qp2/docs/source/modules/aux_quantities.rst

.. _module_aux_quantities: 
 
.. program:: aux_quantities 
 
.. default-role:: option 
 
==============
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.

 
 
 
EZFIO parameters 
---------------- 
 
.. option:: data_energy_var
 
    Variational energy computed with the wave function
 
 
.. option:: data_energy_proj
 
    Projected energy computed with the wave function
 
 
.. option:: data_one_e_dm_alpha_mo
 
    Alpha one body density matrix on the |MO| basis computed with the wave function
 
 
.. option:: data_one_e_dm_beta_mo
 
    Beta one body density matrix on the |MO| basis computed with the wave function
 
 
.. option:: data_one_e_dm_alpha_ao
 
    Alpha one body density matrix on the |AO| basis computed with the wave function
 
 
.. option:: data_one_e_dm_beta_ao
 
    Beta one body density matrix on the |AO| basis computed with the wave function