save_natorb
Save natural into the .
This program reads the wave function stored in the directory, extracts the corresponding natural orbitals and setd them as the new .
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_weightNeeds:
- :c
read_wfCalls:
- :c
ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic- :c
ezfio_set_mo_one_e_ints_io_mo_integrals_n_e- :c
ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo- :c
ezfio_set_mo_one_e_ints_io_mo_one_e_integrals- :c
ezfio_set_mo_two_e_ints_io_mo_two_e_integrals- :c
save_natural_mos- :c
save_ref_determinantTouches:
- :c
mo_coef- :c
mo_occ- :c
read_wf