mirror of https://github.com/pfloos/quack
152 lines
3.1 KiB
Fortran
152 lines
3.1 KiB
Fortran
subroutine static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB)
|
|
|
|
! Compute the VVOO block of the static T-matrix
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: ispin
|
|
double precision,intent(in) :: eta
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nOO
|
|
integer,intent(in) :: nVV
|
|
integer,intent(in) :: nOOx
|
|
integer,intent(in) :: nVVx
|
|
double precision,intent(in) :: lambda
|
|
double precision,intent(in) :: Om1(nVV)
|
|
double precision,intent(in) :: rho1(nBas,nBas,nVV)
|
|
double precision,intent(in) :: Om2(nOO)
|
|
double precision,intent(in) :: rho2(nBas,nBas,nOO)
|
|
|
|
! Local variables
|
|
|
|
double precision :: chi
|
|
double precision :: eps
|
|
integer :: i,j,a,b,ij,ab,cd,kl
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: TB(nVVx,nOOx)
|
|
|
|
!===============!
|
|
! singlet block !
|
|
!===============!
|
|
|
|
if(ispin == 1) then
|
|
|
|
ab = 0
|
|
do a=nO+1,nBas-nR
|
|
do b=a,nBas-nR
|
|
ab = ab + 1
|
|
|
|
ij = 0
|
|
do i=nC+1,nO
|
|
do j=i,nO
|
|
ij = ij + 1
|
|
|
|
chi = 0d0
|
|
|
|
do cd=1,nVV
|
|
eps = + Om1(cd)
|
|
chi = chi + rho1(a,b,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
do kl=1,nOO
|
|
eps = - Om2(kl)
|
|
chi = chi + rho2(a,b,kl)*rho2(i,j,kl)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
TB(ab,ij) = lambda*chi
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
!===============!
|
|
! triplet block !
|
|
!===============!
|
|
|
|
if(ispin == 2 .or. ispin == 4) then
|
|
|
|
ab = 0
|
|
do a=nO+1,nBas-nR
|
|
do b=a+1,nBas-nR
|
|
ab = ab + 1
|
|
|
|
ij = 0
|
|
do i=nC+1,nO
|
|
do j=i+1,nO
|
|
ij = ij + 1
|
|
|
|
chi = 0d0
|
|
|
|
do cd=1,nVV
|
|
eps = + Om1(cd)
|
|
chi = chi + rho1(a,b,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
do kl=1,nOO
|
|
eps = - Om2(kl)
|
|
chi = chi + rho2(a,b,kl)*rho2(i,j,kl)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
TB(ab,ij) = lambda*chi
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
!==================!
|
|
! alpha-beta block !
|
|
!==================!
|
|
|
|
if(ispin == 3) then
|
|
|
|
ab = 0
|
|
do a=nO+1,nBas-nR
|
|
do b=nO+1,nBas-nR
|
|
ab = ab + 1
|
|
|
|
ij = 0
|
|
do i=nC+1,nO
|
|
do j=nC+1,nO
|
|
ij = ij + 1
|
|
|
|
chi = 0d0
|
|
|
|
do cd=1,nVV
|
|
eps = + Om1(cd)
|
|
chi = chi + rho1(a,b,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
do kl=1,nOO
|
|
eps = - Om2(kl)
|
|
chi = chi + rho2(a,b,kl)*rho2(i,j,kl)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
TB(ab,ij) = lambda*chi
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
end subroutine static_Tmatrix_B_pp
|