deepmodeling · mohanchen · Jul 23, 2026 · Jul 23, 2026 · Jul 23, 2026 · Jul 23, 2026
diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
@@ -615,7 +615,7 @@ target_link_libraries(
     cell
     parameter
     psi_overall_init
-    psi_initializer
+    psi_init
     psi
     dftu
     deltaspin

diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -443,7 +443,7 @@ 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\

diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp
@@ -70,7 +70,7 @@ pseudopot_cell_vnl::pseudopot_cell_vnl()
 pseudopot_cell_vnl::~pseudopot_cell_vnl()
 {
 }
-Soc::~Soc()
+SocBase::~SocBase()
 {
 }
 Fcoef::~Fcoef()

diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp
@@ -73,7 +73,7 @@ pseudopot_cell_vnl::pseudopot_cell_vnl()
 pseudopot_cell_vnl::~pseudopot_cell_vnl()
 {
 }
-Soc::~Soc()
+SocBase::~SocBase()
 {
 }
 Fcoef::~Fcoef()

diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp
@@ -93,7 +93,7 @@ void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_p
       this->locpp, this->ppcell, this->vsep_cell, this->pw_wfc, this->pw_rho,
       this->pw_rhod, this->pw_big, 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");
 
@@ -143,7 +143,18 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
 
     if (ucell.cell_parameter_updated)
     {
-        this->stp.p_psi_init->prepare_init(PARAM.inp.pw_seed);
+        this->stp.p_psi_init->prepare_init(PARAM.inp.pw_seed,
+                                            PARAM.globalv.nbands_l,
+                                            PARAM.inp.nspin,
+                                            PARAM.globalv.nqx,
+                                            PARAM.globalv.dq,
+                                            PARAM.globalv.domag,
+                                            PARAM.globalv.domag_z,
+                                            PARAM.inp.pseudo_mesh,
+                                            PARAM.inp.orbital_dir,
+                                            PARAM.globalv.global_readin_dir,
+                                            PARAM.globalv.ks_run,
+                                            PARAM.globalv.npol);
     }
 
     //! Init Hamiltonian (cell changed)
@@ -168,7 +179,16 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
 	      this->pw_wfc, this->pw_rhod, PARAM.globalv.global_out_dir, PARAM.inp);
 
     // setup psi (electronic wave functions)
-    this->stp.init(this->p_hamilt);
+    this->stp.init(this->p_hamilt,
+                     PARAM.inp.device,
+                     PARAM.inp.precision,
+                     PARAM.inp.ks_solver,
+                     PARAM.inp.bndpar,
+                     PARAM.inp.use_k_continuity,
+                     PARAM.inp.calculation,
+                     PARAM.inp.mem_saver,
+                     PARAM.globalv.npol,
+                     PARAM.globalv.ks_run);
 
     //! Setup EXX helper for Hamiltonian and psi
     exx_helper->before_scf(this->p_hamilt, this->stp.template get_psi_t<T, Device>(), PARAM.inp);

diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp
@@ -8,7 +8,7 @@
 #include "source_hamilt/module_xc/xc_functional.h"
 #include "source_pw/module_pwdft/vl_pw.h"
 #include "source_pw/module_pwdft/vnl_pw.h"
-#include "source_pw/module_pwdft/soc.h"
+#include "source_psi/soc_base.h"
 #include "source_io/module_parameter/parameter.h"
 // mock functions for testing
 int XC_Functional::func_type = 1;
@@ -115,7 +115,7 @@ void pseudopot_cell_vnl::getvnl<double, base_device::DEVICE_CPU>(base_device::DE
                                                                  std::complex<double>*) const
 {
 }
-Soc::~Soc()
+SocBase::~SocBase()
 {
 }
 Fcoef::~Fcoef()

diff --git a/source/source_io/module_ctrl/ctrl_output_pw.h b/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
 {

diff --git a/source/source_io/module_parameter/read_input_item_postprocess.cpp b/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")

diff --git a/source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp b/source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp
@@ -41,11 +41,12 @@ void toWannier90_LCAO_IN_PW::calculate(
 {
     this->ParaV = pv;
 
-    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, sf);
+    this->psi_initer_ = nao_initer;
+    this->psi_initer_->initialize(wfcpw_ptr, &ucell, kv.ik2iktot, kv.get_nkstot(), 1, 0, 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;

diff --git a/source/source_io/module_wannier/to_wannier90_lcao_in_pw.h b/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;
 

diff --git a/source/source_io/test/for_testing_input_conv.h b/source/source_io/test/for_testing_input_conv.h
@@ -107,7 +107,7 @@ pseudopot_cell_vnl::pseudopot_cell_vnl()
 pseudopot_cell_vnl::~pseudopot_cell_vnl()
 {
 }
-Soc::~Soc()
+SocBase::~SocBase()
 {
 }
 Fcoef::~Fcoef()

diff --git a/source/source_io/test/for_testing_klist.h b/source/source_io/test/for_testing_klist.h
@@ -30,7 +30,7 @@ pseudopot_cell_vl::pseudopot_cell_vl(){}
 pseudopot_cell_vl::~pseudopot_cell_vl(){}
 pseudopot_cell_vnl::pseudopot_cell_vnl(){}
 pseudopot_cell_vnl::~pseudopot_cell_vnl(){}
-Soc::~Soc()
+SocBase::~SocBase()
 {
 }
 Fcoef::~Fcoef()

diff --git a/source/source_lcao/module_deepks/test/CMakeLists.txt b/source/source_lcao/module_deepks/test/CMakeLists.txt
@@ -37,7 +37,6 @@ set(DEEPKS_UNIT_COMMON_SOURCES
     ../../../source_cell/read_pp_blps.cpp
     ../../../source_cell/sep.cpp
     ../../../source_cell/sep_cell.cpp
-    ../../../source_pw/module_pwdft/soc.cpp
     ../../../source_io/module_output/sparse_matrix.cpp
     ../../../source_cell/read_pseudo.cpp
     ../../../source_estate/param_update.cpp

diff --git a/source/source_lcao/module_rdmft/CMakeLists.txt b/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)

diff --git a/source/source_lcao/module_ri/exx_lip.hpp b/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"

diff --git a/source/source_lcao/module_rt/test/CMakeLists.txt b/source/source_lcao/module_rt/test/CMakeLists.txt
@@ -52,5 +52,5 @@ AddTest(
           ../../../source_io/module_hs/cal_r_overlap_R.cpp
           ../../../source_io/module_hs/single_R_io.cpp
           ../../../source_io/module_hs/rr_sparse_writer.cpp
-          ../../../source_pw/module_pwdft/soc.cpp
+          ../../../source_psi/soc_base.cpp
 )
diff --git a/source/source_lcao/setup_nonlocal.cpp b/source/source_lcao/setup_nonlocal.cpp
@@ -4,7 +4,7 @@
 #include "source_io/module_parameter/parameter.h"
 
 #ifdef __LCAO
-#include "source_pw/module_pwdft/soc.h"
+#include "source_psi/soc_base.h"
 // mohan add 2013-08-02
 // In order to get rid of the read in file .NONLOCAL.
 
@@ -53,7 +53,7 @@ void InfoNonlocal::Set_NonLocal(const int& it,
     {
         lmaxkb = std::max(lmaxkb, atom->ncpp.lll[ibeta]);
     }
-    Soc soc;
+    SocBase soc;
     if (atom->ncpp.has_so)
     {
         soc.rot_ylm(lmaxkb);

diff --git a/source/source_psi/CMakeLists.txt b/source/source_psi/CMakeLists.txt
@@ -2,6 +2,7 @@ add_library(
     psi
     OBJECT
     psi.cpp
+    soc_base.cpp
 )
 
 add_library(
@@ -13,9 +14,9 @@ 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 +28,7 @@ add_library(
 
 if(ENABLE_COVERAGE)
   add_coverage(psi)
-  add_coverage(psi_initializer)
+  add_coverage(psi_init)
 endif()
 
 if (BUILD_TESTING)

diff --git a/source/source_psi/psi_initializer.cpp → source/source_psi/psi_base.cpp b/source/source_psi/psi_initializer.cpp → source/source_psi/psi_base.cpp
@@ -1,5 +1,11 @@
-#include "psi_initializer.h"
+#include "psi_base.h"
 
+#include <vector>
+#include <cassert>
+#include <cstdlib>
+
+#include "source_cell/unitcell.h"
+#include "source_basis/module_pw/pw_basis_k.h"
 #include "source_base/parallel_global.h"
 // basic functions support
 #include "source_base/timer.h"
@@ -13,38 +19,42 @@
 #endif
 
 template <typename T>
-void psi_initializer<T>::initialize(const Structure_Factor* sf,
-                                    const ModulePW::PW_Basis_K* pw_wfc,
+void psi_base<T>::initialize(const ModulePW::PW_Basis_K* pw_wfc,
                                     const UnitCell* p_ucell,
-                                    const K_Vectors* p_kv_in,
+                                    const std::vector<int>& ik2iktot,
+                                    const int& nkstot,
                                     const int& random_seed,
-                                    const pseudopot_cell_vnl* p_pspot_nl,
-                                    const int& rank)
+                                    const int& lmaxkb,
+                                    const int& rank,
+                                    const int& npol,
+                                    const int& nbands)
 {
-    this->sf_ = sf;
     this->pw_wfc_ = pw_wfc;
     this->p_ucell_ = p_ucell;
-    this->p_kv = p_kv_in;
+    this->ik2iktot_ = ik2iktot;
+    this->nkstot_ = nkstot;
     this->random_seed_ = random_seed;
-    this->p_pspot_nl_ = p_pspot_nl;
+    this->lmaxkb_ = lmaxkb;
+    this->npol_ = npol;
+    this->nbands_ = nbands;
 }
 
 template <typename T>
-void psi_initializer<T>::random_t(T* psi, const int iw_start, const int iw_end, const int ik, const int mode)
+void psi_base<T>::random_t(T* psi, const int iw_start, const int iw_end, const int ik, const int mode)
 {
     ModuleBase::timer::start("psi_init", "random_t");
     assert(mode <= 1);
     assert(iw_start >= 0);
     const int ng = this->pw_wfc_->npwk[ik];
     const int npwk_max = this->pw_wfc_->npwk_max;
-    const int npol = PARAM.globalv.npol;
+    const int npol = this->npol_;
 
     // If random seed is specified, then generate random wavefunction satisfying that
     // it can generate the same results using different number of processors.
     if (this->random_seed_ > 0) // qianrui add 2021-8-13
     {
 #ifdef __MPI
-        srand(unsigned(this->random_seed_ + this->p_kv->ik2iktot[ik]));
+        srand(unsigned(this->random_seed_ + this->ik2iktot_[ik]));
 #else
         srand(unsigned(this->random_seed_ + ik));
 #endif
@@ -184,7 +194,7 @@ void psi_initializer<T>::random_t(T* psi, const int iw_start, const int iw_end,
 
 #ifdef __MPI
 template <typename T>
-void psi_initializer<T>::stick_to_pool(Real* stick, const int& ir, Real* out) const
+void psi_base<T>::stick_to_pool(Real* stick, const int& ir, Real* out) const
 {
     ModuleBase::timer::start("psi_init", "stick_to_pool");
     MPI_Status ierror;
@@ -211,7 +221,7 @@ void psi_initializer<T>::stick_to_pool(Real* stick, const int& ir, Real* out) co
         }
         else
         {
-            ModuleBase::WARNING_QUIT("psi_initializer", "stick_to_pool: Real type not supported");
+            ModuleBase::WARNING_QUIT("psi_base", "stick_to_pool: Real type not supported");
         }
         for (int iz = 0; iz < nz; iz++)
         {
@@ -230,7 +240,7 @@ void psi_initializer<T>::stick_to_pool(Real* stick, const int& ir, Real* out) co
         }
         else
         {
-            ModuleBase::WARNING_QUIT("psi_initializer", "stick_to_pool: Real type not supported");
+            ModuleBase::WARNING_QUIT("psi_base", "stick_to_pool: Real type not supported");
         }
     }
 
@@ -240,8 +250,8 @@ void psi_initializer<T>::stick_to_pool(Real* stick, const int& ir, Real* out) co
 #endif
 
 // explicit instantiation
-template class psi_initializer<std::complex<double>>;
-template class psi_initializer<std::complex<float>>;
+template class psi_base<std::complex<double>>;
+template class psi_base<std::complex<float>>;
 // gamma point calculation
-template class psi_initializer<double>;
-template class psi_initializer<float>;
+template class psi_base<double>;
+template class psi_base<float>;