Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into develop

Author: mohanchen

source/Makefile.Objects

@@ -35,7 +35,7 @@ VPATH=./src_global:\
 ./module_hsolver/module_pexsi:\
 ./module_elecstate:\
 ./module_elecstate/kernels:\
-./module_elecstate/potentials:\
+./module_elecstate/module_pot:\
 ./module_elecstate/module_charge:\
 ./module_elecstate/module_dm:\
 ./module_psi:\
@@ -208,7 +208,7 @@ OBJS_DEEPKS=LCAO_deepks.o\
         deepks_orbpre.o\
         deepks_vdelta.o\
         deepks_vdpre.o\
-        deepks_hmat.o\
+        deepks_vdrpre.o\
         deepks_pdm.o\
         deepks_phialpha.o\
         LCAO_deepks_io.o\

source/module_basis/module_ao/parallel_orbitals.cpp

@@ -91,16 +91,6 @@ void Parallel_Orbitals::set_atomic_trace(const int* iat2iwt, const int &nat, con
     this->atom_begin_col[nat] = this->ncol;
 }
 
-// Get the number of columns of the parallel orbital matrix
-int Parallel_Orbitals::get_col_size()const
-{
-    return this->ncol;
-}
-// Get the number of rows of the parallel orbital matrix
-int Parallel_Orbitals::get_row_size()const
-{
-    return this->nrow;
-}
 // Get the number of columns of the orbital matrix of the iat-th atom
 int Parallel_Orbitals::get_col_size(int iat) const
 {

source/module_basis/module_ao/parallel_orbitals.h

@@ -73,8 +73,8 @@ class Parallel_Orbitals : public Parallel_2D
      * get_col_size(iat) : number of columns of Hamiltonian matrix in atom iat
      * get_row_size(iat) : number of rows of Hamiltonian matrix in atom iat
     */
-    int get_col_size()const;
-    int get_row_size()const;
+    int get_col_size()const { return this->ncol; };
+    int get_row_size()const { return this->nrow; };
     int get_col_size(int iat) const;
     int get_row_size(int iat) const;
 

source/module_elecstate/CMakeLists.txt

@@ -8,14 +8,14 @@ list(APPEND objects
     elecstate_pw.cpp
     elecstate_pw_sdft.cpp
     elecstate_pw_cal_tau.cpp
-    potentials/gatefield.cpp
-    potentials/efield.cpp
-    potentials/H_Hartree_pw.cpp
-    potentials/pot_xc.cpp
-    potentials/pot_local.cpp
-    potentials/pot_local_paw.cpp
-    potentials/potential_new.cpp
-    potentials/potential_types.cpp
+    module_pot/gatefield.cpp
+    module_pot/efield.cpp
+    module_pot/H_Hartree_pw.cpp
+    module_pot/pot_xc.cpp
+    module_pot/pot_local.cpp
+    module_pot/pot_local_paw.cpp
+    module_pot/potential_new.cpp
+    module_pot/potential_types.cpp
     module_charge/charge.cpp
     module_charge/charge_init.cpp
     module_charge/charge_mpi.cpp
@@ -42,7 +42,7 @@ if(ENABLE_LCAO)
   list(APPEND objects
       elecstate_lcao.cpp
       elecstate_lcao_cal_tau.cpp
-      potentials/H_TDDFT_pw.cpp
+      module_pot/H_TDDFT_pw.cpp
       module_dm/density_matrix.cpp
       module_dm/density_matrix_io.cpp
       module_dm/cal_dm_psi.cpp

source/module_elecstate/elecstate.h

@@ -5,7 +5,7 @@
 #include "module_elecstate/module_charge/charge.h"
 #include "module_parameter/parameter.h"
 #include "module_psi/psi.h"
-#include "potentials/potential_new.h"
+#include "module_pot/potential_new.h"
 
 namespace elecstate
 {

source/module_elecstate/elecstate_energy_terms.cpp

@@ -1,7 +1,7 @@
 #include "elecstate.h"
-#include "module_elecstate/potentials/H_Hartree_pw.h"
-#include "module_elecstate/potentials/efield.h"
-#include "module_elecstate/potentials/gatefield.h"
+#include "module_elecstate/module_pot/H_Hartree_pw.h"
+#include "module_elecstate/module_pot/efield.h"
+#include "module_elecstate/module_pot/gatefield.h"
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"

source/module_elecstate/elecstate_print.cpp

@@ -2,9 +2,9 @@
 #include "module_base/formatter.h"
 #include "module_base/global_variable.h"
 #include "module_base/parallel_common.h"
-#include "module_elecstate/potentials/H_Hartree_pw.h"
-#include "module_elecstate/potentials/efield.h"
-#include "module_elecstate/potentials/gatefield.h"
+#include "module_elecstate/module_pot/H_Hartree_pw.h"
+#include "module_elecstate/module_pot/efield.h"
+#include "module_elecstate/module_pot/gatefield.h"
 #include "module_hamilt_general/module_xc/xc_functional.h"
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
 #include "module_parameter/parameter.h"