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[pre-commit.ci lite] apply automatic fixes
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pre-commit-ci-lite[bot] authored Sep 14, 2024
1 parent c37d492 commit efb591f
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Showing 2 changed files with 6 additions and 4 deletions.
5 changes: 3 additions & 2 deletions source/module_ri/RPA_LRI.hpp
Original file line number Diff line number Diff line change
Expand Up @@ -108,10 +108,11 @@ void RPA_LRI<T, Tdata>::cal_postSCF_exx(const elecstate::DensityMatrix<T, Tdata>
exx_lri_rpa.init(mpi_comm_in, kv, orb);
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: "<<exx_lri_rpa.Eexx<<endl;
}

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5 changes: 3 additions & 2 deletions source/module_ri/write_ri_cv.hpp
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@ namespace LRI_CV_Tools
using TC = std::array<int, 3>;
using TAC = std::pair<int, TC>;
template <typename T>
using TLRI = std::map<int, std::map<TAC, RI::Tensor<T>>>;
using TLRI = std::map<int, std::map<TAC, RI::Tensor<T>>>;;

template<typename T>
inline double absmax(const RI::Tensor<T>& t)
Expand Down Expand Up @@ -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<T> 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;
}
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