mirror of https://github.com/pfloos/quack
153 lines
3.2 KiB
Fortran
153 lines
3.2 KiB
Fortran
subroutine static_Tmatrix_C_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC)
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! Compute the VVVV 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,external :: Kronecker_delta
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double precision :: chi
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double precision :: eps
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integer :: a,b,c,d,ab,cd,ef,mn
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! Output variables
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double precision,intent(out) :: TC(nVVx,nVVx)
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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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ab = 0
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do a=nO+1,nBas-nR
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do b=a,nBas-nR
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ab = ab + 1
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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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chi = 0d0
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do ef=1,nVV
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eps = + Om1(ef)
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chi = chi + rho1(a,b,ef)*rho1(c,d,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(a,b,mn)*rho2(c,d,mn)*eps/(eps**2 + eta**2)
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end do
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TC(ab,cd) = lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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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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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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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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chi = 0d0
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do ef=1,nVV
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eps = + Om1(ef)
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chi = chi + rho1(a,b,ef)*rho1(c,d,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(a,b,mn)*rho2(c,d,mn)*eps/(eps**2 + eta**2)
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end do
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TC(ab,cd) = 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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ab = 0
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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cd = cd + 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(a,b,ef)*rho1(c,d,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(a,b,mn)*rho2(c,d,mn)*eps/(eps**2 + eta**2)
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end do
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TC(ab,cd) = 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_C_pp
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