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more clean up in GHF print

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This commit is contained in:
Pierre-Francois Loos 2023-11-16 19:45:02 +01:00
parent d42dd9471f
commit 3e8b3ab6da
1 changed files with 4 additions and 16 deletions
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20
src/HF/print_GHF.f90
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@ -33,11 +33,10 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
integer :: HOMO integer :: HOMO
integer :: LUMO integer :: LUMO
double precision :: Gap double precision :: Gap
double precision :: Sx ,Sy ,Sz double precision :: Sx,Sy,Sz
double precision :: Sx2,Sy2,Sz2 double precision :: SmSp,SpSm,Sz2,S2
double precision :: SmSp,SpSm,S2 ! double precision :: na, nb
double precision :: na, nb ! double precision :: nonco_z, contam_uhf, xy_perp, contam_ghf
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(:,:)
@ -95,7 +94,6 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
end do end do
end do end do
SpSm = trace_matrix(nO,Paa) + SpSm SpSm = trace_matrix(nO,Paa) + SpSm
print*,'<S^+S^-> = ',SpSm
SmSp = 0d0 SmSp = 0d0
do i=1,nO do i=1,nO
@ -104,7 +102,6 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
end do end do
end do end do
SmSp = trace_matrix(nO,Pbb) + SmSp SmSp = trace_matrix(nO,Pbb) + SmSp
print*,'<S^-S^+> = ',SmSp
Sz2 = 0d0 Sz2 = 0d0
do i=1,nO do i=1,nO
@ -113,19 +110,10 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
end do end do
end do end do
Sz2 = 0.25d0*(dble(nO) + Sz2) Sz2 = 0.25d0*(dble(nO) + Sz2)
print*,'<Sz^2> = ',Sz2
! Compute <S^2> from Sz^2, S^+S^- and S^-S^+ ! Compute <S^2> from Sz^2, S^+S^- and S^-S^+
S2 = Sz2 + 0.5d0*(SpSm + SmSp) S2 = Sz2 + 0.5d0*(SpSm + SmSp)
print*,'<S^2> = ',S2
! Compute <Sx^2> and <Sy^2> from <S^2>, <Sz^2>, <S^+S^-> and <S^-S^+>
Sx2 = 0.5d0*(S2 - Sz2 + 0.5d0*(SmSp + SpSm))
print*,'<Sx^2> = ',Sx2
Sy2 = 0.5d0*(S2 - Sz2 - 0.5d0*(SmSp + SpSm))
print*,'<Sy^2> = ',Sy2
! na = 0.d0 ! na = 0.d0
! nb = 0.d0 ! nb = 0.d0