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qp2/src/density_for_dft
2019-04-09 00:10:01 +02:00
..
density_for_dft.irp.f added the definition of the input density in the AO basis 2019-04-09 00:10:01 +02:00
EZFIO.cfg add normalize_dm 2019-03-27 18:29:08 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Folder -> directory 2019-01-29 23:10:00 +01:00

===============
density_for_dft
===============


This module defines the *provider* of the density used for the |DFT| related
calculations.  This definition is done through the keyword
:option:`density_for_dft density_for_dft`.  The density can be:

* `WFT`: the density is computed with a potentially multi determinant wave
  function (see variables `psi_det` and `psi_det`)# input_density: the density
  is set to a density previously stored in the |EZFIO| directory (see
  ``aux_quantities``)
* `damping_rs_dft`: the density is damped between the input_density and the WFT
  density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`