Refactor source_psi, remove some unnecessary dependency

source/CMakeLists.txt

@@ -678,7 +678,7 @@ target_link_libraries(
     cell
     parameter
     psi_overall_init
-    psi_initializer
+    psi_init
     psi
     dftu
     deltaspin

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\

source/source_esolver/esolver_ks_pw.cpp

@@ -100,7 +100,7 @@ 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, 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;

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)

source/source_psi/psi_initializer.cpp → source/source_psi/psi_base.cpp

@@ -1,5 +1,12 @@
-#include "psi_initializer.h"
+#include "psi_base.h"
 
+#include <vector>
+#include <cassert>
+#include <cstdlib>
+
+#include "source_pw/module_pwdft/structure_factor.h"
+#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 +20,44 @@
 #endif
 
 template <typename T>
-void psi_initializer<T>::initialize(const Structure_Factor* sf,
+void psi_base<T>::initialize(const Structure_Factor* sf,
                                     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 +197,7 @@ 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 +224,7 @@ 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 +243,7 @@ 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 +253,8 @@ 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>;

source/source_psi/psi_initializer.h → source/source_psi/psi_base.h

@@ -1,68 +1,71 @@
-#ifndef PSI_INITIALIZER_H
-#define PSI_INITIALIZER_H
-// data structure support
-#include "source_basis/module_pw/pw_basis_k.h" // for kpoint related data structure
-#include "source_pw/module_pwdft/vnl_pw.h"
+#ifndef PSI_BASE_H
+#define PSI_BASE_H
+#include "source_basis/module_pw/pw_basis_k.h"
 #include "source_pw/module_pwdft/structure_factor.h"
-#include "source_psi/psi.h" // for psi data structure
-// smart pointer for auto-memory management
+#include "source_psi/psi.h" 
 #include <memory>
-// numerical algorithm support
 #ifdef __MPI
 #include <mpi.h>
 #endif
 #include "source_base/macros.h"
-#include "source_cell/klist.h"
+#include "source_cell/unitcell.h"
 
 #include <type_traits>
+#include <vector>
+
+using namespace std;
+
 /*
-Psi (planewave based wavefunction) initializer
+Psi (planewave based wavefunction) base class
 Auther: Kirk0830
 Institute: AI for Science Institute, BEIJING
 
 This class is used to allocate memory and give initial guess for psi
 therefore only double datatype is needed to be supported.
 Following methods are available:
     1. file: use wavefunction file to initialize psi
-             implemented in psi_initializer_file.h
+             implemented in psi_init_file.h
     2. random: use random number to initialize psi
-               implemented in psi_initializer_random.h
+               implemented in psi_init_random.h
     3. atomic: use pseudo-wavefunction in pseudopotential file to initialize psi
-               implemented in psi_initializer_atomic.h
+               implemented in psi_init_atomic.h
     4. atomic+random: mix 'atomic' with some random numbers to initialize psi
     5. nao: use numerical orbitals to initialize psi
-            implemented in psi_initializer_nao.h
+            implemented in psi_init_nao.h
     6. nao+random: mix 'nao' with some random numbers to initialize psi
 
 To use:
 - WAVEFUNCTION INITIALIZATION
 A practical example would be in ESolver_KS_PW, because polymorphism is achieved by
 pointer, while a raw pointer is risky, therefore std::unique_ptr is a better
 choice.
-1. new a std::unique_ptr<psi_initializer<T> with specific derived class
-2. initialize() to link psi_initializer with external data and methods
+1. new a std::unique_ptr<psi_base<T> with specific derived class
+2. initialize() to link psi_base with external data and methods
 3. tabulate() to calculate the interpolate table
 4. init_psig() to calculate projection of atomic radial function onto planewave basis
 In summary:
 new->initialize->tabulate->init_psig
 */
 template <typename T>
-class psi_initializer
+class psi_base
 {
   private:
     using Real = typename GetTypeReal<T>::type;
 
   public:
-    psi_initializer(){};
-    virtual ~psi_initializer(){};
-    /// @brief initialize the psi_initializer with external data and methods
-    virtual void initialize(const Structure_Factor*,             //< structure factor
-                            const ModulePW::PW_Basis_K*,         //< planewave basis
-                            const UnitCell*,                     //< unit cell
-                            const K_Vectors* = nullptr,          //< parallel kpoints
-                            const int& = 1,                      //< random seed
-                            const pseudopot_cell_vnl* = nullptr, //< nonlocal pseudopotential
-                            const int& = 0);                     //< rank
+    psi_base(){};
+    virtual ~psi_base(){};
+    /// @brief initialize the psi_base with external data and methods
+    virtual void initialize(const Structure_Factor* sf,             //< structure factor
+                            const ModulePW::PW_Basis_K* pw_wfc,         //< planewave basis
+                            const UnitCell* p_ucell,                     //< unit cell
+                            const std::vector<int>& ik2iktot,             //< ik2iktot: local->global k-point mapping
+                            const int& nkstot,                          //< nkstot: total number of k-points
+                            const int& random_seed,                      //< random seed
+                            const int& lmaxkb,                          //< lmaxkb: max angular momentum for non-local projectors
+                            const int& rank,                            //< rank
+                            const int& npol,                            //< npol
+                            const int& nbands);                         //< nbands
 
     /// @brief CENTRAL FUNCTION: calculate the interpolate table if needed
     virtual void tabulate()
@@ -112,6 +115,7 @@ class psi_initializer
     }
 
   protected:
+
 #ifdef __MPI // MPI additional implementation
     /// @brief mapping from (ix, iy) to is
     void stick_to_pool(Real* stick,      //< stick
@@ -123,17 +127,35 @@ class psi_initializer
                   const int iw_end,                  ///< iw_end, ending band index
                   const int ik,                      ///< ik, kpoint index
                   const int mode = 1);               ///< mode, 0 for rr*exp(i*arg), 1 for rr/(1+gk2)*exp(i*arg)
+
     const Structure_Factor* sf_ = nullptr;           ///< Structure_Factor
+
     const ModulePW::PW_Basis_K* pw_wfc_ = nullptr;   ///< use |k+G>, |G>, getgpluskcar and so on in PW_Basis_K
+
     const UnitCell* p_ucell_ = nullptr;              ///< UnitCell
-    const K_Vectors* p_kv = nullptr;                 ///< Parallel_Kpoints
-    const pseudopot_cell_vnl* p_pspot_nl_ = nullptr; ///< pseudopot_cell_vnl
+
+    int lmaxkb_ = 0;                                 ///< max angular momentum for non-local projectors
+
+    std::vector<int> ik2iktot_;                      ///< local->global k-point mapping
+
+    int nkstot_ = 0;                                 ///< total number of k-points
+
     int random_seed_ = 1;                            ///< random seed, shared by random, atomic+random, nao+random
+
     std::vector<int> ixy2is_;                        ///< used by stick_to_pool function
+
     int mem_saver_ = 0;                              ///< if save memory, only for nscf
+
     std::string method_ = "none";                    ///< method name
+
     int nbands_complem_ = 0; ///< complement number of bands, which is nbands_start_ - ucell.natomwfc
+
     double mixing_coef_ = 0; ///< mixing coefficient for atomic+random and nao+random
+
     int nbands_start_ = 0;   ///< starting nbands, which is no less than PARAM.inp.nbands
+
+    int npol_ = 1;           ///< number of polarizations
+
+    int nbands_ = 1;         ///< number of bands
 };
-#endif
+#endif