SORT_BY_FOCK_ENERGIES(1)

NAME
sort_by_fock_energies - | Quantum Package > Program that saves the current MOs ordered by diagonal element of the Fock operator.

Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.

Needs:

•   fock_matrix_mo

•   ao_num

•   mo_num

•   mo_coef

    Calls:

•   dsort()

•   save_mos()

    Touches:

•   mo_coef

AUTHOR
A. Scemama, E. Giner

COPYRIGHT
2019, A. Scemama, E. Giner