32 lines
762 B
Fortran
32 lines
762 B
Fortran
BEGIN_PROVIDER [ double precision, diagonal_H_matrix_on_psi_det, (N_det) ]
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implicit none
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BEGIN_DOC
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! Diagonal of the Hamiltonian ordered as psi_det
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END_DOC
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double precision, external :: diag_h_mat_elem
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integer :: i
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do i=1,N_det
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diagonal_H_matrix_on_psi_det(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, barycentric_electronic_energy, (N_states) ]
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implicit none
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BEGIN_DOC
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! $E_n = \sum_i {c_i^{(n)}}^2 H_{ii}$
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END_DOC
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integer :: istate,i
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barycentric_electronic_energy(:) = 0.d0
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do istate=1,N_states
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do i=1,N_det
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barycentric_electronic_energy(istate) += psi_coef(i,istate)*psi_coef(i,istate)*diagonal_H_matrix_on_psi_det(i)
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enddo
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enddo
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END_PROVIDER
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