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mirror of https://github.com/pfloos/quack synced 2024-12-23 21:03:47 +01:00
QuAcK/src/MBPT/static_screening_WB.f90

59 lines
1.3 KiB
Fortran

subroutine static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
! Compute the static screening W 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) :: WB(nS,nS)
! Initialize
WB(:,:) = 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
WB(ia,jb) = WB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine static_screening_WB