refactor: replace the interface of out_dm by using DensityMatrix.DMK instead of loc.DM

source/Makefile.Objects

@@ -479,16 +479,14 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\
       nscf_fermi_surf.o\
       istate_charge.o\
       istate_envelope.o\
-      read_dm.o\
+      io_dmk.o\
       unk_overlap_lcao.o\
       read_wfc_nao.o\
       read_wfc_lcao.o\
       write_wfc_nao.o\
       write_HS_sparse.o\
       single_R_io.o\
       write_HS_R.o\
-      write_dm.o\
-      output_dm.o\
       write_dmr.o\
       sparse_matrix.o\
       output_mulliken.o\

source/module_elecstate/elecstate_lcao.cpp

@@ -106,24 +106,6 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
         // cal_dm(this->loc->ParaV, this->wg, psi, this->loc->dm_gamma);
         elecstate::cal_dm_psi(this->DM->get_paraV_pointer(), this->wg, psi, *(this->DM));
         this->DM->cal_DMR();
-        if (this->loc->out_dm) // keep interface for old Output_DM until new one is ready
-        {
-            this->loc->dm_gamma.resize(GlobalV::NSPIN);
-            for (int is = 0; is < GlobalV::NSPIN; ++is)
-            {
-                this->loc->set_dm_gamma(is, this->DM->get_DMK_pointer(is));
-            }
-        }
-        ModuleBase::timer::tick("ElecStateLCAO", "cal_dm_2d");
-        for (int ik = 0; ik < psi.get_nk(); ++ik)
-        {
-            // for gamma_only case, no convertion occured, just for print.
-            // old 2D-to-Grid conversion has been replaced by new Gint Refactor 2023/09/25
-            if (this->loc->out_dm) // keep interface for old Output_DM until new one is ready
-            {
-                this->loc->cal_dk_gamma_from_2D_pub();
-            }
-        }
     }
 
     for (int is = 0; is < GlobalV::NSPIN; is++)
@@ -191,16 +173,6 @@ void ElecStateLCAO<double>::dmToRho(std::vector<double*> pexsi_DM, std::vector<d
         nspin = 1;
     }
 
-    // old 2D-to-Grid conversion has been replaced by new Gint Refactor 2023/09/25
-    if (this->loc->out_dm) // keep interface for old Output_DM until new one is ready
-    {
-        for (int is = 0; is < nspin; ++is)
-        {
-            this->loc->set_dm_gamma(is, pexsi_DM[is]);
-        }
-        this->loc->cal_dk_gamma_from_2D_pub();
-    }
-
     this->get_DM()->pexsi_EDM = pexsi_EDM;
 
     for (int is = 0; is < nspin; is++)

source/module_esolver/esolver_ks_lcao.cpp

@@ -44,6 +44,7 @@
 //---------------------------------------------------
 
 #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"
 
@@ -1000,7 +1001,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int iter)
         for (int is = 0; is < GlobalV::NSPIN; is++)
         {
             this->create_Output_Rho(is, iter, "tmp_").write();
-            this->create_Output_DM(is, iter).write();
             if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
             {
                 this->create_Output_Kin(is, iter, "tmp_").write();
@@ -1081,12 +1081,19 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
     }
 
     // 4) write density matrix
-    if (this->LOC.out_dm)
+    if (INPUT.out_dm)
     {
-        for (int is = 0; is < GlobalV::NSPIN; is++)
+        std::vector<double> efermis(GlobalV::NSPIN == 2 ? 2 : 1);
+        for (int ispin = 0; ispin < efermis.size(); ispin++)
         {
-            this->create_Output_DM(is, istep).write();
+            efermis[ispin] = this->pelec->eferm.get_efval(ispin);
         }
+        const int precision = 3;
+        ModuleIO::write_dmk(dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM()->get_DMK_vector(),
+                            precision,
+                            efermis,
+                            &(GlobalC::ucell),
+                            this->orb_con.ParaV);
     }
 
     // 5) write Vxc
@@ -1295,22 +1302,6 @@ bool ESolver_KS_LCAO<TK, TR>::do_after_converge(int& iter)
 //! the 16th function of ESolver_KS_LCAO: create_Output_DM
 //! mohan add 2024-05-11
 //------------------------------------------------------------------------------
-template <typename TK, typename TR>
-ModuleIO::Output_DM ESolver_KS_LCAO<TK, TR>::create_Output_DM(int is, int iter)
-{
-    const int precision = 3;
-
-    return ModuleIO::Output_DM(this->GridT,
-                               is,
-                               iter,
-                               precision,
-                               this->LOC.out_dm,
-                               this->LOC.DM,
-                               this->pelec->eferm.get_efval(is),
-                               &(GlobalC::ucell),
-                               GlobalV::global_out_dir,
-                               GlobalV::GAMMA_ONLY_LOCAL);
-}
 
 //------------------------------------------------------------------------------
 //! the 17th function of ESolver_KS_LCAO: create_Output_DM1

source/module_esolver/esolver_ks_lcao.h

@@ -12,7 +12,6 @@
 #include "module_ri/Mix_DMk_2D.h"
 #endif
 #include "module_basis/module_nao/two_center_bundle.h"
-#include "module_io/output_dm.h"
 #include "module_io/output_mat_sparse.h"
 
 #include <memory>
@@ -99,9 +98,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
     void beforesolver(const int istep);
     //----------------------------------------------------------------------
 
-    /// @brief create ModuleIO::Output_DM object to output density matrix
-    ModuleIO::Output_DM create_Output_DM(int is, int iter);
-
     /// @brief create ModuleIO::Output_Mat_Sparse object to output sparse density matrix of H, S, T, r
     ModuleIO::Output_Mat_Sparse<TK> create_Output_Mat_Sparse(int istep);
 

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -24,7 +24,6 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
-#include "module_io/dm_io.h"
 #include "module_io/rho_io.h"
 #include "module_io/write_pot.h"
 

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -2,7 +2,6 @@
 
 #include "module_io/cal_r_overlap_R.h"
 #include "module_io/dipole_io.h"
-#include "module_io/dm_io.h"
 #include "module_io/rho_io.h"
 #include "module_io/td_current_io.h"
 #include "module_io/write_HS.h"

source/module_io/CMakeLists.txt

@@ -53,14 +53,12 @@ if(ENABLE_LCAO)
       nscf_fermi_surf.cpp
       istate_charge.cpp
       istate_envelope.cpp
-      read_dm.cpp
       read_wfc_nao.cpp
       read_wfc_lcao.cpp
       write_wfc_nao.cpp
-      write_dm.cpp
+      io_dmk.cpp
       write_dmr.cpp
       dos_nao.cpp
-      output_dm.cpp
       sparse_matrix.cpp
       file_reader.cpp
       csr_reader.cpp