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30 lines
765 B
Fortran
30 lines
765 B
Fortran
subroutine hartree_energy(nBas,P,J,EH)
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! Compute the unrestricted version of the Hartree 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) :: P(nBas,nBas,nspin)
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double precision,intent(in) :: J(nBas,nBas,nspin)
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! Local variables
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: EH(nsp)
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! Compute the components of the Hartree energy
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EH(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EH(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
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+ 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
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EH(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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end subroutine hartree_energy
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