Merge branch 'develop' into fft10

Author: A-006

source/module_io/write_wfc_nao.cpp

@@ -298,7 +298,6 @@ void write_wfc_nao(const int out_type,
         {
             std::string fn = PARAM.globalv.global_out_dir + wfc_nao_gen_fname(out_type, gamma_only, PARAM.inp.out_app_flag, ik, istep);
             bool append_flag = (istep > 0 && PARAM.inp.out_app_flag);
-            std::cout << "append_flag = " << append_flag << std::endl;
             if (std::is_same<double, T>::value)
             {
                 wfc_nao_write2file(fn,

source/module_ri/RI_2D_Comm.hpp

@@ -263,12 +263,6 @@ void RI_2D_Comm::add_HexxR(
                         cell_nearest->get_cell_nearest_discrete(iat0, iat1, cell)
                         : cell));
                 hamilt::BaseMatrix<TR>* HlocR = hR.find_matrix(iat0, iat1, R.x, R.y, R.z);
-                if (HlocR == nullptr)
-                { // add R to HContainer
-                    hamilt::AtomPair<TR> tmp(iat0, iat1, R.x, R.y, R.z, &pv);
-                    hR.insert_pair(tmp);
-                    HlocR = hR.find_matrix(iat0, iat1, R.x, R.y, R.z);
-                }
                 auto row_indexes = pv.get_indexes_row(iat0);
                 auto col_indexes = pv.get_indexes_col(iat1);
                 const RI::Tensor<Tdata>& HexxR = (Tdata)alpha * Hs_tmpB.second;