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49 lines
924 B
ReStructuredText
49 lines
924 B
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 all keywords which are related to a DFT calculation
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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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.. option:: density_for_dft
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Type of density used for DFT calculation. If WFT it uses the density of the WFT stored in terms of determinants. If input_density it uses the one-body dm stored in data_.../ . If damping_rs_dft it uses the damping density between WFT and input_density
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Default: WFT
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.. option:: damping_for_rs_dft
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damping factor for the density used in RSFT.
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Default: 0.5
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