mirror of https://github.com/pfloos/quack
59 lines
1.4 KiB
Fortran
59 lines
1.4 KiB
Fortran
subroutine static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,W)
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! Compute the second-order static BSE kernel for the resonant block (only for singlets!)
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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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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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 :: chi
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integer :: p,q,r,s
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integer :: m
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double precision :: dem
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! Output variables
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double precision,intent(out) :: W(nBas,nBas,nBas,nBas)
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!------------------------------------------------
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! Compute static screening (physicist's notation)
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!------------------------------------------------
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do p=1,nBas
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do q=1,nBas
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do r=1,nBas
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do s=1,nBas
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chi = 0d0
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do m=1,nS
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dem = Om(m)**2 + eta**2
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chi = chi + rho(p,q,m)*rho(r,s,m)*Om(m)/dem
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enddo
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W(p,s,q,r) = - lambda*ERI(p,s,q,r) + 4d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine static_kernel_W
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