mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
111 lines
2.5 KiB
ReStructuredText
111 lines
2.5 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.
|
||
|
|
These keywords are related to the following programs of the |QP| core modules:
|
||
|
|
|
||
|
|
* :ref:`ks_scf` : Kohn-Sham |DFT|
|
||
|
|
* :ref:`rs_ks_scf` : Range separated Hybrids |DFT|
|
||
|
|
|
||
|
|
|
||
|
|
Modifying the exchange/correlation functionals
|
||
|
|
----------------------------------------------
|
||
|
|
To modify the exchange/correlation functionals, see the following keywords:
|
||
|
|
|
||
|
|
* :option:`dft_keywords exchange_functional`: type of exchange functionals
|
||
|
|
* :option:`dft_keywords correlation_functional`: type of correlation functionals
|
||
|
|
|
||
|
|
Each of these keywords can have the following value:
|
||
|
|
* "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version
|
||
|
|
* "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version
|
||
|
|
|
||
|
|
|
||
|
|
Modifying the amount of |HF| exchange
|
||
|
|
-------------------------------------
|
||
|
|
* :option:`dft_keywords HF_exchange` : only relevent for the :ref:`ks_scf` program
|
||
|
|
|
||
|
|
|
||
|
|
Other related keywords not defined in :ref:`module_dft_keywords`
|
||
|
|
----------------------------------------------------------------
|
||
|
|
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`
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. c:var:: same_xc_func
|
||
|
|
|
||
|
|
|
||
|
|
File : :file:`dft_keywords/keywords.irp.f`
|
||
|
|
|
||
|
|
.. code:: fortran
|
||
|
|
|
||
|
|
logical :: same_xc_func
|
||
|
|
|
||
|
|
|
||
|
|
true if the exchange and correlation functionals are the same
|
||
|
|
|
||
|
|
Needs:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:data:`correlation_functional`
|
||
|
|
* :c:data:`exchange_functional`
|
||
|
|
|
||
|
|
|