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QuantumPackage/src/density_for_dft
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Emmanuel Giner LCT 18ef6ab116 adding all states routines properly
2019-07-01 17:33:11 +02:00
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density_for_dft.irp.f adding all states routines properly 2019-07-01 17:33:11 +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

README.rst 

===============
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`