unify gint terms

Author: maki49

source/Makefile.Objects

@@ -559,8 +559,7 @@ OBJS_LCAO=evolve_elec.o\
       FORCE_STRESS.o\
 	  FORCE_gamma.o\
 	  FORCE_k.o\
-	  fvl_dphi_gamma.o\
-	  fvl_dphi_k.o\
+      stress_tools.o\
 	  fedm_gamma.o\
 	  fedm_k.o\
 	  ftvnl_dphi_gamma.o\

source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt

@@ -18,8 +18,7 @@ if(ENABLE_LCAO)
         FORCE_STRESS.cpp
         FORCE_gamma.cpp
         FORCE_k.cpp
-        fvl_dphi_gamma.cpp
-        fvl_dphi_k.cpp
+        stress_tools.cpp
         fedm_gamma.cpp
         fedm_k.cpp
         ftvnl_dphi_gamma.cpp

source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h

@@ -138,10 +138,4 @@ class Force_LCAO
                       ModuleBase::matrix& svl_dphi);
 };
 
-// this namespace used to store global function for some stress operation
-namespace StressTools
-{
-// set upper matrix to whole matrix
-void stress_fill(const double& lat0_, const double& omega_, ModuleBase::matrix& stress_matrix);
-} // namespace StressTools
 #endif

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp

@@ -13,6 +13,7 @@
 #include "module_elecstate/elecstate_lcao.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
 #include "module_io/write_HS.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress/pulay_force_stress.h"
 
 template <>
 void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
@@ -229,9 +230,8 @@ void Force_LCAO<double>::ftable(const bool isforce,
                          fvnl_dbeta,
                          svnl_dbeta);
 
-    this->cal_fvl_dphi(isforce, isstress, pelec->pot, gint, fvl_dphi, svl_dphi);
+    PulayForceStress::cal_pulay_fs(fvl_dphi, svl_dphi, *dm, ucell, pelec->pot, gint, isforce, isstress, false/*reset dm to gint*/);
 
-    // caoyu add for DeePKS
 #ifdef __DEEPKS
     if (GlobalV::deepks_scf)
     {
@@ -312,23 +312,3 @@ void Force_LCAO<double>::ftable(const bool isforce,
     ModuleBase::timer::tick("Force_LCAO", "ftable");
     return;
 }
-
-namespace StressTools
-{
-void stress_fill(const double& lat0_, const double& omega_, ModuleBase::matrix& stress_matrix)
-{
-    assert(omega_ > 0.0);
-    double weight = lat0_ / omega_;
-    for (int i = 0; i < 3; ++i)
-    {
-        for (int j = 0; j < 3; ++j)
-        {
-            if (j > i)
-            {
-                stress_matrix(j, i) = stress_matrix(i, j);
-            }
-            stress_matrix(i, j) *= weight;
-        }
-    }
-}
-} // namespace StressTools

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp

@@ -12,6 +12,7 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/write_HS.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress/pulay_force_stress.h"
 
 #include <map>
 #include <unordered_map>
@@ -316,7 +317,8 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
     this->cal_ftvnl_dphi(dm, pv, ucell, fsr, isforce, isstress, ftvnl_dphi, stvnl_dphi, ra);
 
     // doing on the real space grid.
-    this->cal_fvl_dphi(isforce, isstress, pelec->pot, gint, fvl_dphi, svl_dphi);
+    // this->cal_fvl_dphi(isforce, isstress, pelec->pot, gint, fvl_dphi, svl_dphi);
+    PulayForceStress::cal_pulay_fs(fvl_dphi, svl_dphi, *dm, ucell, pelec->pot, gint, isforce, isstress, false/*reset dm to gint*/);
 
     this->cal_fvnl_dbeta(dm,
                          pv,

source/module_hamilt_lcao/hamilt_lcaodft/fedm_gamma.cpp

@@ -6,6 +6,7 @@
 #include "module_psi/psi.h"
 #include "module_elecstate/cal_dm.h"
 #include "module_elecstate/module_dm/cal_dm_psi.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h"
 
 // force due to the overlap matrix.
 // need energy density matrix here.

source/module_hamilt_lcao/hamilt_lcaodft/fedm_k.cpp

@@ -9,6 +9,7 @@
 #include "module_elecstate/module_dm/cal_dm_psi.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/write_HS.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h"
 
 #include <map>
 #include <unordered_map>

source/module_hamilt_lcao/hamilt_lcaodft/ftvnl_dphi_gamma.cpp

@@ -3,6 +3,7 @@
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include <unordered_map>
 #include "module_base/timer.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h"
 
 template<>
 void Force_LCAO<double>::cal_ftvnl_dphi(

source/module_hamilt_lcao/hamilt_lcaodft/ftvnl_dphi_k.cpp

@@ -13,6 +13,7 @@
 #include "module_elecstate/elecstate_lcao.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/write_HS.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h"
 
 #ifdef __DEEPKS
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"