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17 lines
618 B
Fortran
17 lines
618 B
Fortran
BEGIN_PROVIDER [double precision, shifting_constant, (N_states)]
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implicit none
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BEGIN_DOC
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! shifting_constant = (E_{Hxc} - <\Psi | V_{Hxc} | \Psi>) / N_elec
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! constant to add to the potential in order to obtain the variational energy as
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! the eigenvalue of the effective long-range Hamiltonian
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! (see original paper of Levy PRL 113, 113002 (2014), equation (17) )
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END_DOC
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integer :: istate
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do istate = 1, N_states
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shifting_constant(istate) = energy_x(istate) + energy_c(istate) + short_range_Hartree(istate) - Trace_v_Hxc(istate)
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enddo
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shifting_constant = shifting_constant / dble(elec_num)
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END_PROVIDER
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