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https://github.com/pfloos/quack
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54 lines
1.5 KiB
Fortran
54 lines
1.5 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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! Output variables
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double precision,intent(out) :: rhoL(nBas,nBas,nS)
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double precision,intent(out) :: rhoR(nBas,nBas,nS)
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rhoL(:,:,:) = 0d0
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rhoR(:,:,:) = 0d0
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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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!$OMP PRIVATE(q,p,jb,m) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do m=1,nS
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rhoL(p,q,m) = rhoL(p,q,m) &
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+ ERI(p,j,b,q)*0.5d0*(XpY(m,jb) + XmY(m,jb)) &
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+ ERI(p,b,j,q)*0.5d0*(XpY(m,jb) - XmY(m,jb))
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rhoR(p,q,m) = rhoR(p,q,m) &
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+ (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*0.5d0*(XpY(m,jb) + XmY(m,jb)) &
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+ (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*0.5d0*(XpY(m,jb) - XmY(m,jb))
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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end subroutine
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