deepmodeling · mohanchen · Jun 4, 2023 · Jun 1, 2023 · Jun 1, 2023 · Jun 1, 2023
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -410,7 +410,6 @@ OBJS_LCAO=DM_gamma.o\
       center2_orb-orb11.o\
       center2_orb-orb21.o\
       center2_orb-orb22.o\
-      global_fp.o\
       local_orbital_charge.o\
       local_orbital_wfc.o\
       record_adj.o\

diff --git a/source/driver.cpp b/source/driver.cpp
@@ -3,9 +3,6 @@
 #include "module_io/input.h"
 #include "module_io/input_conv.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#ifdef __LCAO
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
-#endif
 #include "module_base/memory.h"
 #include "module_base/timer.h"
 #include "module_esolver/esolver.h"

diff --git a/source/module_cell/module_neighbor/sltk_grid_driver.cpp b/source/module_cell/module_neighbor/sltk_grid_driver.cpp
@@ -7,6 +7,11 @@
 #include <omp.h>
 #endif
 
+namespace GlobalC
+{
+Grid_Driver GridD(GlobalV::test_deconstructor, GlobalV::test_grid_driver, GlobalV::test_grid);
+}
+
 Grid_Driver::Grid_Driver(
 	const int &test_d_in, 
 	const int &test_gd_in, 

diff --git a/source/module_cell/module_neighbor/sltk_grid_driver.h b/source/module_cell/module_neighbor/sltk_grid_driver.h
@@ -125,4 +125,8 @@ class Grid_Driver : public Grid
 	)const;
 };
 
+namespace GlobalC
+{
+extern Grid_Driver GridD;
+}
 #endif
diff --git a/source/module_elecstate/elecstate_exx.cpp b/source/module_elecstate/elecstate_exx.cpp
@@ -1,5 +1,4 @@
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 
 namespace elecstate
 {

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -14,9 +14,9 @@
 
 //--------------temporary----------------------------
 #include "module_base/global_function.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
 #include "module_elecstate/occupy.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/print_info.h"

diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -1,18 +1,17 @@
-#include "module_esolver/esolver_ks_lcao.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
+#include "module_esolver/esolver_ks_lcao.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 //
+#include "module_base/timer.h"
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
+#include "module_io/berryphase.h"
 #include "module_io/istate_charge.h"
 #include "module_io/istate_envelope.h"
-#include "module_io/write_HS_R.h"
-
-#include "module_io/berryphase.h"
 #include "module_io/to_wannier90.h"
-#include "module_base/timer.h"
+#include "module_io/write_HS_R.h"
 #ifdef __DEEPKS
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
 #endif

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt b/source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt
@@ -28,7 +28,6 @@ if(ENABLE_LCAO)
         center2_orb-orb22.cpp
         DM_gamma.cpp
         DM_k.cpp
-        global_fp.cpp
         local_orbital_charge.cpp
         local_orbital_wfc.cpp
         dm_2d.cpp

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
@@ -1,10 +1,10 @@
 #include "FORCE_STRESS.h"
 
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h" //Quxin add for DFT+U on 20201029
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 // new
 #include "module_base/timer.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/potentials/efield.h"           // liuyu add 2022-05-18
 #include "module_elecstate/potentials/gatefield.h"        // liuyu add 2022-09-13
 #include "module_hamilt_general/module_surchem/surchem.h" //sunml add 2022-08-10

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
@@ -3,7 +3,7 @@
 #include "module_base/memory.h"
 #include "module_base/parallel_reduce.h"
 #include "module_base/timer.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #ifdef __DEEPKS
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks on 20210813

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma_tvnl.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma_tvnl.cpp
@@ -1,6 +1,6 @@
 #include "FORCE_gamma.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include <unordered_map>
 #include "module_base/timer.h"
 

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp
@@ -4,7 +4,7 @@
 #include "module_base/timer.h"
 #include "module_base/parallel_reduce.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/cal_dm.h"
 #include "module_base/tool_threading.h"
 #include "module_io/write_HS.h"

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.cpp
@@ -1,7 +1,7 @@
 #include "LCAO_gen_fixedH.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include <vector>
 #include <unordered_map>
 #include <map>

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.cpp
@@ -1,10 +1,11 @@
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "LCAO_hamilt.h"
-#include "module_cell/module_neighbor/sltk_atom_arrange.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h" // mohan add 2021-01-30
-#include "module_hamilt_lcao/module_dftu/dftu.h"
+
 #include "module_base/parallel_reduce.h"
+#include "module_cell/module_neighbor/sltk_atom_arrange.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_hamilt_general/module_xc/xc_functional.h"
+#include "module_hamilt_lcao/module_dftu/dftu.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 #ifdef __DEEPKS
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"	//caoyu add 2021-07-26
 #endif

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.cpp
@@ -1,5 +1,5 @@
 #include "LCAO_matrix.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_base/tool_threading.h"
 #ifdef __DEEPKS

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nnr.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nnr.cpp
@@ -1,5 +1,5 @@
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "record_adj.h" //mohan add 2012-07-06
 #include "module_base/timer.h"
 #include "module_base/tool_threading.h"

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/dm_2d.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/dm_2d.cpp
@@ -7,7 +7,6 @@
 #include "module_base/blas_connector.h"
 #include "module_base/scalapack_connector.h"
 #include "module_base/timer.h"
-#include "global_fp.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 #include "module_hamilt_lcao/hamilt_lcaodft/local_orbital_charge.h"

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/global_fp.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/global_fp.cpp
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/global_fp.h b/source/module_hamilt_lcao/hamilt_lcaodft/global_fp.h
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
@@ -3,7 +3,6 @@
 #include "module_base/global_variable.h"
 #include "module_base/timer.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #ifdef __DEEPKS
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.cpp
@@ -6,8 +6,6 @@
 #include "module_base/memory.h"
 #include "module_base/timer.h"
 
-#include "global_fp.h" // mohan add 2021-01-30
-
 Local_Orbital_wfc::Local_Orbital_wfc()
 {
 	allocate_flag = false;

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp
@@ -5,7 +5,7 @@
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
 #endif
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 
 namespace hamilt
 {

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp
@@ -3,7 +3,6 @@
 #include "module_base/timer.h"
 #include "module_base/tool_title.h"
 #include "module_hamilt_general/module_xc/xc_functional.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_ri/RI_2D_Comm.h"
 

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp
@@ -1,8 +1,8 @@
 #include "record_adj.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+
 #include "module_base/timer.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 Record_adj::Record_adj() : iat2ca(nullptr) {}
 Record_adj::~Record_adj(){
 	if(info_modified)

diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp
@@ -21,7 +21,6 @@
 #ifdef __DEEPKS
 
 #include "LCAO_deepks.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 namespace GlobalC

diff --git a/source/module_hamilt_lcao/module_dftu/dftu.cpp b/source/module_hamilt_lcao/module_dftu/dftu.cpp
@@ -10,7 +10,6 @@
 #include "module_base/memory.h"
 #include "module_base/timer.h"
 #include "module_basis/module_ao/ORB_gen_tables.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_elecstate/module_charge/charge.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_elecstate/magnetism.h"

diff --git a/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp b/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp
@@ -1,7 +1,7 @@
 #include "dftu.h"
 #include "module_base/timer.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 
 namespace ModuleDFTU
 {

diff --git a/source/module_hamilt_lcao/module_dftu/dftu_force.cpp b/source/module_hamilt_lcao/module_dftu/dftu_force.cpp
@@ -22,7 +22,6 @@
 #include "module_elecstate/magnetism.h"
 #include "module_elecstate/module_charge/charge.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 extern "C"

diff --git a/source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp b/source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp
@@ -6,7 +6,6 @@
 #include "module_base/global_function.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
 #include "dftu.h"
 
 #include <cmath>

diff --git a/source/module_hamilt_lcao/module_gint/gint_fvl.cpp b/source/module_hamilt_lcao/module_gint/gint_fvl.cpp
@@ -1,9 +1,7 @@
 #include "gint_k.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h" // mohan add 2021-01-30
-
-#include "module_base/ylm.h"
 #include "module_base/timer.h"
+#include "module_base/ylm.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 void Gint::gint_kernel_force(
 	const int na_grid,

diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp
@@ -4,13 +4,12 @@
 #include "gint_gamma.h"
 #include "gint_tools.h"
 #include "grid_technique.h"
-#include "module_basis/module_ao/ORB_read.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_base/blas_connector.h"
 #include "module_base/memory.h"
 #include "module_base/timer.h"
-
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h" // mohan add 2021-01-30
+#include "module_basis/module_ao/ORB_read.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/local_orbital_wfc.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 #ifdef _OPENMP
 #include <omp.h>

diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp
@@ -1,15 +1,14 @@
-#include "module_base/global_function.h"
-#include "module_base/global_variable.h"
-#include "module_base/parallel_reduce.h"
 #include "gint_k.h"
-#include "module_basis/module_ao/ORB_read.h"
 #include "grid_technique.h"
-#include "module_base/ylm.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h" // mohan add 2021-01-30
+#include "module_base/global_function.h"
+#include "module_base/global_variable.h"
 #include "module_base/memory.h"
+#include "module_base/parallel_reduce.h"
 #include "module_base/timer.h"
 #include "module_base/tool_threading.h"
+#include "module_base/ylm.h"
+#include "module_basis/module_ao/ORB_read.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 void Gint_k::allocate_pvdpR(void)
 {

diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp
@@ -1,16 +1,16 @@
-#include "module_base/global_function.h"
-#include "module_base/global_variable.h"
-#include "module_base/parallel_reduce.h"
 #include "gint_k.h"
-#include "module_basis/module_ao/ORB_read.h"
 #include "grid_technique.h"
-#include "module_base/ylm.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h" // mohan add 2021-01-30
+#include "module_base/global_function.h"
+#include "module_base/global_variable.h"
+#include "module_base/libm/libm.h"
 #include "module_base/memory.h"
+#include "module_base/parallel_reduce.h"
 #include "module_base/timer.h"
 #include "module_base/tool_threading.h"
-#include "module_base/libm/libm.h"
+#include "module_base/ylm.h"
+#include "module_basis/module_ao/ORB_read.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 void Gint_k::allocate_pvpR(void)
 {

diff --git a/source/module_hamilt_lcao/module_gint/gint_k_sparse.cpp b/source/module_hamilt_lcao/module_gint/gint_k_sparse.cpp
@@ -1,14 +1,14 @@
+#include "gint_k.h"
+#include "grid_technique.h"
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
+#include "module_base/memory.h"
 #include "module_base/parallel_reduce.h"
-#include "gint_k.h"
-#include "module_basis/module_ao/ORB_read.h"
-#include "grid_technique.h"
+#include "module_base/timer.h"
 #include "module_base/ylm.h"
+#include "module_basis/module_ao/ORB_read.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h" // mohan add 2021-01-30
-#include "module_base/memory.h"
-#include "module_base/timer.h"
 
 void Gint_k::distribute_pvpR_sparseMatrix(
     const int current_spin,