move wfinit to module_psi

Author: haozhihan

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_psi/wfinit.h"
 
 #include <memory>
 #include <module_base/macros.h>

source/module_hamilt_pw/hamilt_pwdft/CMakeLists.txt

@@ -28,7 +28,6 @@ list(APPEND objects
     VNL_grad_pw.cpp
     wavefunc.cpp
     wf_atomic.cpp
-    wfinit.cpp
     structure_factor.cpp
     structure_factor_k.cpp
     soc.cpp

source/module_hamilt_pw/hamilt_pwdft/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_hamilt_pw/hamilt_pwdft/wf_atomic.h"
 
 class wavefunc : public WF_atomic
 {

source/module_hamilt_pw/hamilt_pwdft/wf_atomic.h

@@ -7,7 +7,7 @@
 #include "module_base/realarray.h"
 #include "module_basis/module_pw/pw_basis_k.h"
 #include "module_psi/psi.h"
-#include "structure_factor.h"
+#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
 
 class WF_atomic
 {

source/module_hsolver/hsolver_pw_sdft.cpp

@@ -28,30 +28,6 @@ void HSolverPW_SDFT<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
     const int nbands = psi.get_nbands();
     const int nks = psi.get_nk();
 
-    //---------------------------------------------------------------------------------------------------------------
-    //---------------------------------for psi init guess!!!!--------------------------------------------------------
-    //---------------------------------------------------------------------------------------------------------------
-    // if (!PARAM.inp.psi_initializer && !this->initialed_psi && this->basis_type == "pw")
-    // {
-    //     for (int ik = 0; ik < nks; ++ik)
-    //     {
-    //         /// update H(k) for each k point
-    //         pHamilt->updateHk(ik);
-
-    //         if (nbands > 0 && GlobalV::MY_STOGROUP == 0)
-    //         {
-    //             /// update psi pointer for each k point
-    //             psi.fix_k(ik);
-
-    //             /// for psi init guess!!!!
-    //             hamilt::diago_PAO_in_pw_k2(this->ctx, ik, psi, this->wfc_basis, this->pwf, pHamilt);
-    //         }
-    //     }
-    // }
-    //---------------------------------------------------------------------------------------------------------------
-    //---------------------------------------------------------------------------------------------------------------
-    //---------------------------------------------------------------------------------------------------------------
-
     // prepare for the precondition of diagonalization
     std::vector<double> precondition(psi.get_nbasis(), 0.0);
 

source/module_psi/CMakeLists.txt

@@ -2,6 +2,7 @@ add_library(
     psi
     OBJECT
     psi.cpp
+    wfinit.cpp
 )
 
 add_library(

source/module_hamilt_pw/hamilt_pwdft/wfinit.cpp renamed to source/module_psi/wfinit.cpp

@@ -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_psi/wfinit.h"
 #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
 #include "module_base/tool_title.h"
 #include "module_base/timer.h"