print the wave function stored in the EZFIO folder in the intermediate normalization
it also prints a lot of information regarding the excitation operators from the reference determinant
and a first-order perturbative analysis of the wave function.
If the wave function strongly deviates from the first-order analysis, something funny is going on :)
..c:function:: routine
..code:: text
subroutine routine
File: :file:`write_integrals_erf.irp.f`
..c:function:: save_natorb
..code:: text
subroutine save_natorb
File: :file:`save_natorb.irp.f`
Save natural MOs into the EZFIO
..c:function:: save_one_body_dm
..code:: text
subroutine save_one_body_dm
File: :file:`save_one_body_dm.irp.f`
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).