Orbitals should be multiplied by sqrt(occ) not occ #3138
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…he density matrix becomes C occ^2 C^T.
TiborGY
reviewed
Apr 13, 2024
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Yes, by testing the guess energy for H atom. |
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Description
Fixes a bug in
sad.cc: pseudo-orbitals should be obtained by multiplying the orbital with the square root of their occupation to reproduce the correct density matrix C occ C^T.Closes #3137.
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