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small doc update / whitespace fix

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This commit is contained in:
Axel Kohlmeyer
2021-05-22 08:01:45 -04:00
parent 95427b1fda
commit 01a94af217
1 changed files with 6 additions and 7 deletions
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13
doc/src/pair_hdnnp.rst
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@ -16,7 +16,7 @@ Syntax
* value depends on the preceding keyword:
.. parsed-literal::
*dir* value = directory
directory = Path to HDNNP configuration files
*showew* value = *yes* or *no*
@ -73,16 +73,15 @@ types, the command
pair_coeff * * H H O NULL
maps types 1 and 2 to the element "H", type 3 to "O" and type 4 is not mapped
(indicated by NULL). Atoms of an unmapped type are ignored by the HDNNP, i.e.
they do not contribute in the evaluation of HDNNP energies and forces. This may
be useful in a setup with multiple pair styles (see :doc:`pair_hybrid
<pair_hybrid>`).
maps atom types 1 and 2 to the element "H", type 3 to "O" and type 4 is not mapped
(indicated by NULL). Atoms mapped to NULL are ignored by the HDNNP calculation,
i.e. they do not contribute in any way to the evaluation of HDNNP energies and forces.
This may be useful in a setup with :doc: `hybrid pair styles <pair_hybrid>`.
----
The mandatory pair style argument *cutoff* must match the short-range cutoff radius
of the HDNNP. This corresponds to the maximum cutoff radius of all symmetry
of the HDNNP. This corresponds to the maximum cutoff radius of all symmetry
functions (the atomic environment descriptors of HDNNPs) used.
.. note::