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EZFIO.cfg | ||
keywords.irp.f | ||
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README.rst |
============ dft_keywords ============ This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as: * :option:`dft_keywords exchange_functional` * :option:`dft_keywords correlation_functional` * :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program 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.