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Fix: dmin is replaced by dmax #5829

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Merged
merged 4 commits into from
Jan 9, 2025
Merged

Fix: dmin is replaced by dmax #5829

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ad1d463
fix #5819
haozhihan Jan 7, 2025
bde70e2
Merge branch 'develop' into subspace-dug
haozhihan Jan 9, 2025
2a41b1d
fux bug
haozhihan Jan 9, 2025
036af8a
update diagH_subspace code
haozhihan Jan 9, 2025
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7 changes: 5 additions & 2 deletions source/module_hsolver/diago_iter_assist.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -117,6 +117,9 @@ void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>*
// after generation of H and S matrix, diag them
DiagoIterAssist::diagH_LAPACK(nstart, n_band, hcc, scc, nstart, en, vcc);


const int ld_temp = in_place ? dmax : dmin;

{ // code block to calculate evc
gemm_op<T, Device>()(ctx,
'N',
Expand All @@ -131,12 +134,12 @@ void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>*
nstart,
&zero,
temp,
dmin);
ld_temp);
}

if (!in_place)
{
matrixSetToAnother<T, Device>()(ctx, n_band, temp, dmin, evc.get_pointer(), dmax);
matrixSetToAnother<T, Device>()(ctx, n_band, temp, ld_temp, evc.get_pointer(), dmax);
delmem_complex_op()(ctx, temp);
}
delmem_complex_op()(ctx, hcc);
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