QuantumPackage/src/aux_quantities/README.rst

==============
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:

* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`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.