PLUGINS/FORCE AND STRESS - Revision history

Schlipf at 10:06, 16 March 2026

2026-03-16T10:06:56Z

← Older revision		Revision as of 10:06, 16 March 2026
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	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
	def force_and_stress(constants, additions):		def force_and_stress(constants, additions):
			...
	</syntaxhighlight>		</syntaxhighlight>
	where <code>constants</code> and <code>additions</code> and [https://docs.python.org/3/library/dataclasses.html Python dataclasses].		where <code>constants</code> and <code>additions</code> and [https://docs.python.org/3/library/dataclasses.html Python dataclasses].

Schlipf at 08:39, 16 March 2026

2026-03-16T08:39:06Z

@@ Line 63: / Line 63: @@
 </syntaxhighlight>
 {{WARN_PLUGINS_CONSTANTS}}
 == Related tags and articles ==
@@ Line 68: / Line 80: @@
 {{TAG|PLUGINS/LOCAL_POTENTIAL}},
 {{TAG|PLUGINS/OCCUPANCIES}},
 {{TAG|PLUGINS/STRUCTURE}}

Schlipf at 08:32, 16 March 2026

2026-03-16T08:32:05Z

← Older revision		Revision as of 08:32, 16 March 2026
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	When {{TAG\|PLUGINS/FORCE_AND_STRESS}}=.TRUE., VASP calls the <code>force_and_stress</code> Python function at the end of each ionic relaxation step.		When {{TAG\|PLUGINS/FORCE_AND_STRESS}}=.TRUE., VASP calls the <code>force_and_stress</code> Python function at the end of each ionic relaxation step.
	You can use this tag to modify forces and the stress tensor to be consistent with modifications to the potential performed with {{TAG\|PLUGINS/LOCAL_POTENTIAL}}.		You can use this tag to modify forces and the stress tensor to be consistent with modifications to the potential performed with {{TAG\|PLUGINS/LOCAL_POTENTIAL}}.
	Furthermore, you could implement new force corrections like van-der-Waals functionals.		Furthermore, you could implement new force corrections like van-der-Waals functionals or use it to run a machine-learned interatomic potential as the force engine in VASP.
			Usually the forces and stress are added to ones obtained by VASP, but you can set {{TAG\|PLUGINS/ML_MODE}} to overwrite them instead.

	==Expected inputs==		==Expected inputs==
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	stress: DoubleArray		stress: DoubleArray
	charge_density: Optional[DoubleArray] = None		charge_density: Optional[DoubleArray] = None
			neighbor_list: List[Neighbors] = field(default_factory=list)
	</syntaxhighlight>		</syntaxhighlight>
	Note that the {{FILE\|INCAR}} tags are capitalized.		Note that the {{FILE\|INCAR}} tags are capitalized.
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	<code>lattice_vectors</code> and <code>positions</code> contain the lattice vectors and positions of the current SCF step		<code>lattice_vectors</code> and <code>positions</code> contain the lattice vectors and positions of the current SCF step
	<code>forces</code> and <code>stress</code> are the computed forces and stress tensor and <code>charge_density</code> contains the charge density on the real space grid.		<code>forces</code> and <code>stress</code> are the computed forces and stress tensor and <code>charge_density</code> contains the charge density on the real space grid.
			<code>neighbor_list</code> contains a list of all neighbors near an atom up to a cutoff {{TAG\|PLUGINS/NEIGHBOR_CUTOFF}}.

	The <code>additions</code> dataclass consists of the following modifiable outputs		The <code>additions</code> dataclass consists of the following modifiable outputs
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	[[Plugins]],		[[Plugins]],
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}},		{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
	~~{{TAG\|PLUGINS/MACHINE_LEARNING}},~~
	{{TAG\|PLUGINS/OCCUPANCIES}},		{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|PLUGINS/STRUCTURE}}		{{TAG\|PLUGINS/STRUCTURE}}

Schlipf at 08:19, 19 December 2024

2024-12-19T08:19:34Z

← Older revision		Revision as of 08:19, 19 December 2024
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	{{TAG\|PLUGINS/OCCUPANCIES}},		{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|PLUGINS/STRUCTURE}}		{{TAG\|PLUGINS/STRUCTURE}}

			{{sc\|PLUGINS/FORCE_AND_STRESS\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]]		[[Category:INCAR tag]]

Schlipf: /* Related tags and articles */

2024-12-18T10:54:39Z

Related tags and articles

← Older revision		Revision as of 10:54, 18 December 2024
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	== Related tags and articles ==		== Related tags and articles ==
	~~[[Category:INCAR]]~~
	[[Plugins]],		[[Plugins]],
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}},		{{TAG\|PLUGINS/LOCAL_POTENTIAL}},

Schlipf: /* Related tags and articles */

2024-12-18T10:53:36Z

Related tags and articles

← Older revision		Revision as of 10:53, 18 December 2024
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	[[Category:INCAR]]		[[Category:INCAR]]
	[[Plugins]],		[[Plugins]],
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}}		{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
			{{TAG\|PLUGINS/MACHINE_LEARNING}},
			{{TAG\|PLUGINS/OCCUPANCIES}},
	{{TAG\|PLUGINS/STRUCTURE}}		{{TAG\|PLUGINS/STRUCTURE}}
	~~{{TAG\|PLUGINS/OCCUPANCIES}}~~

	[[Category:INCAR tag]]		[[Category:INCAR tag]]

Schlipf: /* Modifying quantities */

2024-12-18T10:51:28Z

Modifying quantities

← Older revision		Revision as of 10:51, 18 December 2024
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	additions.forces += np.ones((constants.number_ions,3))		additions.forces += np.ones((constants.number_ions,3))
	</syntaxhighlight>		</syntaxhighlight>
	{{NB\| warning \| You should not make modifications to quantities in <code>constants</code>. We implemented some safeguards to prevent accidental modifications. Intentional changes will lead to erratic behavior because we may change the VASP code assuming these quantities are constant.}}		{{WARN_PLUGINS_CONSTANTS}}

	== Related tags and articles ==		== Related tags and articles ==

Svijay: /* Related tags and articles */

2024-12-18T10:43:16Z

Related tags and articles

← Older revision		Revision as of 10:43, 18 December 2024
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	{{TAG\|PLUGINS/LOCAL_POTENTIAL}}		{{TAG\|PLUGINS/LOCAL_POTENTIAL}}
	{{TAG\|PLUGINS/STRUCTURE}}		{{TAG\|PLUGINS/STRUCTURE}}
	{{TAG\|PLUGINS/~~FORCE_AND_STRESS~~}}		{{TAG\|PLUGINS/OCCUPANCIES}}

	[[Category:INCAR tag]]		[[Category:INCAR tag]]

Svijay at 10:42, 18 December 2024

2024-12-18T10:42:43Z

← Older revision		Revision as of 10:42, 18 December 2024
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	[[Category:INCAR]]		[[Category:INCAR]]
	[[Plugins]],		[[Plugins]],
	~~{{TAG\|PLUGINS/MACHINE_LEARNING}},~~
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}}		{{TAG\|PLUGINS/LOCAL_POTENTIAL}}
			{{TAG\|PLUGINS/STRUCTURE}}
			{{TAG\|PLUGINS/FORCE_AND_STRESS}}

			[[Category:INCAR tag]]

Schlipf: /* Related tags and articles */

2024-12-18T10:34:29Z

Related tags and articles

← Older revision		Revision as of 10:34, 18 December 2024
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	== Related tags and articles ==		== Related tags and articles ==
	[[Category:INCAR]]		[[Category:INCAR]]
	[[Plugins]]		[[Plugins]],
	{{TAG\|PLUGINS/MACHINE_LEARNING}}		{{TAG\|PLUGINS/MACHINE_LEARNING}},
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}}		{{TAG\|PLUGINS/LOCAL_POTENTIAL}}