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Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core #6018

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Merged
merged 2 commits into from
Mar 18, 2025
Merged

Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core #6018

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Fix : out_mat_dh will lead to different result with MPI-1core with MP…
xuan112358 Mar 17, 2025
a853086
Merge branch 'develop' into out_mat_dh
xuan112358 Mar 17, 2025
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6 changes: 3 additions & 3 deletions source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -26,9 +26,9 @@ void sparse_format::cal_dH(const UnitCell& ucell,
fsr_dh.DHloc_fixedR_y = new double[nnr];
fsr_dh.DHloc_fixedR_z = new double[nnr];

ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_x, pv.nloc);
ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_y, pv.nloc);
ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_z, pv.nloc);
ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_x, nnr);
ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_y, nnr);
ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_z, nnr);
// cal dT=<phi|kin|dphi> in LCAO
// cal T + VNL(P1) in LCAO basis
const bool cal_deri = true;
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