mirror of
https://github.com/pfloos/quack
synced 2025-01-05 10:59:38 +01:00
67 lines
1.5 KiB
Fortran
67 lines
1.5 KiB
Fortran
subroutine GGW_ppBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,KB)
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! Compute the VVOO block of the static screening W for the pp-BSE
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision,external :: Kronecker_delta
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double precision :: chi
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double precision :: eps
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integer :: a,b,i,j,ab,ij,m
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! Output variables
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double precision,intent(out) :: KB(nVV,nOO)
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! Initialization
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KB(:,:) = 0d0
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!---------------!
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! SpinOrb block !
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!---------------!
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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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ij = 0
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do i=nC+1,nO
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do j=i+1,nO
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ij = ij + 1
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chi = 0d0
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do m=1,nS
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eps = Om(m)**2 + eta**2
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chi = chi - rho(i,a,m)*rho(j,b,m)*Om(m)/eps &
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+ rho(i,b,m)*rho(a,j,m)*Om(m)/eps
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end do
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KB(ab,ij) = 2d0*lambda*chi
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end do
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end do
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end do
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end do
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end subroutine
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