mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 10:03:47 +01:00
| .. | ||
| EZFIO.cfg | ||
| keywords.irp.f | ||
| NEED | ||
| README.rst | ||
============ 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.