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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


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.