diff --git a/source/module_ri/RPA_LRI.hpp b/source/module_ri/RPA_LRI.hpp index 4a4212359c..02f0ce1817 100644 --- a/source/module_ri/RPA_LRI.hpp +++ b/source/module_ri/RPA_LRI.hpp @@ -105,10 +105,11 @@ void RPA_LRI::cal_postSCF_exx(const elecstate::DensityMatrix exx_lri_rpa.init(mpi_comm_in, kv); exx_lri_rpa.cal_exx_ions(PARAM.inp.out_ri_cv); - if (exx_spacegroup_symmetry) + if (exx_spacegroup_symmetry) { exx_lri_rpa.cal_exx_elec(Ds, *dm.get_paraV_pointer(), &symrot); - else + } else { exx_lri_rpa.cal_exx_elec(Ds, *dm.get_paraV_pointer()); +} // cout<<"postSCF_Eexx: "<; using TAC = std::pair; template - using TLRI = std::map>>; + using TLRI = std::map>>;; template inline double absmax(const RI::Tensor& t) @@ -91,8 +91,9 @@ namespace LRI_CV_Tools infile >> ia1 >> ia2 >> ic_1 >> ic_2 >> ic_3 >> nabf1 >> nabf2; const TC& box = { ic_1, ic_2, ic_3 }; RI::Tensor tensor_vs({ nabf1, nabf2 }); - for (std::size_t i = 0; i != nabf1; i++) + for (std::size_t i = 0; i != nabf1; i++) { for (std::size_t j = 0; j != nabf2; j++){ infile >> tensor_vs(i, j);} +} if (absmax(tensor_vs) >= threshold) { Vs[ia1 - 1][{ia2 - 1, box}] = tensor_vs; } // else ++cs_discard; }