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24 lines
542 B
Fortran
24 lines
542 B
Fortran
BEGIN_PROVIDER [ double precision, energy_det_i, (N_det) ]
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implicit none
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BEGIN_DOC
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! Fock Energy of determinant |I> (sum of epsilon_i)
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END_DOC
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integer :: i, k, n
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integer :: list(elec_alpha_num)
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do k=1,N_det
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call bitstring_to_list(psi_det(1,1,k), list, n, N_int)
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energy_det_i(k) = nuclear_repulsion
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do i=1,n
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energy_det_i(k) += fock_matrix_diag_mo(list(i))
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enddo
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call bitstring_to_list(psi_det(1,2,k), list, n, N_int)
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do i=1,n
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energy_det_i(k) += fock_matrix_diag_mo(list(i))
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enddo
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enddo
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END_PROVIDER
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