mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
54 lines
1.2 KiB
Fortran
54 lines
1.2 KiB
Fortran
subroutine static_screening_WA_so(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
|
|
|
|
! Compute the OOVV block of the static screening W for the resonant block
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas,nC,nO,nV,nR,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) :: WA(nS,nS)
|
|
|
|
! Initialize
|
|
|
|
WA(:,:) = 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,j,kc)*rho(a,b,kc)*Omega(kc)/eps
|
|
enddo
|
|
|
|
WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 2d0*lambda*chi
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine static_screening_WA_so
|