solve conflicts

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -2982,7 +2982,7 @@ These variables are relevant when using hybrid functionals with *[basis_type](#b
 - **Type**: Real
 - **Availability**: *[calculation](#calculation)==gen_opt_abfs*
 - **Description**: The threshold when solving for the zeros of spherical Bessel functions. A reasonable choice is 1e-12.
-- **Default**: 0
+- **Default**: 1E-12
 
 ### exx_real_number
 

source/Makefile.Objects

@@ -29,7 +29,7 @@ VPATH=./src_global:\
 ./source_base/module_mixing:\
 ./source_md:\
 ./source_basis/module_pw:\
-./source_basis/module_pw/module_fft:\
+./source_base/module_fft:\
 ./source_esolver:\
 ./source_hsolver:\
 ./source_hsolver/kernels:\
@@ -202,6 +202,8 @@ OBJS_CELL=atom_pseudo.o\
     bcast_cell.o\
     read_stru.o\
     read_atom_species.o\
+    sep.o\
+    sep_cell.o\
 
 OBJS_DEEPKS=LCAO_deepks.o\
         deepks_basic.o\
@@ -220,7 +222,7 @@ OBJS_DEEPKS=LCAO_deepks.o\
         deepks_phialpha.o\
         LCAO_deepks_io.o\
         LCAO_deepks_interface.o\
-        
+
 
 OBJS_ELECSTAT=elecstate.o\
     elecstate_energy_terms.o\
@@ -246,6 +248,7 @@ OBJS_ELECSTAT=elecstate.o\
     cal_nelec_nband.o\
     read_pseudo.o\
     cal_wfc.o\
+    pot_sep.o\
 
 OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
       elecstate_lcao_cal_tau.o\
@@ -334,6 +337,8 @@ OBJS_HAMILT=hamilt_pw.o\
     op_exx_pw.o\
     ekinetic_pw.o\
     ekinetic_op.o\
+    exx_pw_ace.o\
+    exx_pw_pot.o\
     hpsi_norm_op.o\
     veff_pw.o\
     veff_op.o\
@@ -395,7 +400,7 @@ OBJS_HSOLVER=diago_cg.o\
     diag_const_nums.o\
     diag_hs_para.o\
     diago_pxxxgvx.o\
-    
+
 OBJS_HSOLVER_LCAO=hsolver_lcao.o\
       diago_scalapack.o\
       diago_lapack.o\
@@ -413,7 +418,7 @@ OBJS_HSOLVER_PEXSI=diago_pexsi.o\
       dist_bcd_matrix.o\
       dist_ccs_matrix.o\
       dist_matrix_transformer.o\
-      
+
 OBJS_MD=fire.o\
     langevin.o\
     md_base.o\
@@ -488,7 +493,7 @@ OBJS_RELAXATION=bfgs_basic.o\
     lbfgs.o\
     matrix_methods.o\
     line_search.o\
-    
+
 
 OBJS_SURCHEM=surchem.o\
     H_correction_pw.o\
@@ -688,7 +693,7 @@ OBJS_PARALLEL=parallel_common.o\
     parallel_kpoints.o\
     parallel_reduce.o\
     parallel_device.o
-      
+
 OBJS_SRCPW=H_Ewald_pw.o\
     dnrm2.o\
     VL_in_pw.o\
@@ -752,7 +757,8 @@ OBJS_SRCPW=H_Ewald_pw.o\
     sto_elecond.o\
     sto_dos.o\
     onsite_projector.o\
-    onsite_proj_tools.o
+    onsite_proj_tools.o\
+    VSep_in_pw.o
 
 OBJS_VDW=vdw.o\
     vdwd2_parameters.o\

source/source_base/kernels/dsp/dsp_connector.cpp

@@ -290,7 +290,8 @@ void zgemm_mth_(const char* transa,
                      c,
                      *ldc,
                      cluster_id);
-
+    free_ht(alp);
+    free_ht(bet);
 } // zgemm that needn't malloc_ht or free_ht
 
 void cgemm_mth_(const char* transa,

source/source_basis/module_pw/module_fft/fft_base.h renamed to source/source_base/module_fft/fft_base.h

@@ -2,7 +2,7 @@
 #define FFT_BASE_H
 
 #include <complex>
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 class FFT_BASE
@@ -160,5 +160,5 @@ template FFT_BASE<float>::FFT_BASE();
 template FFT_BASE<double>::FFT_BASE();
 template FFT_BASE<float>::~FFT_BASE();
 template FFT_BASE<double>::~FFT_BASE();
-} // namespace ModulePW
+} // namespace ModuleBase
 #endif // FFT_BASE_H

source/source_basis/module_pw/module_fft/fft_bundle.cpp renamed to source/source_base/module_fft/fft_bundle.cpp

@@ -19,7 +19,7 @@ std::unique_ptr<FFT_BASE> make_unique(Args&&... args)
 {
     return std::unique_ptr<FFT_BASE>(new FFT_BASE(std::forward<Args>(args)...));
 }
-namespace ModulePW
+namespace ModuleBase
 {
 FFT_Bundle::~FFT_Bundle()
 {
@@ -296,4 +296,4 @@ std::complex<double>* FFT_Bundle::get_auxr_3d_data() const
 {
     return fft_double->get_auxr_3d_data();
 }
-} // namespace ModulePW
+} // namespace ModuleBase

source/source_basis/module_pw/module_fft/fft_bundle.h renamed to source/source_base/module_fft/fft_bundle.h

@@ -5,7 +5,7 @@
 #include "fft_cpu.h"
 
 #include <memory>
-namespace ModulePW
+namespace ModuleBase
 {
 class FFT_Bundle
 {
@@ -216,5 +216,5 @@ struct FFT_Guard
       }
   };
 
-} // namespace ModulePW
+} // namespace ModuleBase
 #endif // FFT_H

source/source_basis/module_pw/module_fft/fft_cpu.cpp renamed to source/source_base/module_fft/fft_cpu.cpp

@@ -1,6 +1,6 @@
 #include "fft_cpu.h"
 #include "fftw3.h"
-namespace ModulePW
+namespace ModuleBase
 {
 
 template <typename FPTYPE>

source/source_basis/module_pw/module_fft/fft_cpu.h renamed to source/source_base/module_fft/fft_cpu.h

@@ -3,7 +3,7 @@
 
 #include "fft_base.h"
 #include "fftw3.h"
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 class FFT_CPU : public FFT_BASE<FPTYPE>

source/source_basis/module_pw/module_fft/fft_cpu_float.cpp renamed to source/source_base/module_fft/fft_cpu_float.cpp

@@ -1,6 +1,6 @@
 #include "fft_cpu.h"
 
-namespace ModulePW
+namespace ModuleBase
 {
 template <>
 void FFT_CPU<float>::setupFFT()

source/source_basis/module_pw/module_fft/fft_cuda.cpp renamed to source/source_base/module_fft/fft_cuda.cpp

@@ -3,7 +3,7 @@
 #include "source_base/module_device/memory_op.h"
 #include "source_pw/module_pwdft/global.h"
 
-namespace ModulePW
+namespace ModuleBase
 {
 template <typename FPTYPE>
 void FFT_CUDA<FPTYPE>::initfft(int nx_in, int ny_in, int nz_in)
@@ -111,4 +111,4 @@ template FFT_CUDA<float>::FFT_CUDA();
 template FFT_CUDA<float>::~FFT_CUDA();
 template FFT_CUDA<double>::FFT_CUDA();
 template FFT_CUDA<double>::~FFT_CUDA();
-} // namespace ModulePW
+} // namespace ModuleBase