SAVE_ONE_E_DM(1)

NAME
save_one_e_dm - | Quantum Package > 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 module_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 module_density_for_dft).

Needs:

•   read_wf

    Calls:

•   routine_save_one_e_dm()

    Touches:

•   read_wf

AUTHOR
A. Scemama, E. Giner

COPYRIGHT
2019, A. Scemama, E. Giner