mirror of https://github.com/pfloos/quack
48 lines
1.1 KiB
Fortran
48 lines
1.1 KiB
Fortran
subroutine GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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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
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nR
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integer,intent(in) :: 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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! Local variables
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integer :: ia,jb,p,q,j,b
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! Output variables
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double precision,intent(out) :: rho(nBas,nBas,nS)
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rho(:,:,:) = 0d0
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nS,rho,ERI,XpY) &
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!$OMP PRIVATE(q,p,jb,ia) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do ia=1,nS
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rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
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end do
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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end subroutine
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