aux_quantities

This module contains some global variables (such as densities and energies) which are stored in the EZFIO directory in a different place than determinants. This is used in practice to store density matrices which can be obtained from any method, as long as they are stored in the same MO basis which is used for the calculations. In RSDFT calculations, this can be done to perform damping on the density in order to speed up the convergence.

The main providers of that module are:

• data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo which are the one-body alpha and beta densities which are necessary read from the EZFIO directory.

Thanks to these providers you can use any density matrix that does not necessarily corresponds to that of the current wave function.

EZFIO parameters

data_energy_var

Variational energy computed with the wave function

data_energy_proj

Projected energy computed with the wave function

data_one_e_dm_alpha_mo

Alpha one body density matrix on the MO basis computed with the wave function

data_one_e_dm_beta_mo

Beta one body density matrix on the MO basis computed with the wave function

data_one_e_dm_alpha_ao

Alpha one body density matrix on the AO basis computed with the wave function

data_one_e_dm_beta_ao

Beta one body density matrix on the AO basis computed with the wave function