Refactor: move wf_atomic and wavefunc files

source/module_esolver/esolver_ks.h

@@ -5,7 +5,7 @@
 #include "module_cell/klist.h"
 #include "module_elecstate/module_charge/charge_mixing.h"
 #include "module_hamilt_general/hamilt.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "module_hsolver/hsolver.h"
 #include "module_io/cal_test.h"
 #include "module_psi/psi.h"

source/module_hamilt_pw/hamilt_pwdft/CMakeLists.txt

@@ -26,8 +26,6 @@ list(APPEND objects
     VL_in_pw.cpp
     VNL_in_pw.cpp
     VNL_grad_pw.cpp
-    wavefunc.cpp
-    wf_atomic.cpp
     structure_factor.cpp
     structure_factor_k.cpp
     soc.cpp

source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp

@@ -13,7 +13,7 @@
 #include "module_base/timer.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 
 pseudopot_cell_vnl::pseudopot_cell_vnl()
 {

source/module_hsolver/hsolver.h

@@ -4,7 +4,7 @@
 #include "module_base/macros.h"
 #include "module_elecstate/elecstate.h"
 #include "module_hamilt_general/hamilt.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "module_hamilt_pw/hamilt_stodft/sto_wf.h"
 #include "module_psi/psi.h"
 

source/module_hsolver/hsolver_lcaopw.cpp

@@ -7,7 +7,7 @@
 #include "module_elecstate/elecstate_pw.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "module_hsolver/diago_iter_assist.h"
 #include "module_parameter/parameter.h"
 

source/module_hsolver/hsolver_pw.cpp

@@ -5,7 +5,7 @@
 #include "module_base/tool_quit.h"
 #include "module_elecstate/elecstate_pw.h"
 #include "module_hamilt_general/hamilt.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "module_hsolver/diag_comm_info.h"
 #include "module_hsolver/diago_bpcg.h"
 #include "module_hsolver/diago_cg.h"

source/module_hsolver/hsolver_pw.h

@@ -4,7 +4,7 @@
 #include "hsolver.h"
 #include "module_base/macros.h"
 #include "module_basis/module_pw/pw_basis_k.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 
 namespace hsolver
 {

source/module_hsolver/test/hsolver_pw_sup.h

@@ -183,7 +183,7 @@ template class DiagoIterAssist<std::complex<double>, base_device::DEVICE_CPU>;
 
 } // namespace hsolver
 
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 namespace hamilt {
 
 template <>

source/module_hsolver/test/hsolver_supplementary_mock.h

@@ -1,6 +1,6 @@
 #pragma once
 #include "module_elecstate/elecstate.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 
 namespace elecstate
 {

source/module_io/test/for_testing_input_conv.h

@@ -16,7 +16,7 @@
 #include "module_hamilt_lcao/module_tddft/td_velocity.h"
 #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"
 #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "module_hsolver/hsolver_lcao.h"
 #include "module_io/berryphase.h"
 #include "module_io/restart.h"

source/module_io/write_dos_lcao.cpp

@@ -8,7 +8,7 @@
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "write_orb_info.h"
 
 #include <sys/time.h>

source/module_psi/CMakeLists.txt

@@ -8,6 +8,8 @@ add_library(
     psi_overall_init
     OBJECT
     psi_init.cpp
+    wavefunc.cpp
+    wf_atomic.cpp
 )
 
 add_library(

source/module_psi/psi_init.h

@@ -1,7 +1,7 @@
 #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_WFINIT_H
 #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_WFINIT_H
 #include "module_hamilt_general/hamilt.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "module_psi/psi_initializer.h"
 
 namespace psi

source/module_hamilt_pw/hamilt_pwdft/wavefunc.h → source/module_psi/wavefunc.h

@@ -6,7 +6,7 @@
 #include "module_base/global_variable.h"
 #include "module_base/matrix.h"
 #include "module_hamilt_general/hamilt.h"
-#include "wf_atomic.h"
+#include "module_psi/wf_atomic.h"
 
 class wavefunc : public WF_atomic
 {

source/module_hamilt_pw/hamilt_pwdft/wf_atomic.cpp → source/module_psi/wf_atomic.cpp

@@ -5,10 +5,11 @@
 #include "module_base/math_sphbes.h"
 #include "module_base/math_polyint.h"
 #include "module_base/math_ylmreal.h"
-#include "module_hamilt_pw/hamilt_pwdft/soc.h"
-#include <complex>
 #include "module_base/timer.h"
 #include "module_base/tool_quit.h"
+#include "module_hamilt_pw/hamilt_pwdft/soc.h"
+
+#include <complex>
 
 WF_atomic::WF_atomic()
 {

source/module_hamilt_pw/hamilt_pwdft/wf_atomic.h → source/module_psi/wf_atomic.h

@@ -6,8 +6,9 @@
 #include "module_base/global_variable.h"
 #include "module_base/realarray.h"
 #include "module_basis/module_pw/pw_basis_k.h"
+#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
+
 #include "module_psi/psi.h"
-#include "structure_factor.h"
 
 class WF_atomic
 {
@@ -33,7 +34,7 @@ class WF_atomic
 
     void init_at_1(Structure_Factor *sf_in); // from init_at_1.f90
 
-    void print_PAOs(void)const;
+    void print_PAOs()const;
 
     public: //template change to public, will be refactor later. added by zhengdy 20230302
     int *irindex = nullptr;

source/module_ri/exx_lip.hpp

@@ -13,7 +13,7 @@
 #include "module_base/vector3.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_cell/klist.h"
-#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_psi/wavefunc.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h"
 #include "module_base/lapack_connector.h"
 #include "module_base/parallel_global.h"