mirror of
https://github.com/pfloos/quack
synced 2024-06-01 10:55:28 +02:00
59 lines
1.3 KiB
Fortran
59 lines
1.3 KiB
Fortran
subroutine BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB)
|
|
|
|
! Compute the BSE static kernel for the coupling block
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
double precision,intent(in) :: eta
|
|
double precision,intent(in) :: lambda
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: Omega(nS)
|
|
double precision,intent(in) :: rho(nBas,nBas,nS)
|
|
|
|
! Local variables
|
|
|
|
double precision :: chi
|
|
double precision :: eps
|
|
integer :: i,j,a,b,ia,jb,kc
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: KB(nS,nS)
|
|
|
|
! Initialize
|
|
|
|
KB(:,:) = 0d0
|
|
|
|
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,nS
|
|
eps = Omega(kc)**2 + eta**2
|
|
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
|
|
enddo
|
|
|
|
KB(ia,jb) = KB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine BSE_static_kernel_KB
|