fix bug

Author: haozhihan

source/module_lr/utils/lr_util.hpp

@@ -110,7 +110,15 @@ namespace LR_Util
         assert(nk_in * nbasis_in == psi_kfirst.get_nbasis());
         int ib_now = psi_kfirst.get_current_b();
         psi_kfirst.fix_b(0);    // for get_pointer() to get the head pointer
-        psi::Psi<T, Device> psi_bfirst(psi_kfirst.get_pointer(), nk_in, psi_kfirst.get_nbands(), nbasis_in, psi_kfirst.get_ngk_pointer(), false);
+
+        std::vector<int> ngk_vector_temp(psi_kfirst.get_nk(), 0);
+        for (size_t i = 0; i < ngk_vector_temp.size(); i++)
+        {
+            ngk_vector_temp[i] = psi_kfirst.get_ngk_pointer()[i];
+        }
+
+
+        psi::Psi<T, Device> psi_bfirst(psi_kfirst.get_pointer(), nk_in, psi_kfirst.get_nbands(), nbasis_in, ngk_vector_temp, false);
         psi_kfirst.fix_b(ib_now);
         return psi_bfirst;
     }
@@ -124,7 +132,6 @@ namespace LR_Util
         psi_bfirst.fix_kb(0, 0);    // for get_pointer() to get the head pointer
 
         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];