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fixed bug in Spin-GHF

This commit is contained in:
Abdallah Ammar 2023-11-17 11:08:38 +01:00
parent 6d485d364d
commit 1e21d8ff56
1 changed files with 3 additions and 3 deletions
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6
src/HF/print_GHF.f90
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@ -266,13 +266,13 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S)
contam_ghf = 0.d0
do j = 1, nO
do i = 1, nO
contam_ghf = contam_ghf - (Pab(i,i)*Pba(j,j) - Pab(i,j)*Pba(j,i))
contam_ghf = contam_ghf + (Pab(i,i)*Pba(j,j) - Pab(i,j)*Pba(j,i))
enddo
enddo
Sz = 0.5d0 * (Na - Nb)
Sz2 = Sz*Sz + nonco_z
S2 = Sz * (Sz + 1.d0) + nonco_z + contam_ghf
S2 = 0.5d0 * (Na + Nb) * (Sz + 1.d0) + nonco_z + contam_ghf
print *, 'Sz, Sz^2 = ', Sz, Sz2
print *, 'S^2 = ', S2
@ -293,7 +293,7 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S)
Mc(1,1) = Mc(1,1) - 0.25d0 * (Pba(i,j) + Pab(i,j))**2
Mc(2,2) = Mc(2,2) - 0.25d0 * (Pba(i,j) - Pab(i,j))**2
Mc(3,3) = Mc(3,3) - 0.25d0 * (Paa(i,j) - Pbb(i,j))**2
Mc(1,3) = Mc(1,3) - 0.25d0 * (Pab(i,j) + Pba(i,j))*(Paa(j,i) - Pbb(j,j))
Mc(1,3) = Mc(1,3) - 0.25d0 * (Pab(i,j) + Pba(i,j))*(Paa(j,i) - Pbb(j,i))
enddo
enddo
Mc(3,1) = Mc(1,3)