save_natorb

Save natural MOs into the EZFIO

This program reads the wave function stored in the EZFIO folder,

extracts the corresponding natural orbitals and set them as the new MOs

If this is a multi-state calculation, the density matrix that produces the natural orbitals

is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).

Needs:

read_wf

Calls:

ezfio_set_mo_one_e_ints_io_mo_integrals_e_n() ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic() 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_occ

read_wf