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disp: expand dispersion citation comments and docs

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loriab committed Oct 15, 2018
1 parent 7015938 commit 9fbe9f6d4d09273947923abf7761a784128f7a6d
@@ -780,7 +780,7 @@ standard functionals provided in |PSIfour| are implemented in the
``*_functionals.py`` files in the same folder.
.. literalinclude:: @SFNX_INCLUDE@psi4/driver/procrouting/dft/dft_builder.py
:lines: 29-76
:lines: 29-77
One can also use the ``dft_functional`` keyword argument to use the
orbitals generated by DFT for correlated wavefunction methods::
@@ -213,7 +213,7 @@ program is suppressed; to see it in the output file, set print > 2.
.. table:: Variants of dispersion corrections
+-------------------------------------+-----------------------------------------------------------------------+---------------------------------+--------------------------------------------------------------------------------+
| Extension [#f0]_ | Variant | Computing Program (engine) | |scf__dft_dispersion_parameters| |
| Extension [#f0]_ | Variant | Computing Program (engine) | |scf__dft_dispersion_parameters| [#f10]_ |
+=====================================+=======================================================================+=================================+================================================================================+
| -D | alias to -D2 | | |
| -D1 | -D1 [#f1]_ | |PSIfours| libdisp | [:math:`s_6`] |
@@ -247,6 +247,9 @@ program is suppressed; to see it in the output file, set print > 2.
.. [#f8] [Pernal:2009:263201]_
.. [#f9] [Podeszwa:2010:550]_
.. [#f10] Keyword not used for user-defined functionals where the ``dft_dict["dispersion"]["params"]``
is easily editable for this purpose. See :ref:`sec:dftdictbuilder`
A few practical examples:
* DFT-D2 single point with default parameters (``dftd3`` not called) ::
@@ -72,6 +72,7 @@
"type": "", dispersion type - "d2", "d3zero", "d3bj" etc., see empirical_dispersion.py
"params": {}, parameters for the dispersion correction
"citation": "", special reference for the dispersion correction parameters, appended to output
(if defined in driver, not if defined in input file)
},
}
"""
@@ -568,6 +568,7 @@ def from_arrays(name_hint=None, level_hint=None, param_tweaks=None, dashcoeff_su
list(param_tweaks.keys()), list(allowed_params), dashleveleff))
# << 3 >> use final dashlevel and disp_params to determine if a defined "fctl-disp" label exists
# * plucks any citation for the parameters from definition source
# * if/elif chooses right label when some fctls have identical param sets
if ((name_hint is not None) and (dashcoeff_supplement is not None)
and (name_key in dashcoeff_supplement[dashleveleff]['definitions'])
@@ -1486,7 +1486,8 @@ int read_options(const std::string &name, Options & options, bool suppress_print
/*- Parameters defining the dispersion correction. See Table
:ref:`-D Functionals <table:dft_disp>` for default values and Table
:ref:`Dispersion Corrections <table:dashd>` for the order in which
parameters are to be specified in this array option. -*/
parameters are to be specified in this array option.
Unused for functionals constructed by user. -*/
options.add("DFT_DISPERSION_PARAMETERS", new ArrayType());
/*- Parameters defining the -NL/-V dispersion correction. First b, then C -*/
options.add("NL_DISPERSION_PARAMETERS", new ArrayType());

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