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https://github.com/pfloos/quack
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108 lines
2.3 KiB
Fortran
108 lines
2.3 KiB
Fortran
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subroutine unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aa,ERI_ab,ERI_bb,XpY_a,XpY_b,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_aa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY_a(nSa,nSa)
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double precision,intent(in) :: XpY_b(nSb,nSb)
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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,nSa
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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_aa(p,j,q,b)*XpY_a(ia,jb)
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enddo
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enddo
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enddo
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! Opposite-spin contribution
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do ia=1,nSb
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jb = 0
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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,nSa+ia,1) = rho(p,q,nSa+ia,1) + ERI_ab(p,j,q,b)*XpY_b(ia,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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!------------
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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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! Same-spin contribution
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do ia=1,nSb
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jb = 0
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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_bb(p,j,q,b)*XpY_b(ia,jb)
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enddo
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enddo
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enddo
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! Opposite-spin contribution
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do ia=1,nSa
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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,nSb+ia,2) = rho(p,q,nSb+ia,2) + ERI_ab(j,p,b,q)*XpY_a(ia,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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end subroutine unrestricted_excitation_density
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