mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-16 04:31:32 +02:00
.. | ||
density_for_dft.irp.f | ||
EZFIO.cfg | ||
NEED | ||
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| folder (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`