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Abdallah Ammar 2023-11-16 12:38:00 +01:00
parent 8ba6e368fa
commit 4300a2481c
1 changed files with 17 additions and 10 deletions
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27
src/HF/print_GHF.f90
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@ -33,7 +33,7 @@ subroutine print_GHF(nBas,nBas2,nO,e,Sao,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
double precision :: Gap double precision :: Gap
double precision :: Sz,Sx2,Sy2,Sz2,S2 double precision :: Sz,Sx2,Sy2,Sz2,S2
double precision :: na, nb double precision :: na, nb
double precision :: nonco_z, contam_uhf, xy_perp double precision :: nonco_z, contam_uhf, xy_perp, contam_ghf
double precision,allocatable :: Ca(:,:) double precision,allocatable :: Ca(:,:)
double precision,allocatable :: Cb(:,:) double precision,allocatable :: Cb(:,:)
@ -113,19 +113,26 @@ subroutine print_GHF(nBas,nBas2,nO,e,Sao,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
Sz = 0.5d0 * (na - nb) Sz = 0.5d0 * (na - nb)
Sz2 = Sz*Sz + nonco_z Sz2 = Sz*Sz + nonco_z
contam_uhf = nb ! If Na > Nb
!contam_uhf = nb
!do j = 1, nO
! do i = 1, nO
! contam_uhf = contam_uhf - (Sab(i,j) - Sba(j,i))
! enddo
!enddo
!xy_perp = 0.d0
!do i = 1, nO
! xy_perp = xy_perp + (Sba(i,i))**2
!enddo
!S2 = Sz * (Sz + 1.d0) + nonco_z + contam_uhf + xy_perp
contam_ghf = 0.d0
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
contam_uhf = contam_uhf - (Sab(i,j) - Sba(j,i)) contam_ghf = contam_ghf - (Sab(i,i)*Sba(j,j) - Sab(i,j)*Sba(j,i))
enddo enddo
enddo enddo
S2 = Sz * (Sz + 1.d0) + nonco_z + contam_ghf
xy_perp = 0.d0
do i = 1, nO
xy_perp = xy_perp + (Sba(i,i))**2
enddo
S2 = Sz * (Sz + 1.d0) + nonco_z + contam_uhf + xy_perp
! Compute expectation values of S^2 (WRONG!) ! Compute expectation values of S^2 (WRONG!)