Refactor: remove some global variables in read_dm and read_wfc_nao (#…

…3794) * remove some global variables in read_dm * Refactor: remove some global variables in read_wfc_nao.cpp * Fix: add a parameter in distri_wfc_nao
deepmodeling · Mar 26, 2024 · 3fc4ac2 · 3fc4ac2
1 parent 869929a
commit 3fc4ac2
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Showing 8 changed files with 101 additions and 67 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -179,6 +179,9 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
                 this->GridT.nnrg,
                 this->GridT.trace_lo,
 #endif
+                GlobalV::GAMMA_ONLY_LOCAL,
+                GlobalV::NLOCAL,
+                GlobalV::NSPIN,
                 is,
                 ssd.str(),
                 this->LOC.DM,

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp
@@ -60,7 +60,8 @@ void Local_Orbital_wfc::gamma_file(psi::Psi<double>* psid, elecstate::ElecState*
 
     for (int is = 0; is < GlobalV::NSPIN; ++is)
     {
-        this->error = ModuleIO::read_wfc_nao(ctot, is, this->ParaV, psid, pelec);
+        this->error = ModuleIO::read_wfc_nao(ctot, is, GlobalV::GAMMA_ONLY_LOCAL, GlobalV::NB2D, GlobalV::NBANDS, 
+                                             GlobalV::NLOCAL, GlobalV::global_readin_dir, this->ParaV, psid, pelec);
 #ifdef __MPI
         Parallel_Common::bcast_int(this->error);
 #endif
@@ -164,7 +165,8 @@ void Local_Orbital_wfc::allocate_k(const int& lgd,
         for (int ik = 0; ik < nkstot; ++ik)
         {
             std::complex<double>** ctot;
-            this->error = ModuleIO::read_wfc_nao_complex(ctot, ik, kvec_c[ik], this->ParaV, psi, pelec);
+            this->error = ModuleIO::read_wfc_nao_complex(ctot, ik, GlobalV::NB2D, GlobalV::NBANDS, GlobalV::NLOCAL, 
+                                    GlobalV::global_readin_dir, kvec_c[ik], this->ParaV, psi, pelec);
 #ifdef __MPI
             Parallel_Common::bcast_int(this->error);
 #endif

diff --git a/source/module_io/dm_io.h b/source/module_io/dm_io.h
@@ -12,6 +12,9 @@ void read_dm(
 	const int nnrg,
 	const int* trace_lo,
 #endif
+	const bool gamma_only_local,
+	const int nlocal,
+	const int nspin,
 	const int &is,
 	const std::string &fn,
 	double*** DM,

diff --git a/source/module_io/read_dm.cpp b/source/module_io/read_dm.cpp
@@ -8,6 +8,9 @@ void ModuleIO::read_dm(
 	const int nnrg,
 	const int* trace_lo,
 #endif
+    const bool gamma_only_local,
+    const int nlocal,
+    const int nspin,
 	const int &is,
 	const std::string &fn,
 	double*** DM,
@@ -77,22 +80,22 @@ void ModuleIO::read_dm(
                 }
             }
 
-            ModuleBase::CHECK_INT(ifs, GlobalV::NSPIN);
+            ModuleBase::CHECK_INT(ifs, nspin);
             ModuleBase::GlobalFunc::READ_VALUE(ifs, ef);
-            ModuleBase::CHECK_INT(ifs, GlobalV::NLOCAL);
-            ModuleBase::CHECK_INT(ifs, GlobalV::NLOCAL);
+            ModuleBase::CHECK_INT(ifs, nlocal);
+            ModuleBase::CHECK_INT(ifs, nlocal);
         }// If file exist, read in data.
     } // Finish reading the first part of density matrix.
 
 
 #ifndef __MPI
     GlobalV::ofs_running << " Read SPIN = " << is+1 << " density matrix now." << std::endl;
 
-    if(GlobalV::GAMMA_ONLY_LOCAL)
+    if(gamma_only_local)
     {
-        for(int i=0; i<GlobalV::NLOCAL; ++i)
+        for(int i=0; i<nlocal; ++i)
         {
-            for(int j=0; j<GlobalV::NLOCAL; ++j)
+            for(int j=0; j<nlocal; ++j)
             {
                 ifs >> DM[is][i][j];
             }
@@ -125,27 +128,27 @@ void ModuleIO::read_dm(
 
     Parallel_Common::bcast_double(ef);
 
-    if(GlobalV::GAMMA_ONLY_LOCAL)
+    if(gamma_only_local)
     {
 
-        double *tmp = new double[GlobalV::NLOCAL];
-        for(int i=0; i<GlobalV::NLOCAL; ++i)
+        double *tmp = new double[nlocal];
+        for(int i=0; i<nlocal; ++i)
         {
             //GlobalV::ofs_running << " i=" << i << std::endl;
-            ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL);
+            ModuleBase::GlobalFunc::ZEROS(tmp, nlocal);
             if(GlobalV::MY_RANK==0)
             {
-                for(int j=0; j<GlobalV::NLOCAL; ++j)
+                for(int j=0; j<nlocal; ++j)
                 {
                     ifs >> tmp[j];
                 }
             }
-            Parallel_Common::bcast_double(tmp, GlobalV::NLOCAL);
+            Parallel_Common::bcast_double(tmp, nlocal);
 
             const int mu = trace_lo[i];
             if(mu >= 0)
             {   
-                for(int j=0; j<GlobalV::NLOCAL; ++j)
+                for(int j=0; j<nlocal; ++j)
                 {
                     const int nu = trace_lo[j];
                     if(nu >= 0)