Refactor: move io_npz to ModuleIO (#5475)

deepmodeling · Nov 13, 2024 · dcff74d · dcff74d
1 parent 3354927
commit dcff74d
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Showing 8 changed files with 135 additions and 131 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -253,7 +253,6 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       esolver_ks_lcao_tddft.o\
       dpks_cal_e_delta_band.o\
       dftu_cal_occup_m.o\
-      io_npz.o\
       set_matrix_grid.o\
       lcao_before_scf.o\
       lcao_gets.o\
@@ -557,6 +556,7 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\
       output_mulliken.o\
       output_sk.o\
       output_dmk.o\
+      io_npz.o\
 
 OBJS_LCAO=evolve_elec.o\
       evolve_psi.o\

diff --git a/source/module_esolver/CMakeLists.txt b/source/module_esolver/CMakeLists.txt
@@ -19,7 +19,6 @@ if(ENABLE_LCAO)
       esolver_ks_lcao.cpp
       esolver_ks_lcao_tddft.cpp
       dpks_cal_e_delta_band.cpp
-      io_npz.cpp
       set_matrix_grid.cpp
       dftu_cal_occup_m.cpp
       lcao_before_scf.cpp

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -4,9 +4,12 @@
 #include "module_base/global_variable.h"
 #include "module_base/tool_title.h"
 #include "module_elecstate/module_dm/cal_dm_psi.h"
+#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_io/berryphase.h"
 #include "module_io/cube_io.h"
 #include "module_io/dos_nao.h"
+#include "module_io/io_dmk.h"
+#include "module_io/io_npz.h"
 #include "module_io/nscf_band.h"
 #include "module_io/output_dmk.h"
 #include "module_io/output_log.h"
@@ -16,11 +19,13 @@
 #include "module_io/to_wannier90_lcao.h"
 #include "module_io/to_wannier90_lcao_in_pw.h"
 #include "module_io/write_HS.h"
+#include "module_io/write_dmr.h"
 #include "module_io/write_eband_terms.hpp"
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_istate_info.h"
 #include "module_io/write_proj_band_lcao.h"
 #include "module_io/write_vxc.hpp"
+#include "module_io/write_wfc_nao.h"
 #include "module_parameter/parameter.h"
 
 //--------------temporary----------------------------
@@ -55,11 +60,6 @@
 // #include "module_elecstate/cal_dm.h"
 //---------------------------------------------------
 
-#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
-#include "module_io/io_dmk.h"
-#include "module_io/write_dmr.h"
-#include "module_io/write_wfc_nao.h"
-
 namespace ModuleESolver
 {
 
@@ -1105,15 +1105,15 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
         hamilt::HamiltLCAO<std::complex<double>, double>* p_ham_lcao
             = dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(this->p_hamilt);
         std::string zipname = "output_HR0.npz";
-        this->output_mat_npz(zipname, *(p_ham_lcao->getHR()));
+        ModuleIO::output_mat_npz(GlobalC::ucell, zipname, *(p_ham_lcao->getHR()));
 
         if (PARAM.inp.nspin == 2)
         {
             this->p_hamilt->updateHk(this->kv.get_nks() / 2); // the other half of k points, down spin
             hamilt::HamiltLCAO<std::complex<double>, double>* p_ham_lcao
                 = dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(this->p_hamilt);
             zipname = "output_HR1.npz";
-            this->output_mat_npz(zipname, *(p_ham_lcao->getHR()));
+            ModuleIO::output_mat_npz(GlobalC::ucell, zipname, *(p_ham_lcao->getHR()));
         }
     }
 
@@ -1123,12 +1123,12 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
         const elecstate::DensityMatrix<TK, double>* dm
             = dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();
         std::string zipname = "output_DM0.npz";
-        this->output_mat_npz(zipname, *(dm->get_DMR_pointer(1)));
+        ModuleIO::output_mat_npz(GlobalC::ucell, zipname, *(dm->get_DMR_pointer(1)));
 
         if (PARAM.inp.nspin == 2)
         {
             zipname = "output_DM1.npz";
-            this->output_mat_npz(zipname, *(dm->get_DMR_pointer(2)));
+            ModuleIO::output_mat_npz(GlobalC::ucell, zipname, *(dm->get_DMR_pointer(2)));
         }
     }
 

diff --git a/source/module_esolver/esolver_ks_lcao.h b/source/module_esolver/esolver_ks_lcao.h
@@ -95,10 +95,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK> {
     /// density matrix of H, S, T, r
     ModuleIO::Output_Mat_Sparse<TK> create_Output_Mat_Sparse(int istep);
 
-    void read_mat_npz(std::string& zipname, hamilt::HContainer<double>& hR);
-    void output_mat_npz(std::string& zipname,
-                        const hamilt::HContainer<double>& hR);
-
     /// @brief check if skip the corresponding output in md calculation
     bool md_skip_out(std::string calculation, int istep, int interval);
 

diff --git a/source/module_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp
@@ -10,6 +10,7 @@
 #include "module_io/berryphase.h"
 #include "module_io/get_pchg_lcao.h"
 #include "module_io/get_wf_lcao.h"
+#include "module_io/io_npz.h"
 #include "module_io/to_wannier90_lcao.h"
 #include "module_io/to_wannier90_lcao_in_pw.h"
 #include "module_io/write_HS_R.h"
@@ -279,11 +280,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
         std::string zipname = "output_DM0.npz";
         elecstate::DensityMatrix<TK, double>* dm
             = dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();
-        this->read_mat_npz(zipname, *(dm->get_DMR_pointer(1)));
+        ModuleIO::read_mat_npz(&(this->pv), GlobalC::ucell, zipname, *(dm->get_DMR_pointer(1)));
         if (PARAM.inp.nspin == 2)
         {
             zipname = "output_DM1.npz";
-            this->read_mat_npz(zipname, *(dm->get_DMR_pointer(2)));
+            ModuleIO::read_mat_npz(&(this->pv), GlobalC::ucell, zipname, *(dm->get_DMR_pointer(2)));
         }
 
         this->pelec->calculate_weights();

diff --git a/source/module_io/CMakeLists.txt b/source/module_io/CMakeLists.txt
@@ -66,6 +66,7 @@ if(ENABLE_LCAO)
       output_sk.cpp
       output_dmk.cpp
       output_mulliken.cpp
+      io_npz.cpp
   )
   list(APPEND objects_advanced
       unk_overlap_lcao.cpp