sort_by_fock_energies

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:

  • ao_num

  • fock_matrix_mo

  • mo_coef

  • mo_num

Calls:

  • dsort()

  • save_mos()

Touches:

  • mo_coef