save_natorb

Save natural MOs into the EZFIO.

This program reads the wave function stored in the EZFIO directory, extracts the corresponding natural orbitals and setd them as the new MOs.

If this is a multi-state calculation, the density matrix that produces the natural orbitals is obtained from an average of the density matrices of each state with the corresponding determinants state_average_weight

Needs:

read_wf

Calls:

ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic() ezfio_set_mo_one_e_ints_io_mo_integrals_n_e() ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo()

ezfio_set_mo_one_e_ints_io_mo_one_e_integrals() ezfio_set_mo_two_e_ints_io_mo_two_e_integrals()

save_natural_mos() save_ref_determinant()

Touches:

mo_coef

mo_occ

read_wf