forked from abacusmodeling/abacus-develop
-
Notifications
You must be signed in to change notification settings - Fork 136
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Refactor: make get_S a new esolver (#5515)
* Refactor: make get_S a new esolver * add head files * add esolver_gets
- Loading branch information
Showing
10 changed files
with
273 additions
and
191 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,175 @@ | ||
| #include "esolver_gets.h" | ||
|
|
||
| #include "module_base/timer.h" | ||
| #include "module_cell/module_neighbor/sltk_atom_arrange.h" | ||
| #include "module_elecstate/elecstate_lcao.h" | ||
| #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" | ||
| #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" | ||
| #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" | ||
| #include "module_io/print_info.h" | ||
| #include "module_io/write_HS_R.h" | ||
|
|
||
| namespace ModuleESolver | ||
| { | ||
|
|
||
| template <typename TK, typename TR> | ||
| ESolver_GetS<TK, TR>::ESolver_GetS() | ||
| { | ||
| this->classname = "ESolver_GetS"; | ||
| this->basisname = "LCAO"; | ||
| } | ||
|
|
||
| template <typename TK, typename TR> | ||
| ESolver_GetS<TK, TR>::~ESolver_GetS() | ||
| { | ||
| } | ||
|
|
||
| template <typename TK, typename TR> | ||
| void ESolver_GetS<TK, TR>::before_all_runners(const Input_para& inp, UnitCell& ucell) | ||
| { | ||
| ModuleBase::TITLE("ESolver_GetS", "before_all_runners"); | ||
| ModuleBase::timer::tick("ESolver_GetS", "before_all_runners"); | ||
|
|
||
| // 1.1) read pseudopotentials | ||
| ucell.read_pseudo(GlobalV::ofs_running); | ||
|
|
||
| // 1.2) symmetrize things | ||
| if (ModuleSymmetry::Symmetry::symm_flag == 1) | ||
| { | ||
| ucell.symm.analy_sys(ucell.lat, ucell.st, ucell.atoms, GlobalV::ofs_running); | ||
| ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY"); | ||
| } | ||
|
|
||
| // 1.3) Setup k-points according to symmetry. | ||
| this->kv.set(ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running); | ||
| ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS"); | ||
|
|
||
| ModuleIO::setup_parameters(ucell, this->kv); | ||
|
|
||
| // 2) init ElecState | ||
| // autoset nbands in ElecState, it should before basis_init (for Psi 2d division) | ||
| if (this->pelec == nullptr) | ||
| { | ||
| // TK stands for double and complex<double>? | ||
| this->pelec = new elecstate::ElecStateLCAO<TK>(&(this->chr), // use which parameter? | ||
| &(this->kv), | ||
| this->kv.get_nks(), | ||
| &(this->GG), // mohan add 2024-04-01 | ||
| &(this->GK), // mohan add 2024-04-01 | ||
| this->pw_rho, | ||
| this->pw_big); | ||
| } | ||
|
|
||
| // 3) init LCAO basis | ||
| // reading the localized orbitals/projectors | ||
| // construct the interpolation tables. | ||
| LCAO_domain::init_basis_lcao(this->pv, | ||
| inp.onsite_radius, | ||
| inp.lcao_ecut, | ||
| inp.lcao_dk, | ||
| inp.lcao_dr, | ||
| inp.lcao_rmax, | ||
| ucell, | ||
| two_center_bundle_, | ||
| orb_); | ||
|
|
||
| // 4) initialize the density matrix | ||
| // DensityMatrix is allocated here, DMK is also initialized here | ||
| // DMR is not initialized here, it will be constructed in each before_scf | ||
| dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), inp.nspin); | ||
|
|
||
| ModuleBase::timer::tick("ESolver_GetS", "before_all_runners"); | ||
| } | ||
|
|
||
| template <> | ||
| void ESolver_GetS<double, double>::runner(const int istep, UnitCell& ucell) | ||
| { | ||
| ModuleBase::TITLE("ESolver_GetS", "runner"); | ||
| ModuleBase::WARNING_QUIT("ESolver_GetS<double, double>::runner", "not implemented"); | ||
| } | ||
|
|
||
| template <> | ||
| void ESolver_GetS<std::complex<double>, std::complex<double>>::runner(const int istep, UnitCell& ucell) | ||
| { | ||
| ModuleBase::TITLE("ESolver_GetS", "runner"); | ||
| ModuleBase::timer::tick("ESolver_GetS", "runner"); | ||
|
|
||
| // (1) Find adjacent atoms for each atom. | ||
| double search_radius = -1.0; | ||
| search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running, | ||
| PARAM.inp.out_level, | ||
| orb_.get_rcutmax_Phi(), | ||
| ucell.infoNL.get_rcutmax_Beta(), | ||
| PARAM.globalv.gamma_only_local); | ||
|
|
||
| atom_arrange::search(PARAM.inp.search_pbc, | ||
| GlobalV::ofs_running, | ||
| GlobalC::GridD, | ||
| ucell, | ||
| search_radius, | ||
| PARAM.inp.test_atom_input); | ||
|
|
||
| this->RA.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs()); | ||
|
|
||
| if (this->p_hamilt == nullptr) | ||
| { | ||
| this->p_hamilt | ||
| = new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(&this->pv, | ||
| this->kv, | ||
| *(two_center_bundle_.overlap_orb), | ||
| orb_.cutoffs()); | ||
| dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>*>(this->p_hamilt->ops) | ||
| ->contributeHR(); | ||
| } | ||
|
|
||
| const std::string fn = PARAM.globalv.global_out_dir + "SR.csr"; | ||
| std::cout << " The file is saved in " << fn << std::endl; | ||
| ModuleIO::output_SR(pv, GlobalC::GridD, this->p_hamilt, fn); | ||
|
|
||
| ModuleBase::timer::tick("ESolver_GetS", "runner"); | ||
| } | ||
|
|
||
| template <> | ||
| void ESolver_GetS<std::complex<double>, double>::runner(const int istep, UnitCell& ucell) | ||
| { | ||
| ModuleBase::TITLE("ESolver_GetS", "runner"); | ||
| ModuleBase::timer::tick("ESolver_GetS", "runner"); | ||
|
|
||
| // (1) Find adjacent atoms for each atom. | ||
| double search_radius = -1.0; | ||
| search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running, | ||
| PARAM.inp.out_level, | ||
| orb_.get_rcutmax_Phi(), | ||
| ucell.infoNL.get_rcutmax_Beta(), | ||
| PARAM.globalv.gamma_only_local); | ||
|
|
||
| atom_arrange::search(PARAM.inp.search_pbc, | ||
| GlobalV::ofs_running, | ||
| GlobalC::GridD, | ||
| ucell, | ||
| search_radius, | ||
| PARAM.inp.test_atom_input); | ||
|
|
||
| this->RA.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs()); | ||
|
|
||
| if (this->p_hamilt == nullptr) | ||
| { | ||
| this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(&this->pv, | ||
| this->kv, | ||
| *(two_center_bundle_.overlap_orb), | ||
| orb_.cutoffs()); | ||
| dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(this->p_hamilt->ops)->contributeHR(); | ||
| } | ||
|
|
||
| const std::string fn = PARAM.globalv.global_out_dir + "SR.csr"; | ||
| std::cout << " The file is saved in " << fn << std::endl; | ||
| ModuleIO::output_SR(pv, GlobalC::GridD, this->p_hamilt, fn); | ||
|
|
||
| ModuleBase::timer::tick("ESolver_GetS", "runner"); | ||
| } | ||
|
|
||
| template class ESolver_GetS<double, double>; | ||
| template class ESolver_GetS<std::complex<double>, double>; | ||
| template class ESolver_GetS<std::complex<double>, std::complex<double>>; | ||
|
|
||
| } // namespace ModuleESolver |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,55 @@ | ||
| #ifndef ESOLVER_GETS_H | ||
| #define ESOLVER_GETS_H | ||
|
|
||
| #include "module_basis/module_nao/two_center_bundle.h" | ||
| #include "module_cell/unitcell.h" | ||
| #include "module_esolver/esolver_ks.h" | ||
| #include "module_hamilt_lcao/module_gint/gint_gamma.h" | ||
| #include "module_hamilt_lcao/module_gint/gint_k.h" | ||
|
|
||
| #include <memory> | ||
|
|
||
| namespace ModuleESolver | ||
| { | ||
| template <typename TK, typename TR> | ||
| class ESolver_GetS : public ESolver_KS<TK> | ||
| { | ||
| public: | ||
| ESolver_GetS(); | ||
| ~ESolver_GetS(); | ||
|
|
||
| void before_all_runners(const Input_para& inp, UnitCell& ucell) override; | ||
|
|
||
| void after_all_runners() {}; | ||
|
|
||
| void runner(const int istep, UnitCell& ucell) override; | ||
|
|
||
| //! calculate total energy of a given system | ||
| double cal_energy() {}; | ||
|
|
||
| //! calcualte forces for the atoms in the given cell | ||
| void cal_force(ModuleBase::matrix& force) {}; | ||
|
|
||
| //! calcualte stress of given cell | ||
| void cal_stress(ModuleBase::matrix& stress) {}; | ||
|
|
||
| protected: | ||
| // we will get rid of this class soon, don't use it, mohan 2024-03-28 | ||
| Record_adj RA; | ||
|
|
||
| // 2d block - cyclic distribution info | ||
| Parallel_Orbitals pv; | ||
|
|
||
| // used for k-dependent grid integration. | ||
| Gint_k GK; | ||
|
|
||
| // used for gamma only algorithms. | ||
| Gint_Gamma GG; | ||
|
|
||
| TwoCenterBundle two_center_bundle_; | ||
|
|
||
| // // temporary introduced during removing GlobalC::ORB | ||
| LCAO_Orbitals orb_; | ||
| }; | ||
| } // namespace ModuleESolver | ||
| #endif |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Oops, something went wrong.