mirror of https://github.com/pfloos/quack
44 lines
979 B
Fortran
44 lines
979 B
Fortran
subroutine self_energy_exchange_diag(nBas,c,P,ERI,SigX)
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! Compute the diagonal elements of the exchange 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) :: nBas
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: P(nBas,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 :: mu,nu
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integer :: q
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double precision,allocatable :: Fx(:,:)
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! Output variables
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double precision,intent(out) :: SigX(nBas)
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! Compute exchange part of the self-energy in the AO basis
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allocate(Fx(nBas,nBas))
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call exchange_matrix_AO_basis(nBas,P,ERI,Fx)
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! Compute exchange part of the self-energy in the MO basis
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SigX(:) = 0d0
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do q=1,nBas
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do mu=1,nBas
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do nu=1,nBas
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SigX(q) = SigX(q) + c(mu,q)*Fx(mu,nu)*c(nu,q)
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end do
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end do
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end do
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deallocate(Fx)
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end subroutine
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