mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 02:23:51 +01:00
69 lines
1.3 KiB
ReStructuredText
69 lines
1.3 KiB
ReStructuredText
|
.. _module_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
|
||
|
|
|
||
|
|
|
||
|
|
File : :file:`dft_keywords/keywords.irp.f`
|
||
|
|
|
||
|
|
.. code:: fortran
|
||
|
|
|
||
|
|
character*(32) :: dft_type
|
||
|
|
|
||
|
|
|
||
|
|
defines the type of DFT applied: LDA, GGA etc ...
|
||
|
|
|
||
|
|
Needs:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:data:`correlation_functional`
|
||
|
|
* :c:data:`exchange_functional`
|
||
|
|
|
||
|
|
|