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https://github.com/pfloos/quack
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68 lines
1.4 KiB
Fortran
68 lines
1.4 KiB
Fortran
subroutine excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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! Compute excitation densities for SOSEX
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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
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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,nspin)
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! Local variables
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integer :: ispin
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integer :: p,q
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integer :: i,a,j,b
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integer :: ia,jb
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! Output variables
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double precision,intent(out) :: rho(nBas,nBas,nS,nspin)
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rho(:,:,:,:) = 0d0
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! Singlet part
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ispin = 1
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do ia=1,nS
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do p=nC+1,nBas-nR
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do q=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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rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + ERI(p,j,q,b)*XpY(ia,jb,ispin)
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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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! Triplet part
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ispin = 2
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do ia=1,nS
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do p=nC+1,nBas-nR
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do q=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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rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + (ERI(p,j,q,b) - ERI(p,j,b,q))*XpY(ia,jb,ispin)
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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 excitation_density_SOSEX
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