Refactor source_psi, remove some unnecessary dependency (deepmodeling#7675)

* remove some PARAM in source_psi

* remove the dependency on klist.cpp

* move psi_initializer to psi_base

* remove nonlocal pseudopotential dependency

* update

* update

* some small updates

* fix a bug

* fix another bug

* update

* update atomic

* update

* remove parameter.h

* update psi init tests

* update

* update source_psi documents

* delete useless terms

* update ik2iktot

* refactor nkstot and lmaxkb parameters

* remove useless variables

* update

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

source/CMakeLists.txt

@@ -679,7 +679,7 @@ target_link_libraries(
     cell
     parameter
     psi_overall_init
-    psi_initializer
+    psi_init
     psi
     dftu
     deltaspin

source/Makefile.Objects

@@ -455,7 +455,7 @@ OBJS_ORBITAL=ORB_atomic.o\
 
 OBJS_PSI=psi.o\
 
-OBJS_PSI_INITIALIZER=psi_initializer.o\
+OBJS_PSI_INITIALIZER=psi_base.o\
                      psi_init_random.o\
                      psi_init_file.o\
                      psi_init_atomic.o\

source/source_esolver/esolver_ks_pw.cpp

@@ -92,7 +92,7 @@ void ESolver_KS_PW<T, Device>::before_all_runners(BaseCell& basecell, const Inpu
                                this->solvent,
                                inp);
 
-    this->stp.before_runner(ucell, this->kv, this->sf, *this->pw_wfc, this->ppcell, PARAM.inp);
+    this->stp.before_runner(ucell, this->kv, this->sf, *this->pw_wfc, this->ppcell.lmaxkb, PARAM.inp);
 
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT BASIS");
 

source/source_io/module_ctrl/ctrl_output_pw.h

@@ -4,7 +4,9 @@
 #include "source_base/module_device/device.h" // use Device
 #include "source_psi/psi.h"                   // define psi
 #include "source_estate/elecstate_lcao.h"     // use pelec
-#include "source_psi/setup_psi_pw.h" // use Setup_Psi class
+#include "source_psi/setup_psi_pw.h"          // use Setup_Psi class
+
+class pseudopot_cell_vnl;
 
 namespace ModuleIO
 {

source/source_io/module_parameter/read_input_item_postprocess.cpp

@@ -403,7 +403,7 @@ void ReadInput::item_postprocess()
 
                        In the future lcao_in_pw will have its own ESolver.
 
-                       2023/12/22 use new psi_initializer to expand numerical
+                       2023/12/22 use new psi_base to expand numerical
                       atomic orbitals, ykhuang
                    */
             if (para.input.towannier90 && para.input.basis_type == "lcao_in_pw")

source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp

@@ -44,8 +44,10 @@ void toWannier90_LCAO_IN_PW::calculate(
     Structure_Factor* sf_ptr = const_cast<Structure_Factor*>(&sf);
     ModulePW::PW_Basis_K* wfcpw_ptr = const_cast<ModulePW::PW_Basis_K*>(wfcpw);
     delete this->psi_initer_;
-    this->psi_initer_ = new psi_init_nao<std::complex<double>>();
-    this->psi_initer_->initialize(sf_ptr, wfcpw_ptr, &ucell, &kv, 1, nullptr, GlobalV::MY_RANK);
+    psi_init_nao<std::complex<double>>* nao_initer = new psi_init_nao<std::complex<double>>();
+    nao_initer->prepare_params(PARAM.globalv.nqx, PARAM.globalv.dq, PARAM.inp.nspin, PARAM.inp.orbital_dir);
+    this->psi_initer_ = nao_initer;
+    this->psi_initer_->initialize(sf_ptr, wfcpw_ptr, &ucell, kv.ik2iktot, 1, GlobalV::MY_RANK, PARAM.globalv.npol, PARAM.inp.nbands);
     this->psi_initer_->tabulate();
     delete this->psi;
     const int nks_psi = (PARAM.inp.calculation == "nscf" && PARAM.inp.mem_saver == 1)? 1 : wfcpw->nks;

source/source_io/module_wannier/to_wannier90_lcao_in_pw.h

@@ -21,7 +21,7 @@
 
 #ifdef __LCAO
 #include "source_basis/module_ao/parallel_orbitals.h"
-#include "source_psi/psi_initializer.h"
+#include "source_psi/psi_base.h"
 
 class toWannier90_LCAO_IN_PW : public toWannier90_PW
 {
@@ -59,7 +59,7 @@ class toWannier90_LCAO_IN_PW : public toWannier90_PW
   protected:
     const Parallel_Orbitals* ParaV = nullptr;
     /// @brief psi initializer for expanding nao in planewave basis
-    psi_initializer<std::complex<double>>* psi_initer_ = nullptr;
+    psi_base<std::complex<double>>* psi_initer_ = nullptr;
 
     psi::Psi<std::complex<double>, base_device::DEVICE_CPU>* psi = nullptr;
 

source/source_lcao/module_rdmft/CMakeLists.txt

@@ -11,7 +11,7 @@ endif()
 
 # if(ENABLE_COVERAGE)
 #   add_coverage(psi)
-#   add_coverage(psi_initializer)
+#   add_coverage(psi_init)
 # endif()
 
 # if (BUILD_TESTING)

source/source_lcao/module_ri/exx_lip.hpp

@@ -19,7 +19,7 @@
 #include "source_estate/elecstate.h"
 #include "source_basis/module_pw/pw_basis_k.h"
 #include "source_cell/module_symmetry/symmetry.h"
-#include "source_psi/psi_initializer.h"
+#include "source_psi/psi_base.h"
 #include "source_pw/module_pwdft/structure_factor.h"
 #include "source_base/tool_title.h"
 #include "source_base/timer.h"

source/source_psi/CMakeLists.txt

@@ -13,9 +13,9 @@ add_library(
 )
 
 add_library(
-  psi_initializer
+  psi_init
   OBJECT
-  psi_initializer.cpp
+  psi_base.cpp
   psi_init_random.cpp
   psi_init_file.cpp
   psi_init_atomic.cpp
@@ -27,7 +27,7 @@ add_library(
 
 if(ENABLE_COVERAGE)
   add_coverage(psi)
-  add_coverage(psi_initializer)
+  add_coverage(psi_init)
 endif()
 
 if (BUILD_TESTING)