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https://github.com/pfloos/quack
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41 lines
902 B
Fortran
41 lines
902 B
Fortran
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subroutine xc_potential(nBas,c,Fx,Fc,Vxc)
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! Compute the exchange-correlation 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,nspin)
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double precision,intent(in) :: Fx(nBas,nBas,nspin)
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double precision,intent(in) :: Fc(nBas,nBas,nspin)
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! Local variables
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integer :: mu,nu
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integer :: p
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integer :: ispin
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! Output variables
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double precision,intent(out) :: Vxc(nBas,nspin)
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! Compute Vxc
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Vxc(:,:) = 0d0
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do p=1,nBas
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do ispin=1,nspin
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do mu=1,nBas
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do nu=1,nBas
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Vxc(p,ispin) = Vxc(p,ispin) &
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+ c(mu,p,ispin)*(Fx(mu,nu,ispin) + Fc(mu,nu,ispin))*c(nu,p,ispin)
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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 xc_potential
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