2018-12-21 00:13:41 +01:00
.. _dft_keywords:
.. program :: dft_keywords
.. default-role :: option
============
2018-12-28 19:12:53 +01:00
dft_keywords
2018-12-21 00:13:41 +01:00
============
2018-12-25 18:59:11 +01:00
This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:
2018-12-21 00:13:41 +01:00
2018-12-28 19:12:53 +01:00
# :option: `dft_keywords exchange_functional`
# :option: `dft_keywords correlation_functional`
# :option: `dft_keywords HF_exchange` : only relevent for the :ref: `ks_scf` program
2018-12-21 00:13:41 +01:00
2018-12-25 18:59:11 +01:00
The keyword for the range separation parameter :math: `\mu` is the :option: `ao_two_e_erf_integrals mu_erf` keyword.
2018-12-21 00:13:41 +01:00
2018-12-28 19:12:53 +01:00
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.
2018-12-21 00:13:41 +01:00
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.
2018-12-25 18:59:11 +01:00
Providers
---------
2018-12-21 00:13:41 +01:00
2018-12-25 18:59:11 +01:00
.. c:var :: dft_type
.. code :: text
character*(32) :: dft_type
File: :file: `keywords.irp.f`
defines the type of DFT applied: LDA, GGA etc ...
2018-12-21 00:13:41 +01:00