Refactor: remove wf from esolver (#5567)

* repalce wf.npwx

* change the file name `wfinit`

* remove wf from esolver

* fix build bug

source/Makefile.Objects

@@ -666,7 +666,7 @@ OBJS_SRCPW=H_Ewald_pw.o\
     symmetry_rhog.o\
     wavefunc.o\
     wf_atomic.o\
-    wfinit.o\
+    psiinit.o\
     elecond.o\
     sto_tool.o\
     sto_elecond.o\

source/module_esolver/esolver_ks.h

@@ -65,10 +65,6 @@ class ESolver_KS : public ESolver_FP
     //! Charge mixing method, only used in KDSFT, not in OFDFT
     Charge_Mixing* p_chgmix = nullptr;
 
-    //! wave functions, this one may be deleted in near future
-    //! mohan note 2024-11-14
-    wavefunc wf;
-
     //! Electronic wavefunctions
     psi::Psi<T>* psi = nullptr;
 

source/module_esolver/esolver_ks_pw.cpp

@@ -185,7 +185,6 @@ void ESolver_KS_PW<T, Device>::before_all_runners(const Input_para& inp, UnitCel
                                                   PARAM.inp.ks_solver,
                                                   PARAM.inp.basis_type,
                                                   PARAM.inp.psi_initializer,
-                                                  &this->wf,
                                                   this->pw_wfc);
     this->p_wf_init->prepare_init(&(this->sf),
                                   &ucell,

source/module_esolver/esolver_ks_pw.h

@@ -2,7 +2,7 @@
 #define ESOLVER_KS_PW_H
 #include "./esolver_ks.h"
 #include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h"
-#include "module_hamilt_pw/hamilt_pwdft/wfinit.h"
+#include "module_hamilt_pw/hamilt_pwdft/psiinit.h"
 
 #include <memory>
 #include <module_base/macros.h>

source/module_esolver/esolver_sdft_pw.cpp

@@ -78,13 +78,13 @@ void ESolver_SDFT_PW<T, Device>::before_all_runners(const Input_para& inp, UnitC
     // 4) allocate spaces for \sqrt(f(H))|chi> and |\tilde{chi}>
     size_t size = stowf.chi0->size();
     this->stowf.shchi
-        = new psi::Psi<T, Device>(this->kv.get_nks(), this->stowf.nchip_max, this->wf.npwx, this->kv.ngk.data());
+        = new psi::Psi<T, Device>(this->kv.get_nks(), this->stowf.nchip_max, this->pw_wfc->npwk_max, this->kv.ngk.data());
     ModuleBase::Memory::record("SDFT::shchi", size * sizeof(T));
 
     if (PARAM.inp.nbands > 0)
     {
         this->stowf.chiortho
-            = new psi::Psi<T, Device>(this->kv.get_nks(), this->stowf.nchip_max, this->wf.npwx, this->kv.ngk.data());
+            = new psi::Psi<T, Device>(this->kv.get_nks(), this->stowf.nchip_max, this->pw_wfc->npwk_max, this->kv.ngk.data());
         ModuleBase::Memory::record("SDFT::chiortho", size * sizeof(T));
     }
 

source/module_hamilt_pw/hamilt_pwdft/CMakeLists.txt

@@ -28,7 +28,7 @@ list(APPEND objects
     VNL_grad_pw.cpp
     wavefunc.cpp
     wf_atomic.cpp
-    wfinit.cpp
+    psiinit.cpp
     structure_factor.cpp
     structure_factor_k.cpp
     soc.cpp

source/module_hamilt_pw/hamilt_pwdft/wfinit.cpp → source/module_hamilt_pw/hamilt_pwdft/psiinit.cpp

@@ -1,4 +1,4 @@
-#include "wfinit.h"
+#include "psiinit.h"
 
 #include "module_base/macros.h"
 #include "module_base/timer.h"
@@ -18,14 +18,12 @@ PSIInit<T, Device>::PSIInit(const std::string& init_wfc_in,
                             const std::string& ks_solver_in,
                             const std::string& basis_type_in,
                             const bool& use_psiinitializer_in,
-                            wavefunc* p_wf_in,
                             ModulePW::PW_Basis_K* pw_wfc_in)
 {
     this->init_wfc = init_wfc_in;
     this->ks_solver = ks_solver_in;
     this->basis_type = basis_type_in;
     this->use_psiinitializer = use_psiinitializer_in;
-    this->p_wf = p_wf_in;
     this->pw_wfc = pw_wfc_in;
 }
 
@@ -122,16 +120,16 @@ void PSIInit<T, Device>::allocate_psi(Psi<std::complex<double>>*& psi,
         // old method explicitly requires variables such as total number of kpoints, number
         // of bands, number of G-vectors, and so on. Comparatively in new method, these
         // variables are imported in function called initialize.
-        psi = this->p_wf->allocate(nkstot, nks, ngk, npwx);
+        psi = this->wf_old.allocate(nkstot, nks, ngk, npwx);
 
         // however, init_at_1 does not actually initialize the psi, instead, it is a
         // function to calculate a interpolate table saving overlap intergral or say
         // Spherical Bessel Transform of atomic orbitals.
-        this->p_wf->init_at_1(p_sf);
+        this->wf_old.init_at_1(p_sf);
         // similarly, wfcinit not really initialize any wavefunction, instead, it initialize
         // the mapping from ixy, the 1d flattened index of point on fft grid (x, y) plane,
         // to the index of "stick", composed of grid points.
-        this->p_wf->wfcinit(psi, pw_wfc);
+        this->wf_old.wfcinit(psi, pw_wfc);
     }
 }
 
@@ -143,8 +141,8 @@ void PSIInit<T, Device>::make_table(const int nks, Structure_Factor* p_sf)
     }    // do not need to do anything because the interpolate table is unchanged
     else // old initialization method, used in EXX calculation
     {
-        this->p_wf->init_after_vc(nks); // reallocate wanf2, the planewave expansion of lcao
-        this->p_wf->init_at_1(p_sf);    // re-calculate tab_at, the overlap matrix between atomic pswfc and jlq
+        this->wf_old.init_after_vc(nks); // reallocate wanf2, the planewave expansion of lcao
+        this->wf_old.init_at_1(p_sf);    // re-calculate tab_at, the overlap matrix between atomic pswfc and jlq
     }
 }
 
@@ -271,7 +269,7 @@ void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
                         kspw_psi->fix_k(ik);
 
                         /// for psi init guess!!!!
-                        hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *(kspw_psi), this->pw_wfc, this->p_wf, p_hamilt);
+                        hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *(kspw_psi), this->pw_wfc, &this->wf_old, p_hamilt);
                     }
                 }
                 else
@@ -280,7 +278,7 @@ void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
                     kspw_psi->fix_k(ik);
 
                     /// for psi init guess!!!!
-                    hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *(kspw_psi), this->pw_wfc, this->p_wf, p_hamilt);
+                    hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *(kspw_psi), this->pw_wfc, &this->wf_old, p_hamilt);
                 }
             }
         }

source/module_hamilt_pw/hamilt_pwdft/wfinit.h → source/module_hamilt_pw/hamilt_pwdft/psiinit.h

@@ -16,7 +16,6 @@ class PSIInit
             const std::string& ks_solver_in,
             const std::string& basis_type_in,
             const bool& use_psiinitializer_in,
-            wavefunc* p_wf_in,
             ModulePW::PW_Basis_K* pw_wfc_in);
     ~PSIInit(){};
 
@@ -47,7 +46,7 @@ class PSIInit
      *
      * @param psi store the wavefunction
      * @param p_hamilt Hamiltonian operator
-     * @param ofs_running output stream for running information 
+     * @param ofs_running output stream for running information
      * @param is_already_initpsi whether psi has been initialized
      */
     void initialize_psi(Psi<std::complex<double>>* psi,
@@ -73,17 +72,22 @@ class PSIInit
     // while the std::make_unique() is not supported till C++14,
     // so use the new and std::unique_ptr to manage the memory, but this makes new-delete not symmetric
     std::unique_ptr<psi_initializer<T, Device>> psi_init;
-    // temporary
-    // wavefunc pointer
-    wavefunc* p_wf = nullptr;
+
+    //! temporary: wave functions, this one may be deleted in future
+    wavefunc wf_old;
+
     // whether to use psi_initializer
     bool use_psiinitializer = false;
+
     // wavefunction initialization type
     std::string init_wfc = "none";
+
     // Kohn-Sham solver type
     std::string ks_solver = "none";
+
     // basis type
     std::string basis_type = "none";
+
     // pw basis
     ModulePW::PW_Basis_K* pw_wfc = nullptr;
 

source/module_ri/exx_lip.hpp

@@ -21,7 +21,7 @@
 #include "module_elecstate/elecstate.h"
 #include "module_basis/module_pw/pw_basis_k.h"
 #include "module_cell/module_symmetry/symmetry.h"
-#include "module_hamilt_pw/hamilt_pwdft/wfinit.h"
+#include "module_hamilt_pw/hamilt_pwdft/psiinit.h"
 #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
 #include "module_base/tool_title.h"
 #include "module_base/timer.h"