mirror of https://github.com/pfloos/quack
153 lines
3.1 KiB
Fortran
153 lines
3.1 KiB
Fortran
subroutine static_Tmatrix_D_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD)
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! Compute the OOOO block of the static T-matrix
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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) :: ispin
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double precision,intent(in) :: eta
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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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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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integer,intent(in) :: nOOx
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integer,intent(in) :: nVVx
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double precision,intent(in) :: lambda
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double precision,intent(in) :: Om1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Om2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,k,l,ij,kl,ef,mn
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! Output variables
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double precision,intent(out) :: TD(nOOx,nOOx)
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!===============!
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! singlet block !
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!===============!
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if(ispin == 1) then
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ij = 0
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do i=nC+1,nO
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do j=i,nO
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ij = ij + 1
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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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chi = 0d0
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do ef=1,nVV
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eps = + Om1(ef)
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chi = chi + rho1(i,j,ef)*rho1(k,l,ef)*eps/(eps**2 + eta**2)
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end do
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do mn=1,nOO
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eps = - Om2(mn)
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chi = chi + rho2(i,j,mn)*rho2(k,l,mn)*eps/(eps**2 + eta**2)
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end do
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TD(ij,kl) = lambda*chi
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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 if
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!===============!
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! triplet block !
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!===============!
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if(ispin == 2 .or. ispin == 4) then
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ij = 0
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do i=nC+1,nO
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do j=i+1,nO
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ij = ij + 1
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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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chi = 0d0
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do ef=1,nVV
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eps = + Om1(ef)
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chi = chi + rho1(i,j,ef)*rho1(k,l,ef)*eps/(eps**2 + eta**2)
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end do
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do mn=1,nOO
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eps = - Om2(mn)
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chi = chi + rho2(i,j,mn)*rho2(k,l,mn)*eps/(eps**2 + eta**2)
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end do
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TD(ij,kl) = lambda*chi
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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 if
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!==================!
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! alpha-beta block !
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!==================!
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if(ispin == 3) then
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ij = 0
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do i=nC+1,nO
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do j=nC+1,nO
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ij = ij + 1
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kl = 0
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do k=nC+1,nO
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do l=nC+1,nO
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kl = kl + 1
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chi = 0d0
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do ef=1,nVV
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eps = + Om1(ef)
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chi = chi + rho1(i,j,ef)*rho1(k,l,ef)*eps/(eps**2 + eta**2)
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end do
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do mn=1,nOO
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eps = - Om2(mn)
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chi = chi + rho2(i,j,mn)*rho2(k,l,mn)*eps/(eps**2 + eta**2)
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end do
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TD(ij,kl) = lambda*chi
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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 if
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end subroutine static_Tmatrix_D_pp
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