update hsolverpw

Author: haozhihan

source/module_hsolver/hsolver_pw.cpp

@@ -365,10 +365,11 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
     const diag_comm_info comm_info = {this->rank_in_pool, this->nproc_in_pool};
 #endif
 
+    auto ngk_pointer = psi.get_ngk_pointer();
+
     if (this->method == "cg")
     {
         // wrap the subspace_func into a lambda function
-        auto ngk_pointer = psi.get_ngk_pointer();
         auto subspace_func = [hm, ngk_pointer](const ct::Tensor& psi_in, ct::Tensor& psi_out) {
             // psi_in should be a 2D tensor:
             // psi_in.shape() = [nbands, nbasis]
@@ -379,12 +380,12 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
                                                       1,
                                                       psi_in.shape().dim_size(0),
                                                       psi_in.shape().dim_size(1),
-                                                      ngk_pointer);
+                                                      nullptr);
             auto psi_out_wrapper = psi::Psi<T, Device>(psi_out.data<T>(),
                                                        1,
                                                        psi_out.shape().dim_size(0),
                                                        psi_out.shape().dim_size(1),
-                                                       ngk_pointer);
+                                                       nullptr);
             auto eigen = ct::Tensor(ct::DataTypeToEnum<Real>::value,
                                     ct::DeviceType::CpuDevice,
                                     ct::TensorShape({psi_in.shape().dim_size(0)}));
@@ -414,7 +415,7 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
                                                    1,
                                                    ndim == 1 ? 1 : psi_in.shape().dim_size(0),
                                                    ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1),
-                                                   ngk_pointer);
+                                                   nullptr);
             psi::Range all_bands_range(true, psi_wrapper.get_current_k(), 0, psi_wrapper.get_nbands() - 1);
             using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
             hpsi_info info(&psi_wrapper, all_bands_range, hpsi_out.data<T>());
@@ -473,13 +474,12 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
     {
         const int nband = psi.get_nbands();
         const int nbasis = psi.get_nbasis();
-        auto ngk_pointer = psi.get_ngk_pointer();
         // hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec
         auto hpsi_func = [hm, ngk_pointer](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {
             ModuleBase::timer::tick("DavSubspace", "hpsi_func");
 
             // Convert "pointer data stucture" to a psi::Psi object
-            auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, ngk_pointer);
+            auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, nullptr);
 
             psi::Range bands_range(true, 0, 0, nvec - 1);
 
@@ -495,13 +495,12 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
     }
     else if (this->method == "dav_subspace")
     {
-        auto ngk_pointer = psi.get_ngk_pointer();
         // hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec
         auto hpsi_func = [hm, ngk_pointer](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {
             ModuleBase::timer::tick("DavSubspace", "hpsi_func");
 
             // Convert "pointer data stucture" to a psi::Psi object
-            auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, ngk_pointer);
+            auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, nullptr);
 
             psi::Range bands_range(true, 0, 0, nvec - 1);
 
@@ -546,15 +545,13 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
         const int ld_psi = psi.get_nbasis();    /// leading dimension of psi
 
         // Davidson matrix-blockvector functions
-
-        auto ngk_pointer = psi.get_ngk_pointer();
         /// wrap hpsi into lambda function, Matrix \times blockvector
         // hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec
         auto hpsi_func = [hm, ngk_pointer](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {
             ModuleBase::timer::tick("David", "hpsi_func");
 
             // Convert pointer of psi_in to a psi::Psi object
-            auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, ngk_pointer);
+            auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, nullptr);
 
             psi::Range bands_range(true, 0, 0, nvec - 1);