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.. _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
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Default: sr_pbe
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.. option :: correlation_functional
name of the correlation functional
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Default: sr_pbe
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.. option :: HF_exchange
Percentage of HF exchange in the DFT model
Default: 0.
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.. option :: mu_dft_type
type of mu(r) for rsdft [ cst ]
Default: cst
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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`
