LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity

Merge pull request #5 from pfloos/master 

PR
This commit is contained in:
AbdAmmar 2023-11-16 15:52:13 +01:00 committed by GitHub
parent d168ef88f4 3f7c1f3982
commit e81b78a532
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 61 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

70
src/HF/print_GHF.f90
View File

@ -35,7 +35,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
double precision :: Gap
double precision :: Sx ,Sy ,Sz
double precision :: Sx2,Sy2,Sz2
double precision :: S2
double precision :: SmSp,SpSm,S2
double precision :: na, nb
double precision :: nonco_z, contam_uhf, xy_perp, contam_ghf
@ -89,15 +89,41 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
! Compute <S^2> = <Sx^2> + <Sy^2> + <Sz^2>
Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
- 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab))
Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab-Pba)**2 &
- 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))
SpSm = 0d0
do i=1,nO
do j=1,nO
SpSm = SpSm + Pab(i,i)*Pba(j,j) - Pab(i,j)*Pba(j,i)
end do
end do
SpSm = 0.5d0*(trace_matrix(nO,Paa) + SpSm)
Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Paa-Pbb)**2 &
- 0.25d0*trace_matrix(nO,matmul(Paa,Paa) + matmul(Pbb,Pbb)) &
+ 0.25d0*trace_matrix(nO,matmul(Pab,Pba) + matmul(Pba,Pab))
! Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
! - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab))
SmSp = 0d0
do i=1,nO
do j=1,nO
SmSp = SmSp + Pba(i,i)*Pab(j,j) - Pba(i,j)*Pab(j,i)
end do
end do
SmSp = 0.5d0*(trace_matrix(nO,Pbb) + SmSp)
! Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab-Pba)**2 &
! - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))
Sz2 = 0d0
do i=1,nO
do j=1,nO
Sz2 = Sz2 + (Paa(i,i) - Pbb(i,i))*(Paa(j,j) - Pbb(j,j)) - (Paa(i,j) - Pbb(i,j))**2
end do
end do
Sz2 = 0.25d0*(dble(nO) + Sz2)
print*,'<Sz^2> = ',Sz2
Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) &
- 0.25d0*trace_matrix(nO,Paa-Pbb)**2 &
- 0.25d0*trace_matrix(nO,matmul(Paa-Pbb,Paa-Pbb))
S2 = Sz*(Sz+1d0) + trace_matrix(nO,Pbb) + 0.25d0*trace_matrix(nO,Paa+Pbb)
@ -107,7 +133,33 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
+ (Pba(i,i)*Pab(j,j) - Pba(i,j)*Pab(j,i))
end do
end do
print*,'<S^2> = ',S2
print*,'<S^2> = ',S2
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
! Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
! - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab))
! Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab-Pba)**2 &
! - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))
! Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Paa-Pbb)**2 &
! - 0.25d0*trace_matrix(nO,matmul(Paa,Paa) + matmul(Pbb,Pbb)) &
! + 0.25d0*trace_matrix(nO,matmul(Pab,Pba) + matmul(Pba,Pab))
! S2 = Sz*(Sz+1d0) + trace_matrix(nO,Pbb) + 0.25d0*trace_matrix(nO,Paa+Pbb)
! do i=1,nO
! do j=1,nO
! S2 = S2 - 0.25d0*(Paa(i,j) - Pbb(i,j))**2 &
! + (Pba(i,i)*Pab(j,j) - Pba(i,j)*Pab(j,i))
! end do
! end do
! print*,'<S^2> = ',S2
! na = 0.d0
! nb = 0.d0