fix bug

Author: haozhihan

source/module_hsolver/test/diago_david_float_test.cpp

@@ -113,7 +113,7 @@ class DiagoDavPrepare
 		auto hpsi_func = [phm](std::complex<float>* psi_in,std::complex<float>* hpsi_out,
 					const int ld_psi, const int nvec)
                     {
-                        auto psi_iter_wrapper = psi::Psi<std::complex<float>>(psi_in, 1, nvec, ld_psi, nullptr);
+                        auto psi_iter_wrapper = psi::Psi<std::complex<float>>(psi_in, 1, nvec, ld_psi);
                         psi::Range bands_range(true, 0, 0, nvec-1);
                         using hpsi_info = typename hamilt::Operator<std::complex<float>>::hpsi_info;
                         hpsi_info info(&psi_iter_wrapper, bands_range, hpsi_out);

source/module_hsolver/test/diago_david_test.cpp

@@ -115,7 +115,7 @@ class DiagoDavPrepare
 		auto hpsi_func = [phm](std::complex<double>* psi_in,std::complex<double>* hpsi_out,
 					const int ld_psi, const int nvec)
                     {
-                        auto psi_iter_wrapper = psi::Psi<std::complex<double>>(psi_in, 1, nvec, ld_psi, nullptr);
+                        auto psi_iter_wrapper = psi::Psi<std::complex<double>>(psi_in, 1, nvec, ld_psi);
                         psi::Range bands_range(true, 0, 0, nvec-1);
                         using hpsi_info = typename hamilt::Operator<std::complex<double>>::hpsi_info;
                         hpsi_info info(&psi_iter_wrapper, bands_range, hpsi_out);

source/module_lr/utils/lr_util.hpp

@@ -122,7 +122,15 @@ namespace LR_Util
         int ib_now = psi_bfirst.get_current_b();
         int ik_now = psi_bfirst.get_current_k();
         psi_bfirst.fix_kb(0, 0);    // for get_pointer() to get the head pointer
-        psi::Psi<T, Device> psi_kfirst(psi_bfirst.get_pointer(), 1, psi_bfirst.get_nbands(), psi_bfirst.get_nk() * psi_bfirst.get_nbasis(), psi_bfirst.get_ngk_pointer(), true);
+
+        std::vector<int> ngk_vector_temp(psi_bfirst.get_nk(), 0);
+
+        for (size_t i = 0; i < ngk_vector_temp.size(); i++)
+        {
+            ngk_vector_temp[i] = psi_bfirst.get_ngk_pointer()[i];
+        }
+
+        psi::Psi<T, Device> psi_kfirst(psi_bfirst.get_pointer(), 1, psi_bfirst.get_nbands(), psi_bfirst.get_nk() * psi_bfirst.get_nbasis(), ngk_vector_temp, true);
         psi_bfirst.fix_kb(ik_now, ib_now);
         return psi_kfirst;
     }