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Fix to IBS force.cpp #1140

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Fix to IBS force.cpp #1140

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4 changes: 4 additions & 0 deletions src/geometry/force.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -846,6 +846,10 @@ Force::add_ibs_force(K_point<double>* kp__, Hamiltonian_k<double>& Hk__, mdarray
}

for (int x = 0; x < 3; x++) {

@toxa81 toxa81 May 22, 2026 •
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I found the issue. It's the local orbital - local orbital part of the matrix has to be zeroed, because it doesn't contribute. Correct code is:

            /* zero lo-lo block */
            for (int icol = 0; icol < kp__->num_lo_col(); icol++) {
                for (int irow = 0; irow < kp__->num_lo_row(); irow++) {
                    h1(irow + kp__->num_gkvec_row(), icol + kp__->num_gkvec_col()) = la::constant<std::complex<double>>::zero();
                    o1(irow + kp__->num_gkvec_row(), icol + kp__->num_gkvec_col()) = la::constant<std::complex<double>>::zero();
                }
            }

o1.zero();
h1.zero();

for (int igk_col = 0; igk_col < kp__->num_gkvec_col(); igk_col++) { // loop over columns
auto gvec_col = kp__->gkvec_col().gvec(gvec_index_t::local(igk_col));
for (int igk_row = 0; igk_row < kp__->num_gkvec_row(); igk_row++) { // loop over rows
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