mirror of https://github.com/pfloos/quack
107 lines
2.2 KiB
Fortran
107 lines
2.2 KiB
Fortran
subroutine UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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! Compute excitation densities for unrestricted reference
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nSa
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nSt,nSt)
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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,nSt,nspin)
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! Initialization
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rho(:,:,:,:) = 0d0
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!-------------!
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! alpha block !
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!-------------!
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do p=nC(1)+1,nBas-nR(1)
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do q=nC(1)+1,nBas-nR(1)
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! Same-spin contribution
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do ia=1,nSt
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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rho(p,q,ia,1) = rho(p,q,ia,1) + ERI_aaaa(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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! Opposite-spin contribution
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do ia=1,nSt
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jb = nSa
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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rho(p,q,ia,1) = rho(p,q,ia,1) + ERI_aabb(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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!------------!
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! Beta block !
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!------------!
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do p=nC(2)+1,nBas-nR(2)
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do q=nC(2)+1,nBas-nR(2)
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! Opposite-spin contribution
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do ia=1,nSt
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(j,p,b,q)*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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! Same-spin contribution
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do ia=1,nSt
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jb = nSa
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_bbbb(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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end subroutine
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