mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
30 lines
1.3 KiB
ReStructuredText
30 lines
1.3 KiB
ReStructuredText
|
dft_one_e
|
||
|
|
=========
|
||
|
|
|
||
|
|
This module defines the most important providers needed for the |DFT| and |RSDFT| calculations:
|
||
|
|
|
||
|
|
* :c:data:`energy_x` and :c:data:`energy_c` : the *exchange* and *correlation* energy functionals (see :file:`e_xc_general.irp.f`)
|
||
|
|
|
||
|
|
* :c:data:`potential_x_alpha_ao` and :c:data:`potential_x_beta_ao` : the exchange potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
|
||
|
|
|
||
|
|
* :c:data:`potential_c_alpha_ao` and :c:data:`potential_c_beta_ao` : the correlation potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
|
||
|
|
|
||
|
|
|
||
|
|
These providers are then used in the :ref:`ks_scf` and :ref:`rs_ks_scf` programs, together within some |RSDFT| external
|
||
|
|
plugins (see `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||
|
|
|
||
|
|
The flexibility of the functionals is handle by the two following keywords (see :ref:`module_dft_keywords`):
|
||
|
|
|
||
|
|
* :option:`dft_keywords exchange_functional` : defines which *exchange* functionals will be set
|
||
|
|
|
||
|
|
* :option:`dft_keywords correlation_functional` : defines which *correlation* functionals will be set
|
||
|
|
|
||
|
|
|
||
|
|
In the core modules of the |QP|, two functionals are implemented:
|
||
|
|
|
||
|
|
* "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
|
||
|
|
|
||
|
|
|