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Fix: do not overwrite the input k-point weights in ibz_kpoint #6552

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Merged
dyzheng merged 1 commit into from
Oct 21, 2025
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Fix: do not overwrite the input k-point weights in ibz_kpoint #6552

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4 changes: 3 additions & 1 deletion source/module_cell/klist.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -788,7 +788,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
std::vector<int> ibz2bz(this->nkstot);

// nkstot is the total input k-points number.
const double weight = 1.0 / static_cast<double>(nkstot);
double weight = 1.0 / static_cast<double>(nkstot);

ModuleBase::Vector3<double> kvec_rot;
ModuleBase::Vector3<double> kvec_rot_k;
Expand Down Expand Up @@ -822,6 +822,8 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
// search in all k-poins.
for (int i = 0; i < nkstot; ++i)
{
if (!is_mp) { weight = wk[i]; } // use the input weight, instead of 1/nkstot
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@mohanchen mohanchen Sep 30, 2025

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Is this a bug? It would be better to add an integrate test.


// restrict to [0, 1)
restrict_kpt(kvec_d[i]);

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