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QuAcK/src/MBPT/dynamic_Tmatrix_ZA.f90

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subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,ZA_dyn)
! Compute the dynamic part of the Bethe-Salpeter equation matrices
implicit none
include 'parameters.h'
! Input variables
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) :: nS
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: lambda
double precision,intent(in) :: eGT(nBas)
double precision,intent(in) :: OmBSE
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
double precision :: chi
double precision :: eps
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integer :: i,j,a,b,ia,jb,cd,kl
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! Output variables
double precision,intent(out) :: ZA_dyn(nS,nS)
! Initialization
ZA_dyn(:,:) = 0d0
! Build dynamic A matrix
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
chi = 0d0
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do cd=1,nVV
eps = + OmBSE - Omega1(cd) - (eGT(a) - eGT(j))
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
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do kl=1,nOO
eps = + OmBSE - Omega2(kl) - (eGT(b) - eGT(i))
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
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end do
end do
end do
end do
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end subroutine dynamic_Tmatrix_ZA