PLUGINS/LOCAL POTENTIAL: Difference between revisions
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{{TAGDEF|PLUGINS/LOCAL_POTENTIAL| .TRUE. {{!}} .FALSE.}} | {{TAGDEF|PLUGINS/LOCAL_POTENTIAL| .TRUE. {{!}} .FALSE.}} | ||
Description: {{TAG|PLUGINS/LOCAL_POTENTIAL}} | Description: {{TAG|PLUGINS/LOCAL_POTENTIAL}} calls the Python plugin for the local potential interface for each SCF step | ||
---- | ---- | ||
When {{TAG|PLUGINS/LOCAL_POTENTIAL}}=.TRUE., VASP calls the <code>local_potential</code> Python function. See here for details on how to setup your Python script such that VASP can recognize it. | |||
The primary use-case of this tag is to add to the local potential and the total energy of a VASP calculation through a Python plugin. | |||
==Expected Inputs== | |||
The <code>local_potential</code> Python function expects the following inputs, | |||
def local_potential(constants, additions): | |||
where <code>constants</code> and <code>additions</code> and [https://docs.python.org/3/library/dataclasses.html Python dataclasses]. | |||
{{NB| mind | Pay attention to ''common pitfall'' and the interplay with {{TAG|MYOTHER}}.}} | {{NB| mind | Pay attention to ''common pitfall'' and the interplay with {{TAG|MYOTHER}}.}} | ||
If there are many tag options, making each option a heading may pay off. This way, the table of contents provides a good overview. However, for three options, the list below suffices. | If there are many tag options, making each option a heading may pay off. This way, the table of contents provides a good overview. However, for three options, the list below suffices. | ||
Revision as of 07:22, 11 June 2024
PLUGINS/LOCAL_POTENTIAL = .TRUE. | .FALSE.
Description: PLUGINS/LOCAL_POTENTIAL calls the Python plugin for the local potential interface for each SCF step
When PLUGINS/LOCAL_POTENTIAL=.TRUE., VASP calls the local_potential Python function. See here for details on how to setup your Python script such that VASP can recognize it.
The primary use-case of this tag is to add to the local potential and the total energy of a VASP calculation through a Python plugin.
Expected Inputs
The local_potential Python function expects the following inputs,
def local_potential(constants, additions):
where constants and additions and Python dataclasses.
| Mind: Pay attention to common pitfall and the interplay with MYOTHER. |
If there are many tag options, making each option a heading may pay off. This way, the table of contents provides a good overview. However, for three options, the list below suffices.
- MYTAG=-1: Algorithm name
Deprecated: This functionality is not supported in VASP version > 5.4.4.
- A concise description of this algorithm. A long description deserves an overview article.
- MYTAG=0: Algorithm name
- A concise description of this algorithm. A long description deserves an overview article.
Warning: Do not combine with ...
- MYTAG=1: Algorithm name
- You do not need to use a NB template everywhere, and it can be used anywhere before, after, and in between paragraphs.
Tip: Do not combine with ...
Second section
Give details about an issue that can arise here and offer some advice. The paragraph started with an indent. Add your references on Template:Cite and cite using a command like this[1].
where Lorem ipsum dolor sit amet, consectetur adipiscing elit, sed do eiusmod tempor incididunt ut labore et dolore magna aliqua. Ut enim ad minim veniam, quis nostrud exercitation ullamco laboris nisi ut aliquip ex ea commodo consequat. Duis aute irure dolor in reprehenderit in voluptate velit esse cillum dolore eu fugiat nulla pariatur. Excepteur sint occaecat cupidatat non proident, sunt in culpa qui officia deserunt mollit anim id est laborum.
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References