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https://github.com/pfloos/quack
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81 lines
1.9 KiB
Fortran
81 lines
1.9 KiB
Fortran
subroutine excitation_density_Tmatrix_so(nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
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! Compute excitation densities for T-matrix self-energy
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: Y1(nOO,nVV)
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double precision,intent(in) :: X2(nVV,nOO)
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double precision,intent(in) :: Y2(nOO,nOO)
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! Local variables
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integer :: j,k,l
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integer :: b,c,d
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integer :: p,q
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integer :: ab,cd,ij,kl
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double precision,external :: Kronecker_delta
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! Output variables
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double precision,intent(out) :: rho1(nBas,nBas,nVV)
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double precision,intent(out) :: rho2(nBas,nBAs,nOO)
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! Initialization
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rho1(:,:,:) = 0d0
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rho2(:,:,:) = 0d0
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do ab=1,nVV
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab)
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end do
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end do
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end do
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do ij=1,nOO
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij)
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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 excitation_density_Tmatrix_so
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