mirror of https://github.com/pfloos/quack
92 lines
2.3 KiB
Fortran
92 lines
2.3 KiB
Fortran
subroutine GTpp_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB)
|
|
|
|
! Compute the off-diagonal dynamic part of the Bethe-Salpeter equation matrices for GT
|
|
|
|
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
|
|
integer :: i,j,a,b,ia,jb,cd,kl
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: TB(nS,nS)
|
|
double precision,intent(out) :: ZB(nS,nS)
|
|
|
|
! Initialization
|
|
|
|
TB(:,:) = 0d0
|
|
ZB(:,:) = 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
|
|
|
|
do cd=1,nVV
|
|
eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(b))
|
|
chi = chi + rho1(i,j,cd)*rho1(b,a,cd)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
do kl=1,nOO
|
|
eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(j))
|
|
chi = chi + rho2(i,j,kl)*rho2(b,a,kl)*eps/(eps**2 + eta**2)
|
|
end do
|
|
|
|
TB(ia,jb) = TB(ia,jb) + lambda*chi
|
|
|
|
chi = 0d0
|
|
|
|
do cd=1,nVV
|
|
eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(b))
|
|
chi = chi + rho1(i,j,cd)*rho1(b,a,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
|
end do
|
|
|
|
do kl=1,nOO
|
|
eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(j))
|
|
chi = chi + rho2(i,a,kl)*rho2(b,a,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
|
end do
|
|
|
|
ZB(ia,jb) = ZB(ia,jb) - lambda*chi
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end subroutine
|