mirror of
https://github.com/pfloos/quack
synced 2024-07-12 22:24:44 +02:00
212 lines
5.0 KiB
Fortran
212 lines
5.0 KiB
Fortran
subroutine excitation_density_Tmatrix(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,ERI,rho1st,rho2st, &
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X1s,Y1s,rho1s,X2s,Y2s,rho2s,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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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
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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integer,intent(in) :: nOOs
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integer,intent(in) :: nOOt
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double precision,intent(in) :: X1s(nVVs,nVVs)
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double precision,intent(in) :: Y1s(nOOs,nVVs)
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double precision,intent(in) :: X2s(nVVs,nOOs)
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double precision,intent(in) :: Y2s(nOOs,nOOs)
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integer,intent(in) :: nVVs
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integer,intent(in) :: nVVt
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double precision,intent(in) :: X1t(nVVt,nVVt)
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double precision,intent(in) :: Y1t(nOOt,nVVt)
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double precision,intent(in) :: X2t(nVVt,nOOt)
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double precision,intent(in) :: Y2t(nOOt,nOOt)
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! Local variables
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: p
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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) :: rho1s(nBas,nO,nVVs)
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double precision,intent(out) :: rho2s(nBas,nV,nOOs)
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double precision,intent(out) :: rho1t(nBas,nO,nVVt)
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double precision,intent(out) :: rho2t(nBas,nV,nOOt)
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double precision,intent(out) :: rho1st(nBas,nO,nVVt)
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double precision,intent(out) :: rho2st(nBas,nV,nOOt)
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! Initialization
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rho1s(:,:,:) = 0d0
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rho2s(:,:,:) = 0d0
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rho1t(:,:,:) = 0d0
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rho2t(:,:,:) = 0d0
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rho1st(:,:,:) = 0d0
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rho2st(:,:,:) = 0d0
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!----------------------------------------------
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! Singlet manifold
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do ab=1,nVVs
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho1s(p,i,ab) = rho1s(p,i,ab) + 2.0d0*ERI(p,i,c,d)*X1s(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,nO
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kl = kl + 1
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rho1s(p,i,ab) = rho1s(p,i,ab) + 2.0d0*ERI(p,i,k,l)*Y1s(kl,ab)
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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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do a=1,nV-nR
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do ij=1,nOOs
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho2s(p,a,ij) = rho2s(p,a,ij) + 2.0d0*ERI(p,nO+a,c,d)*X2s(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,nO
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kl = kl + 1
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rho2s(p,a,ij) = rho2s(p,a,ij) + 2.0d0*ERI(p,nO+a,k,l)*Y2s(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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!----------------------------------------------
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! Triplet manifold
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do ab=1,nVVt
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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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rho1t(p,i,ab) = rho1t(p,i,ab) + 1d0*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1t(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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rho1t(p,i,ab) = rho1t(p,i,ab) + 1d0*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1t(kl,ab)
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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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do a=1,nV-nR
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do ij=1,nOOt
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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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rho2t(p,a,ij) = rho2t(p,a,ij) + 1d0*(ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2t(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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rho2t(p,a,ij) = rho2t(p,a,ij) + 1d0*(ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2t(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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!----------------------------------------------
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! Singlet-triplet crossed term
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do ab=1,nVVt
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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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rho1st(p,i,ab) = rho1st(p,i,ab) + 2d0*ERI(p,i,c,d)*X1t(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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rho1st(p,i,ab) = rho1st(p,i,ab) + 2d0*ERI(p,i,k,l)*Y1t(kl,ab)
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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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do a=1,nV-nR
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do ij=1,nOOt
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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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rho2st(p,a,ij) = rho2st(p,a,ij) + 2d0*ERI(p,nO+a,c,d)*X2t(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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rho2st(p,a,ij) = rho2st(p,a,ij) + 2d0*ERI(p,nO+a,k,l)*Y2t(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
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