mirror of
https://github.com/pfloos/quack
synced 2024-07-05 19:06:01 +02:00
89 lines
2.1 KiB
Fortran
89 lines
2.1 KiB
Fortran
|
subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,A_dyn)
|
||
|
|
|
||
|
|
! Compute the 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
|
||
|
|
|
||
|
|
integer :: maxS
|
||
|
|
double precision :: chi
|
||
|
|
double precision :: eps
|
||
|
|
integer :: i,j,a,b,ia,jb,kc
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: A_dyn(nS,nS)
|
||
|
|
|
||
|
|
! Initialization
|
||
|
|
|
||
|
|
A_dyn(:,:) = 0d0
|
||
|
|
|
||
|
|
! Number of poles taken into account
|
||
|
|
|
||
|
|
maxS = nS
|
||
|
|
|
||
|
|
! 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 kc=1,maxS
|
||
|
|
|
||
|
|
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
|
||
|
|
|
||
|
|
enddo
|
||
|
|
|
||
|
|
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
|
||
|
|
|
||
|
|
chi = 0d0
|
||
|
|
do kc=1,maxS
|
||
|
|
|
||
|
|
! eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
|
||
|
|
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
|
||
|
|
|
||
|
|
! eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
|
||
|
|
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
|
||
|
|
|
||
|
|
enddo
|
||
|
|
|
||
|
|
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end subroutine dynamic_Tmatrix_A
|