mirror of
https://github.com/pfloos/quack
synced 2024-10-02 06:20:52 +02:00
fixed conf
This commit is contained in:
Abdallah Ammar
parent
8f6243e34e
commit
d168ef88f4
@ -41,10 +41,10 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
|
|||||||
|
|
||||||
double precision,allocatable :: Ca(:,:)
|
double precision,allocatable :: Ca(:,:)
|
||||||
double precision,allocatable :: Cb(:,:)
|
double precision,allocatable :: Cb(:,:)
|
||||||
double precision,allocatable :: Paa(:,:), Saa(:,:)
|
double precision,allocatable :: Paa(:,:)
|
||||||
double precision,allocatable :: Pab(:,:), Sab(:,:)
|
double precision,allocatable :: Pab(:,:)
|
||||||
double precision,allocatable :: Pba(:,:), Sba(:,:)
|
double precision,allocatable :: Pba(:,:)
|
||||||
double precision,allocatable :: Pbb(:,:), Sbb(:,:)
|
double precision,allocatable :: Pbb(:,:)
|
||||||
double precision,allocatable :: tmp(:,:)
|
double precision,allocatable :: tmp(:,:)
|
||||||
|
|
||||||
double precision,allocatable :: Mx(:,:)
|
double precision,allocatable :: Mx(:,:)
|
||||||
@ -80,6 +80,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
|
|||||||
Pba = matmul(transpose(Cb),matmul(S,Ca))
|
Pba = matmul(transpose(Cb),matmul(S,Ca))
|
||||||
Pbb = matmul(transpose(Cb),matmul(S,Cb))
|
Pbb = matmul(transpose(Cb),matmul(S,Cb))
|
||||||
|
|
||||||
|
|
||||||
! Compute components of S = (Sx,Sy,Sz)
|
! Compute components of S = (Sx,Sy,Sz)
|
||||||
|
|
||||||
Sx = 0.5d0*(trace_matrix(nO,Pab) + trace_matrix(nO,Pba))
|
Sx = 0.5d0*(trace_matrix(nO,Pab) + trace_matrix(nO,Pba))
|
||||||
@ -88,100 +89,51 @@ 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>
|
! 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 &
|
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))
|
- 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab))
|
||||||
|
|
||||||
! Sx2 = trace_matrix(
|
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))
|
||||||
|
|
||||||
! Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab-Pba)**2 &
|
Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Paa-Pbb)**2 &
|
||||||
! - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))
|
- 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)
|
||||||
|
|
||||||
! 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
|
|
||||||
|
|
||||||
! TODO
|
|
||||||
! check C size
|
|
||||||
allocate(Ca(nBas,nBas), Cb(nBas,nBas))
|
|
||||||
do i = 1, nBas
|
|
||||||
do j = 1, nBas
|
|
||||||
Ca(j,i) = C(j, i)
|
|
||||||
Cb(j,i) = C(j,nBas+i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
allocate(Saa(nBas,nBas),Sab(nBas,nBas),Sba(nBas,nBas),Sbb(nBas,nBas))
|
|
||||||
allocate(tmp(nBas,nBas))
|
|
||||||
|
|
||||||
! Saa = Ca x Sao x Ca.T
|
|
||||||
call dgemm("N", "N", nBas, nBas, nBas, 1.d0, Ca, size(Ca, 1), Sao, size(Sao, 1), 0.d0, tmp, size(tmp, 1))
|
|
||||||
call dgemm("N", "T", nBas, nBas, nBas, 1.d0, tmp, size(tmp, 1), Ca, size(Ca, 1), 0.d0, Saa, size(Saa, 1))
|
|
||||||
|
|
||||||
! Sab = Ca x Sao x Cb.T
|
|
||||||
call dgemm("N", "N", nBas, nBas, nBas, 1.d0, Ca, size(Ca, 1), Sao, size(Sao, 1), 0.d0, tmp, size(tmp, 1))
|
|
||||||
call dgemm("N", "T", nBas, nBas, nBas, 1.d0, tmp, size(tmp, 1), Cb, size(Cb, 1), 0.d0, Sab, size(Sab, 1))
|
|
||||||
|
|
||||||
! Sba = Cb x Sao x Ca.T
|
|
||||||
! = Sab.T
|
|
||||||
Sba = transpose(Sab)
|
|
||||||
|
|
||||||
! Sbb = Cb x Sao x Cb.T
|
|
||||||
call dgemm("N", "N", nBas, nBas, nBas, 1.d0, Cb, size(Cb, 1), Sao, size(Sao, 1), 0.d0, tmp, size(tmp, 1))
|
|
||||||
call dgemm("N", "T", nBas, nBas, nBas, 1.d0, tmp, size(tmp, 1), Cb, size(Cb, 1), 0.d0, Sbb, size(Sbb, 1))
|
|
||||||
|
|
||||||
deallocate(tmp)
|
|
||||||
|
|
||||||
! TODO
|
|
||||||
! nO = nb of electrons ?
|
|
||||||
na = 0.d0
|
|
||||||
nb = 0.d0
|
|
||||||
do i=1,nO
|
do i=1,nO
|
||||||
na = na + Saa(i,i)
|
|
||||||
nb = nb + Sbb(i,i)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
nonco_z = dble(nO)
|
|
||||||
do j=1,nO
|
do j=1,nO
|
||||||
do i = 1, nO
|
S2 = S2 - 0.25d0*(Paa(i,j) - Pbb(i,j))**2 &
|
||||||
nonco_z = nonco_z - (Saa(i,j) - Sbb(i,j))**2
|
+ (Pba(i,i)*Pab(j,j) - Pba(i,j)*Pab(j,i))
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
nonco_z = 0.25d0 * nonco_z
|
print*,'<S^2> = ',S2
|
||||||
|
|
||||||
Sz = 0.5d0 * (na - nb)
|
! na = 0.d0
|
||||||
Sz2 = Sz*Sz + nonco_z
|
! nb = 0.d0
|
||||||
|
! do i = 1, nO
|
||||||
! If Na > Nb
|
! na = na + Paa(i,i)
|
||||||
!contam_uhf = nb
|
! nb = nb + Pbb(i,i)
|
||||||
|
! enddo
|
||||||
|
! Sz = 0.5d0 * (na - nb)
|
||||||
|
!
|
||||||
|
! nonco_z = dble(nO)
|
||||||
! 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))
|
! nonco_z = nonco_z - (Paa(i,j) - Pbb(i,j))**2
|
||||||
! enddo
|
! enddo
|
||||||
! enddo
|
! enddo
|
||||||
!xy_perp = 0.d0
|
! nonco_z = 0.25d0 * nonco_z
|
||||||
|
!
|
||||||
|
! Sz2 = Sz*Sz + nonco_z
|
||||||
|
!
|
||||||
|
! contam_ghf = 0.d0
|
||||||
|
! do j = 1, nO
|
||||||
! do i = 1, nO
|
! do i = 1, nO
|
||||||
! xy_perp = xy_perp + (Sba(i,i))**2
|
! contam_ghf = contam_ghf - (Pab(i,i)*Pba(j,j) - Pab(i,j)*Pba(j,i))
|
||||||
! enddo
|
! enddo
|
||||||
!S2 = Sz * (Sz + 1.d0) + nonco_z + contam_uhf + xy_perp
|
! enddo
|
||||||
|
! S2 = Sz * (Sz + 1.d0) + nonco_z + contam_ghf
|
||||||
contam_ghf = 0.d0
|
|
||||||
do j = 1, nO
|
|
||||||
do i = 1, nO
|
|
||||||
contam_ghf = contam_ghf - (Sab(i,i)*Sba(j,j) - Sab(i,j)*Sba(j,i))
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
S2 = Sz * (Sz + 1.d0) + nonco_z + contam_ghf
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user