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https://github.com/pfloos/quack
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42 lines
840 B
Fortran
42 lines
840 B
Fortran
subroutine mo_fock_exchange_potential(nBas,c,P,ERI,Vx)
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! Compute the exchange potential in the MO basis
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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) :: Vx(nBas)
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! Compute Vx
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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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Vx(:) = 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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Vx(q) = Vx(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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