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abacusmodeling
LibRI
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EXX cal_dHs including Hellmann-Feynman term
- #10
#10
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maki49
wants to merge 4 commits into
abacusmodeling:master
abacusmodeling/LibRI:master
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maki49:h1-api
maki49/LibRI:h1-api
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EXX cal_dHs including Hellmann-Feynman term
#10
maki49
wants to merge 4 commits into
abacusmodeling:master
abacusmodeling/LibRI:master
from
maki49:h1-api
maki49/LibRI:h1-api
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Commits
Commits on Jun 7, 2026
dH (Pulay only)
maki49
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dd67e6b
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Commits on Jun 8, 2026
add Hellmann-Feynman term of dHs
maki49
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b058950
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reverse signs of dH to match the real physics
maki49
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78a0dec
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Commits on Jun 18, 2026
optimize performance according to copilot's suggestion
maki49
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3c9df93
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