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69 lines
1.3 KiB
ReStructuredText
69 lines
1.3 KiB
ReStructuredText
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.. _module_dft_keywords:
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.. program:: dft_keywords
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.. default-role:: option
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============
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dft_keywords
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============
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This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:
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* :option:`dft_keywords exchange_functional`
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* :option:`dft_keywords correlation_functional`
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* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program
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The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.
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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.
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EZFIO parameters
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----------------
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.. option:: exchange_functional
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name of the exchange functional
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Default: short_range_LDA
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.. option:: correlation_functional
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name of the correlation functional
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Default: short_range_LDA
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.. option:: HF_exchange
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Percentage of HF exchange in the DFT model
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Default: 0.
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Providers
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---------
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.. c:var:: dft_type
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File : :file:`dft_keywords/keywords.irp.f`
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.. code:: fortran
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character*(32) :: dft_type
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defines the type of DFT applied: LDA, GGA etc ...
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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