9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-16 01:25:18 +02:00
qp2/src/aux_quantities
2019-04-09 00:10:01 +02:00
..
EZFIO.cfg added the definition of the input density in the AO basis 2019-04-09 00:10:01 +02:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Folder -> directory 2019-01-29 23:10:00 +01:00

==============
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.