mirror of
https://github.com/pfloos/quack
synced 2024-09-01 17:13:45 +02:00
155 lines
3.4 KiB
Fortran
155 lines
3.4 KiB
Fortran
subroutine static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC)
|
|
|
|
! Compute the VVVV 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,external :: Kronecker_delta
|
|
double precision :: chi
|
|
double precision :: eps
|
|
integer :: a,b,c,d,ab,cd,ef,mn
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: TC(nVVx,nVVx)
|
|
|
|
!===============!
|
|
! singlet block !
|
|
!===============!
|
|
|
|
if(ispin == 1) then
|
|
|
|
ab = 0
|
|
do a=nO+1,nBas-nR
|
|
do b=a,nBas-nR
|
|
ab = ab + 1
|
|
|
|
cd = 0
|
|
do c=nO+1,nBas-nR
|
|
do d=c,nBas-nR
|
|
cd = cd + 1
|
|
|
|
chi = 0d0
|
|
|
|
do ef=1,nVV
|
|
eps = + Om1(ef)
|
|
chi = chi + rho1(a,b,ef)*rho1(c,d,ef)*eps/(eps**2 + eta**2) &
|
|
+ rho1(a,b,ef)*rho1(d,c,ef)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
do mn=1,nOO
|
|
eps = - Om2(mn)
|
|
chi = chi + rho2(a,b,mn)*rho2(c,d,mn)*eps/(eps**2 + eta**2) &
|
|
+ rho2(a,b,mn)*rho2(d,c,mn)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
TC(ab,cd) = 0.5d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
|
|
|
|
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
|
|
|
|
cd = 0
|
|
do c=nO+1,nBas-nR
|
|
do d=c+1,nBas-nR
|
|
cd = cd + 1
|
|
|
|
chi = 0d0
|
|
|
|
do ef=1,nVV
|
|
eps = + Om1(ef)
|
|
chi = chi + rho1(a,b,ef)*rho1(c,d,ef)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
do mn=1,nOO
|
|
eps = - Om2(mn)
|
|
chi = chi + rho2(a,b,mn)*rho2(c,d,mn)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
TC(ab,cd) = 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
|
|
|
|
cd = 0
|
|
do c=nO+1,nBas-nR
|
|
do d=nO+1,nBas-nR
|
|
cd = cd + 1
|
|
|
|
chi = 0d0
|
|
|
|
do ef=1,nVV
|
|
eps = + Om1(ef)
|
|
chi = chi + rho1(a,b,ef)*rho1(c,d,ef)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
do mn=1,nOO
|
|
eps = - Om2(mn)
|
|
chi = chi + rho2(a,b,mn)*rho2(c,d,mn)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
TC(ab,cd) = lambda*chi
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
end subroutine static_Tmatrix_C_pp
|