Refactor: remove pelec frome hsolverpw solve func

source/module_esolver/esolver_ks_pw.cpp

@@ -353,12 +353,12 @@ void ESolver_KS_PW<T, Device>::hamilt2density(const int istep, const int iter, c
         hsolver::DiagoIterAssist<T, Device>::SCF_ITER = iter;
         hsolver::DiagoIterAssist<T, Device>::PW_DIAG_THR = ethr;
         hsolver::DiagoIterAssist<T, Device>::PW_DIAG_NMAX = GlobalV::PW_DIAG_NMAX;
-
 
         hsolver::HSolverPW<T, Device> hsolver_pw_obj(this->pw_wfc, &this->wf, this->init_psi);
-        hsolver_pw_obj.solve(this->p_hamilt,      // hamilt::Hamilt<T, Device>* pHamilt,
+        hsolver_pw_obj.solve(this->p_hamilt,         // hamilt::Hamilt<T, Device>* pHamilt,
                            this->kspw_psi[0],        // psi::Psi<T, Device>& psi,
-                           this->pelec,               // elecstate::ElecState<T, Device>* pelec,
+                           this->pelec,              // elecstate::ElecState<T, Device>* pelec,
+                           this->pelec->ekb.c,
                            PARAM.inp.ks_solver,
                            PARAM.inp.calculation,
                            PARAM.inp.basis_type,

source/module_esolver/pw_fun.cpp

@@ -84,6 +84,7 @@ void ESolver_KS_PW<T, Device>::hamilt2estates(const double ethr) {
         hsolver_pw_obj.solve(this->p_hamilt,
                            this->kspw_psi[0],
                            this->pelec,
+                           this->pelec->ekb.c,
                            PARAM.inp.ks_solver,
                            PARAM.inp.calculation,
                            PARAM.inp.basis_type,

source/module_hsolver/hsolver.h

@@ -49,6 +49,9 @@ class HSolver
     virtual void solve(hamilt::Hamilt<T, Device>* phm,
                        psi::Psi<T, Device>& ppsi,
                        elecstate::ElecState* pes,
+
+                       double* out_eigenvalues,
+
                        const std::string method,
 
                        const std::string calculation_type_in,

source/module_hsolver/hsolver_pw.cpp

@@ -250,6 +250,9 @@ template <typename T, typename Device>
 void HSolverPW<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
                                  psi::Psi<T, Device>& psi,
                                  elecstate::ElecState* pes,
+
+                                 double* out_eigenvalues,
+
                                  const std::string method_in,
 
                                  const std::string calculation_type_in,
@@ -340,11 +343,12 @@ void HSolverPW<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
     }
     // END Loop over k points
 
-    // copy eigenvalues to pes->ekb in ElecState
+    // copy eigenvalues to ekb in ElecState
     base_device::memory::cast_memory_op<double, Real, base_device::DEVICE_CPU, base_device::DEVICE_CPU>()(
         cpu_ctx,
         cpu_ctx,
         pes->ekb.c,
+        // out_eigenvalues,
         eigenvalues.data(),
         pes->ekb.nr * pes->ekb.nc);
 

source/module_hsolver/hsolver_pw.h

@@ -42,6 +42,9 @@ class HSolverPW : public HSolver<T, Device>
     void solve(hamilt::Hamilt<T, Device>* pHamilt,
                psi::Psi<T, Device>& psi,
                elecstate::ElecState* pes,
+
+               double* out_eigenvalues,
+
                const std::string method_in,
 
                const std::string calculation_type_in,

source/module_hsolver/test/test_hsolver_pw.cpp

@@ -80,6 +80,7 @@ TEST_F(TestHSolverPW, solve) {
     this->hs_f.solve(&hamilt_test_f,
                      psi_test_cf,
                      &elecstate_test,
+                     elecstate_test.ekb.c,
                      method_test,
                      "scf",
                      "pw",
@@ -106,6 +107,7 @@ TEST_F(TestHSolverPW, solve) {
     this->hs_d.solve(&hamilt_test_d,
                      psi_test_cd,
                      &elecstate_test,
+                     elecstate_test.ekb.c,
                      method_test,
                      "scf",
                      "pw",
@@ -234,23 +236,6 @@ TEST_F(TestHSolverPW, solve) {
     EXPECT_EQ(test_diagethr_d, 0.1);
 }
 
-/*#include "mpi.h"
-#include "module_base/timer.h"
-int main(int argc, char **argv)
-{
-    ModuleBase::timer::disable();
-    MPI_Init(&argc, &argv);
-    testing::InitGoogleTest(&argc, argv);
-
-    MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC);
-    MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK);
-    int result = RUN_ALL_TESTS();
-
-    MPI_Finalize();
-
-    return result;
-}*/
-
 TEST_F(TestHSolverPW, SolveLcaoInPW) {
     pwbk.nks = 1;
     // initial memory and data