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59 lines
1.1 KiB
ReStructuredText
59 lines
1.1 KiB
ReStructuredText
.. _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:exchange_functional
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# :option:correlation_functional
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# :option:HF_exchange : only relevent for the :ref:`ks_scf` program
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# :option:density_for_dft : mainly relevent for multi-determinant range separated DFT, see the plugins of eginer.
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The keyword for the range separation parameter :math:`\mu` is the :option:`ao_two_e_erf_integrals mu_erf` 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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.. code:: text
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character*(32) :: dft_type
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File: :file:`keywords.irp.f`
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defines the type of DFT applied: LDA, GGA etc ...
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