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mirror of https://github.com/pfloos/quack synced 2024-12-24 21:33:45 +01:00
QuAcK/src/MBPT/excitation_density_Tmatrix.f90
2021-10-17 23:04:22 +02:00

208 lines
4.6 KiB
Fortran

subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
! Compute excitation densities for T-matrix self-energy
implicit none
! Input variables
integer,intent(in) :: ispin
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: X1(nVV,nVV)
double precision,intent(in) :: Y1(nOO,nVV)
double precision,intent(in) :: X2(nVV,nOO)
double precision,intent(in) :: Y2(nOO,nOO)
! Local variables
integer :: k,l
integer :: c,d
integer :: p,q
integer :: ab,cd,ij,kl
double precision,external :: Kronecker_delta
! Output variables
double precision,intent(out) :: rho1(nBas,nBas,nVV)
double precision,intent(out) :: rho2(nBas,nBas,nOO)
! Initialization
rho1(:,:,:) = 0d0
rho2(:,:,:) = 0d0
!----------------------------------------------
! Singlet manifold
!----------------------------------------------
if(ispin == 1) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=c,nBas-nR
cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab)
end do
end do
kl = 0
do k=nC+1,nO
do l=k,nO
kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab)
end do
end do
end do
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=c,nBas-nR
cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=k,nO
kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij)
end do
end do
end do
end do
end do
end if
!----------------------------------------------
! Triplet manifold
!----------------------------------------------
if(ispin == 2 .or. ispin == 4) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab)
end do
end do
end do
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij)
end do
end do
end do
end do
end do
end if
!----------------------------------------------
! alpha-beta block
!----------------------------------------------
if(ispin == 3) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab)
end do
end do
kl = 0
do k=nC+1,nO
do l=nC+1,nO
kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab)
end do
end do
end do
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=nC+1,nO
kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij)
end do
end do
end do
end do
end do
end if
end subroutine excitation_density_Tmatrix