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https://github.com/pfloos/quack
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70 lines
1.8 KiB
Fortran
70 lines
1.8 KiB
Fortran
subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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! Compute excitation densities
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nR,nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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! Local variables
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integer :: m,jb,p,q,j,b
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double precision,allocatable :: X(:,:),Y(:,:)
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! Output variables
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double precision,intent(out) :: rhoL(nBas,nBas,nS,2)
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double precision,intent(out) :: rhoR(nBas,nBas,nS,2)
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! Initialization
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rhoL(:,:,:,:) = 0d0
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rhoR(:,:,:,:) = 0d0
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allocate(X(nS,nS),Y(nS,nS))
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do m=1,nS
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do jb=1,nS
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X(jb,m) = 0.5d0*(XpY(m,jb) + XmY(m,jb))
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Y(jb,m) = 0.5d0*(XpY(m,jb) - XmY(m,jb))
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end do
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end do
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! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y))
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) &
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!$OMP PRIVATE(q,p,jb,m,X,Y) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do m=1,nS
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rhoL(p,q,m,1) = rhoL(p,q,m,1) + ERI(p,j,b,q)*X(jb,m) + ERI(p,b,j,q)*Y(jb,m)
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rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,j,b,q)*Y(jb,m) + ERI(p,b,j,q)*X(jb,m)
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rhoR(p,q,m,1) = rhoR(p,q,m,1) &
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+ (2d0*ERI(b,p,q,j) - ERI(b,p,j,q))*X(jb,m) + (2d0*ERI(j,p,q,b) - ERI(j,p,b,q))*Y(jb,m)
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rhoR(p,q,m,2) = rhoR(p,q,m,2) &
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+ (2d0*ERI(b,p,q,j) - ERI(b,p,j,q))*Y(jb,m) + (2d0*ERI(j,p,q,b) - ERI(j,p,b,q))*X(jb,m)
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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end subroutine
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