Pot file - Revision history

Miguel Caro at 14:20, 30 July 2021

2021-07-30T14:20:52Z

Miguel Caro at 14:19, 30 July 2021

2021-07-30T14:19:23Z

Miguel Caro: Created page with "`pot_file` points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official potentials..."

2021-07-30T14:18:54Z

Created page with "<code>pot_file</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official potentials..."

New page

<code>[[pot_file]]</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official [[potentials]]) a file with <code>*.gap</code> extension inside a <code>gap_files/</code> directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see [[GAP tehory]] for details) contained in other files with the <code>gap_files/</code> directory.

A GAP is generally made of several potential terms. In a <code>*.gap</code> file, each subGAP definition starts with <code>gap_beg type</code> and ends with <code>gap_end</end>, where <code>type</code> can be any of the following:

* <code>[[distance_2b]]</code>, for 2-body-based subGAPs
* <code>[[angle_3b]]</code>, for 3-body-based subGAPs
* <code>[[soap_turbo]]</code>, for many-body SOAP-based subGAPs, with the modified SOAP descriptors known as [[soap_turbo]]<ref name="caro_2019" />
* <code>[[core_pot]]</code>, for a tabulated [[core potential]]

{{Reference list}}

← Older revision		Revision as of 14:20, 30 July 2021
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−	<code>[[pot_file]]</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official [[potentials]]) a file with <code>*.gap</code> extension inside a <code>gap_files/</code> directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see [[GAP ~~tehory~~]] for details) contained in other files with the <code>gap_files/</code> directory.	+	<code>[[pot_file]]</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official [[potentials]]) a file with <code>*.gap</code> extension inside a <code>gap_files/</code> directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see [[GAP theory]] for details) contained in other files with the <code>gap_files/</code> directory.

	A GAP is generally made of several potential terms. In a <code>*.gap</code> file, each subGAP definition starts with <code>gap_beg type</code> and ends with <code>gap_end</code>, where <code>type</code> can be any of the following:		A GAP is generally made of several potential terms. In a <code>*.gap</code> file, each subGAP definition starts with <code>gap_beg type</code> and ends with <code>gap_end</code>, where <code>type</code> can be any of the following:

@@ Line 1: / Line 1: @@
 <code>[[pot_file]]</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official [[potentials]]) a file with <code>*.gap</code> extension inside a <code>gap_files/</code> directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see [[GAP tehory]] for details) contained in other files with the <code>gap_files/</code> directory.
-A GAP is generally made of several potential terms. In a <code>*.gap</code> file, each subGAP definition starts with <code>gap_beg type</code> and ends with <code>gap_end</end>, where <code>type</code> can be any of the following:
+A GAP is generally made of several potential terms. In a <code>*.gap</code> file, each subGAP definition starts with <code>gap_beg type</code> and ends with <code>gap_end</code>, where <code>type</code> can be any of the following:
 * <code>[[distance_2b]]</code>, for 2-body-based subGAPs

Pot file - Revision history

Miguel Caro at 14:20, 30 July 2021

Miguel Caro at 14:19, 30 July 2021

Miguel Caro: Created page with "pot_file points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official potentials..."

Miguel Caro: Created page with "`pot_file` points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official potentials..."