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Fix: If the number of NAOs for an angular momentum is 0, filter the NAOs in exx #5092

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Fix: If the number of NAOs for an angular momentum is 0, filter the NAOs in exx #5092

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Fix: If the number of NAOs for an angular momentum is 0, filter the N…
PeizeLin Sep 12, 2024
111e1e5
Merge branch 'develop' into filter_0_NAO
PeizeLin Sep 20, 2024
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11 changes: 11 additions & 0 deletions source/module_ri/exx_abfs-construct_orbs.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,17 @@ std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::Construct_
}
}
}

for (int T = 0; T < orbs.size() ; T++)
{
for (int L=orbs[T].size()-1; L >= 0 ; L--)
{
if (orbs[T][L].size()>0)
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This code looks confused to me, it looks only the L = orbs[T].size()-1 is used for the judgement, then break the loop or the orbs[T] will be resized in the L loop?

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If orbs[T] = 2s 2p 1d 0f 0g, it will transformed to 2s 2p 1d

break;
else
orbs[T].resize(L);
}
}
return orbs;
}

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