mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 03:42:21 +01:00
| .. | ||
| e_xc_general.irp.f | ||
| effective_pot.irp.f | ||
| mu_erf_dft.irp.f | ||
| NEED | ||
| one_e_energy_dft.irp.f | ||
| pot_general.irp.f | ||
| README.rst | ||
| sr_coulomb.irp.f | ||
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