mirror of https://github.com/pfloos/quack
51 lines
1.1 KiB
Fortran
51 lines
1.1 KiB
Fortran
double precision function GGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: i,j,a,b
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double precision :: eps
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GGF2_SigC = 0d0
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = w + eHF(a) - eHF(i) - eHF(j)
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GGF2_SigC = GGF2_SigC + 0.5d0*(ERI(p,a,i,j) - ERI(p,a,j,i))**2*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = w + eHF(i) - eHF(a) - eHF(b)
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GGF2_SigC = GGF2_SigC + 0.5d0*(ERI(p,i,a,b) - ERI(p,i,b,a))**2*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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end function
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