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maki49Fisherd99
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fix the symmetry condition in rpa (deepmodeling#5355)
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source/module_ri/RPA_LRI.hpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -108,7 +108,7 @@ void RPA_LRI<T, Tdata>::cal_postSCF_exx(const elecstate::DensityMatrix<T, Tdata>
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exx_lri_rpa.init(mpi_comm_in, kv, orb);
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exx_lri_rpa.cal_exx_ions(PARAM.inp.out_ri_cv);
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111-
if (exx_spacegroup_symmetry) {
111+
if (exx_spacegroup_symmetry && PARAM.inp.exx_symmetry_realspace) {
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exx_lri_rpa.cal_exx_elec(Ds, *dm.get_paraV_pointer(), &symrot);
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} else {
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exx_lri_rpa.cal_exx_elec(Ds, *dm.get_paraV_pointer());

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