mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-22 20:34:05 +01:00
24 lines
529 B
Fortran
24 lines
529 B
Fortran
BEGIN_PROVIDER [ double precision, energy_det_i, (N_det) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Fock Energy of determinant |I> (sum of epsilon_i)
|
|
END_DOC
|
|
integer :: i, k, n
|
|
integer :: list(elec_alpha_num)
|
|
|
|
do k=1,N_det
|
|
call bitstring_to_list(psi_det(1,1,k), list, n, N_int)
|
|
energy_det_i(k) = 0.d0
|
|
do i=1,n
|
|
energy_det_i(k) += fock_matrix_diag_mo(list(i))
|
|
enddo
|
|
call bitstring_to_list(psi_det(1,2,k), list, n, N_int)
|
|
do i=1,n
|
|
energy_det_i(k) += fock_matrix_diag_mo(list(i))
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
|