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qp2/src/dft_one_e
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e_xc_general.irp.f First python3 3 working installation 2020-03-17 18:02:29 +01:00
effective_pot.irp.f fixed the ao effective potential in DFT 2020-06-08 14:47:19 +02:00
mu_erf_dft.irp.f Fixing compilation 2023-10-16 16:37:08 +02:00
NEED Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
one_e_energy_dft.irp.f beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00
pot_general.irp.f First python3 3 working installation 2020-03-17 18:02:29 +01:00
README.rst Develop (#15) 2019-03-07 16:29:06 +01:00
sr_coulomb.irp.f beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00

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