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qp2/src/density_for_dft
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bpradines 1935cc845e removed nan in density_for_dft when no beta electrons
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density_for_dft.irp.f removed nan in density_for_dft when no beta electrons 2021-03-30 14:58:21 +02:00
EZFIO.cfg beginning the cleaning of two_body_rdm 2020-03-18 15:13:49 +01:00
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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`