mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
17 lines
659 B
ReStructuredText
17 lines
659 B
ReStructuredText
===============
|
|
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`
|
|
|