quantum_package/docs/source/modules/dft_keywords.rst

.. _dft_keywords: 
 
.. program:: dft_keywords 
 
.. default-role:: option 
 
============
dft_keywords
============

This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:

* :option:`dft_keywords exchange_functional`
* :option:`dft_keywords correlation_functional`
* :option:`dft_keywords HF_exchange`  : only relevent for the :c:func:`rs_ks_scf` program

The keyword for the **range separation parameter**  :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.

The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword.
 
 
 
EZFIO parameters 
---------------- 
 
.. option:: exchange_functional
 
    name of the exchange functional
 
    Default: short_range_LDA
 
.. option:: correlation_functional
 
    name of the correlation functional
 
    Default: short_range_LDA
 
.. option:: HF_exchange
 
    Percentage of HF exchange in the DFT model
 
    Default: 0.
 
 
Providers 
--------- 
 

.. c:var:: dft_type

    .. code:: text

        character*(32)	:: dft_type

    File: :file:`keywords.irp.f`

    defines the type of DFT applied: LDA, GGA etc ...