save_one_e_dm

Program that computes the one body density on the MO and AO basis for $alpha$ and $beta$ electrons from the wave function stored in the EZFIO directory, and then saves it into the aux_quantities.

Then, the global variable aux_quantities data_one_e_dm_alpha_mo and aux_quantities data_one_e_dm_beta_mo (and the corresponding for AO) will automatically ! read this density in the next calculation. This can be used to perform damping on the density in RSDFT calculations (see density_for_dft).

Needs:

read_wf

Calls:

routine_save_one_e_dm()

Touches:

read_wf