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fixed bug in S^2

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Abdallah Ammar 2023-11-17 11:58:55 +01:00
parent 1e21d8ff56
commit 1803f1d454
1 changed files with 1 additions and 1 deletions
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src/HF/print_GHF.f90
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@ -272,7 +272,7 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S)
Sz = 0.5d0 * (Na - Nb)
Sz2 = Sz*Sz + nonco_z
S2 = 0.5d0 * (Na + Nb) * (Sz + 1.d0) + nonco_z + contam_ghf
S2 = Sz2 + 0.5d0 * (Na + Nb) + contam_ghf
print *, 'Sz, Sz^2 = ', Sz, Sz2
print *, 'S^2 = ', S2