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fix a bug about hcontainer in exx nscf #5927

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merged 1 commit into from
Feb 25, 2025
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fix a bug about hcontainer in exx nscf #5927

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6 changes: 0 additions & 6 deletions source/module_ri/RI_2D_Comm.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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;
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