra.def @@ -0,0 +1,13 @@ +============================================= +NCoulombIntra 8 +============================================= +================== CoulombIntra ================ +============================================= + 0 4.000000000000000 + 1 4.000000000000000 + 2 4.000000000000000 + 3 4.000000000000000 + 4 4.000000000000000 + 5 4.000000000000000 + 6 4.000000000000000 + 7 4.000000000000000 diff --git a/sample/Standard/Hubbard/triangular/UHF/locspn.def b/sample/Standard/Hubbard/triangular/UHF/locspn.def new file mode 100644 index 00000000..a33a7560 --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/locspn.def @@ -0,0 +1,13 @@ +================================ +NlocalSpin 0 +================================ +========i_0LocSpn_1IteElc ====== +================================ + 0 0 + 1 0 + 2 0 + 3 0 + 4 0 + 5 0 + 6 0 + 7 0 diff --git a/sample/Standard/Hubbard/triangular/UHF/modpara.def b/sample/Standard/Hubbard/triangular/UHF/modpara.def new file mode 100644 index 00000000..da4f17a9 --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/modpara.def @@ -0,0 +1,12 @@ +-------------------- +Model_Parameters 0 +-------------------- +VMC_Cal_Parameters +-------------------- +CDataFileHead zvo +CParaFileHead zqp +-------------------- +Nsite 8 +Ncond 8 +2Sz 0 +RndSeed 123456789 diff --git a/sample/Standard/Hubbard/triangular/UHF/namelist.def b/sample/Standard/Hubbard/triangular/UHF/namelist.def new file mode 100644 index 00000000..af48420c --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/namelist.def @@ -0,0 +1,6 @@ + ModPara modpara.def + LocSpin locspn.def + Trans trans.def + CoulombIntra coulombintra.def + Orbital orbitalidx.def + Initial initial.def diff --git a/sample/Standard/Hubbard/triangular/UHF/orbitalidx.def b/sample/Standard/Hubbard/triangular/UHF/orbitalidx.def new file mode 100644 index 00000000..b6096e7d --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/orbitalidx.def @@ -0,0 +1,133 @@ +============================================= +NOrbitalIdx 64 +ComplexType 0 +============================================= +============================================= + 0 0 0 + 0 1 1 + 0 2 2 + 0 3 3 + 0 4 4 + 0 5 5 + 0 6 6 + 0 7 7 + 1 0 8 + 1 1 9 + 1 2 10 + 1 3 11 + 1 4 12 + 1 5 13 + 1 6 14 + 1 7 15 + 2 0 16 + 2 1 17 + 2 2 18 + 2 3 19 + 2 4 20 + 2 5 21 + 2 6 22 + 2 7 23 + 3 0 24 + 3 1 25 + 3 2 26 + 3 3 27 + 3 4 28 + 3 5 29 + 3 6 30 + 3 7 31 + 4 0 32 + 4 1 33 + 4 2 34 + 4 3 35 + 4 4 36 + 4 5 37 + 4 6 38 + 4 7 39 + 5 0 40 + 5 1 41 + 5 2 42 + 5 3 43 + 5 4 44 + 5 5 45 + 5 6 46 + 5 7 47 + 6 0 48 + 6 1 49 + 6 2 50 + 6 3 51 + 6 4 52 + 6 5 53 + 6 6 54 + 6 7 55 + 7 0 56 + 7 1 57 + 7 2 58 + 7 3 59 + 7 4 60 + 7 5 61 + 7 6 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1.000000000000000 -0.000000000000000 + 5 0 4 0 1.000000000000000 0.000000000000000 + 4 0 5 0 1.000000000000000 0.000000000000000 + 5 1 4 1 1.000000000000000 0.000000000000000 + 4 1 5 1 1.000000000000000 0.000000000000000 + 1 0 4 0 1.000000000000000 0.000000000000000 + 4 0 1 0 1.000000000000000 -0.000000000000000 + 1 1 4 1 1.000000000000000 0.000000000000000 + 4 1 1 1 1.000000000000000 -0.000000000000000 + 7 0 4 0 1.000000000000000 0.000000000000000 + 4 0 7 0 1.000000000000000 0.000000000000000 + 7 1 4 1 1.000000000000000 0.000000000000000 + 4 1 7 1 1.000000000000000 0.000000000000000 + 6 0 5 0 1.000000000000000 0.000000000000000 + 5 0 6 0 1.000000000000000 0.000000000000000 + 6 1 5 1 1.000000000000000 0.000000000000000 + 5 1 6 1 1.000000000000000 0.000000000000000 + 2 0 5 0 1.000000000000000 0.000000000000000 + 5 0 2 0 1.000000000000000 -0.000000000000000 + 2 1 5 1 1.000000000000000 0.000000000000000 + 5 1 2 1 1.000000000000000 -0.000000000000000 + 7 0 6 0 1.000000000000000 0.000000000000000 + 6 0 7 0 1.000000000000000 0.000000000000000 + 7 1 6 1 1.000000000000000 0.000000000000000 + 6 1 7 1 1.000000000000000 0.000000000000000 + 3 0 6 0 1.000000000000000 0.000000000000000 + 6 0 3 0 1.000000000000000 -0.000000000000000 + 3 1 6 1 1.000000000000000 0.000000000000000 + 6 1 3 1 1.000000000000000 -0.000000000000000 + 0 0 7 0 1.000000000000000 0.000000000000000 + 7 0 0 0 1.000000000000000 -0.000000000000000 + 0 1 7 1 1.000000000000000 0.000000000000000 + 7 1 0 1 1.000000000000000 -0.000000000000000 From 429d35b466662f44f9a244f76dbb59d43f0464f7 Mon Sep 17 00:00:00 2001 From: Kazuyoshi Yoshimi Date: Thu, 8 Jun 2017 15:49:25 +0900 Subject: [PATCH 16/17] update samples for UHF --- .../Hubbard/triangular/UHF/initial.def | 134 +++++++++++++ .../UHF/reference/zqp_APOrbital_opt.dat | 128 ++++++------ .../triangular/UHF/reference/zvo_check.dat | 188 +++++++----------- .../triangular/UHF/reference/zvo_eigen.dat | 32 +-- .../triangular/UHF/reference/zvo_gap.dat | 2 +- .../triangular/UHF/reference/zvo_result.dat | 2 +- 6 files changed, 291 insertions(+), 195 deletions(-) create mode 100644 sample/Standard/Hubbard/triangular/UHF/initial.def diff --git a/sample/Standard/Hubbard/triangular/UHF/initial.def b/sample/Standard/Hubbard/triangular/UHF/initial.def new file mode 100644 index 00000000..433a5b24 --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/initial.def @@ -0,0 +1,134 @@ +=============================== +NCisAjs 128 +=============================== +======== Green functions ====== +=============================== +0 0 0 0 5.280000000000000249e-01 0.000000000000000000e+00 +0 0 1 0 3.380915249224013958e-02 0.000000000000000000e+00 +0 0 2 0 -1.296908836763274731e-02 0.000000000000000000e+00 +0 0 3 0 1.953171369370040530e-02 0.000000000000000000e+00 +0 0 4 0 3.735995158675797789e-01 0.000000000000000000e+00 +0 0 5 0 1.054009026767924184e-02 0.000000000000000000e+00 +0 0 6 0 -3.025787347150941248e-02 0.000000000000000000e+00 +0 0 7 0 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-9.207916364513 8.000000 + 60 0.000000001992 -9.207916370693 8.000000 + 61 0.000000001581 -9.207916375149 8.000000 + 62 0.000000001256 -9.207916378363 8.000000 + 63 0.000000000997 -9.207916380680 8.000000 + 64 0.000000000792 -9.207916382351 8.000000 + 65 0.000000000629 -9.207916383557 8.000000 + 66 0.000000000499 -9.207916384426 8.000000 + 67 0.000000000397 -9.207916385053 8.000000 + 68 0.000000000315 -9.207916385505 8.000000 + 69 0.000000000250 -9.207916385831 8.000000 + 70 0.000000000199 -9.207916386066 8.000000 + 71 0.000000000158 -9.207916386235 8.000000 + 72 0.000000000125 -9.207916386357 8.000000 + 73 0.000000000100 -9.207916386446 8.000000 diff --git a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat index f8e6ab2c..784b10f2 100644 --- a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat +++ b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_eigen.dat @@ -1,16 +1,16 @@ - 1 -4.1555005515 - 2 -4.1555005409 - 3 -0.2952526774 - 4 -0.2952526750 - 5 -0.2952526519 - 6 -0.2952526495 - 7 2.8738628903 - 8 2.8738628909 - 9 4.1555005429 - 10 4.1555005494 - 11 4.2952526488 - 12 4.2952526522 - 13 4.2952526747 - 14 4.2952526782 - 15 5.1261371073 - 16 5.1261371115 + 1 -4.1555005461 + 2 -4.1555005461 + 3 -0.2952526680 + 4 -0.2952526680 + 5 -0.2952526589 + 6 -0.2952526589 + 7 2.8738628907 + 8 2.8738628907 + 9 4.1555005461 + 10 4.1555005461 + 11 4.2952526479 + 12 4.2952526479 + 13 4.2952526790 + 14 4.2952526790 + 15 5.1261371093 + 16 5.1261371093 diff --git a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat index ce815fff..f6300734 100644 --- a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat +++ b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_gap.dat @@ -1 +1 @@ - 1.2816376520 + 1.2816376554 diff --git a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat index 44ee792e..d3704d0e 100644 --- a/sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat +++ b/sample/Standard/Hubbard/triangular/UHF/reference/zvo_result.dat @@ -1,2 +1,2 @@ - energy -9.2079163867 + energy -9.2079163864 num 8.0000000000 From d453c72787befc55c21303ae5c91a4c1c218bada Mon Sep 17 00:00:00 2001 From: mitsuaki1987 Date: Thu, 8 Jun 2017 17:10:06 +0900 Subject: [PATCH 17/17] #162 Update version --- src/mVMC/include/version.h | 2 +- src/mVMC/include/version.h~FreeSz | 45 ------------------------------- 2 files changed, 1 insertion(+), 46 deletions(-) delete mode 100644 src/mVMC/include/version.h~FreeSz diff --git a/src/mVMC/include/version.h b/src/mVMC/include/version.h index 12dee975..b250281a 100644 --- a/src/mVMC/include/version.h +++ b/src/mVMC/include/version.h @@ -29,7 +29,7 @@ along with this program. If not, see http://www.gnu.org/licenses/. /* ..- */ #define VERSION_MAJOR 1 #define VERSION_MINOR 0 -#define VERSION_PATCH 0 +#define VERSION_PATCH 1 #define VERSION_PRERELEASE "" /* "alpha", "beta.1", etc. */ diff --git a/src/mVMC/include/version.h~FreeSz b/src/mVMC/include/version.h~FreeSz deleted file mode 100644 index 1c72922e..00000000 --- a/src/mVMC/include/version.h~FreeSz +++ /dev/null @@ -1,45 +0,0 @@ -/* -mVMC - A numerical solver package for a wide range of quantum lattice models based on many-variable Variational Monte Carlo method -Copyright (C) 2016 Takahiro Misawa, Satoshi Morita, Takahiro Ohgoe, Kota Ido, Mitsuaki Kawamura, Takeo Kato, Masatoshi Imada. - -his program is developed based on the mVMC-mini program -(https://github.com/fiber-miniapp/mVMC-mini) -which follows "The BSD 3-Clause License". - -This program is free software: you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see http://www.gnu.org/licenses/. -*/ -#ifndef _INCLUDE_VERSION -#define _INCLUDE_VERSION - -#include -#include - -/* Semantic Versioning http://semver.org */ -/* ..- */ -#define VERSION_MAJOR 0 -#define VERSION_MINOR 0 -#define VERSION_PATCH 2 -#define VERSION_PRERELEASE "" /* "alpha", "beta.1", etc. */ - - -void printVersion() { - printf("mVMC version %d.%d.%d",VERSION_MAJOR,VERSION_MINOR,VERSION_PATCH); - if(strlen(VERSION_PRERELEASE)>0) { - printf("-%s",VERSION_PRERELEASE); - } - printf("\n"); - return; -}; - -#endif /* _INCLUDE_VERSIN */