PLUGINS/STRUCTURE - Revision history

Schlipf at 10:07, 16 March 2026

2026-03-16T10:07:38Z

← Older revision		Revision as of 10:07, 16 March 2026
Line 12:		Line 12:
	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
	def structure(constants, additions):		def structure(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 08:48, 16 March 2026

2026-03-16T08:48:56Z

← Older revision		Revision as of 08:48, 16 March 2026
Line 30:		Line 30:
	shape_grid: IntArray		shape_grid: IntArray
	charge_density: DoubleArray		charge_density: DoubleArray
			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>shape_grid</code> is a three dimensional integer array which stores the shape of the real space grid, {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}} and <code>charge_density</code> is the charge density on this 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>shape_grid</code> is a three dimensional integer array which stores the shape of the real space grid, {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}} and <code>charge_density</code> is the charge density on this 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/FORCE_AND_STRESS}},		{{TAG\|PLUGINS/FORCE_AND_STRESS}},
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}}		{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
			{{TAG\|PLUGINS/NEIGHBOR_CUTOFF}}

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

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

Schlipf: /* Related tags and articles */

2026-03-16T08:44:03Z

Schlipf: /* Related tags and articles */

2024-12-19T08:21:30Z

Schlipf at 15:29, 18 December 2024

2024-12-18T15:29:32Z

← Older revision		Revision as of 15:29, 18 December 2024
Line 15:		Line 15:
	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].
	The <code>constants</code> dataclass consists of the following inputs, listed here with their associated [https://numpy.org/doc/stable/user/basics.types.html datatypes]		The <code>constants</code> dataclass consists of the following inputs, listed here with their associated [https://numpy.org/doc/stable/user/basics.types.html datatypes]
	number_ions: int		<syntaxhighlight lang="python" line>
	number_ion_types: int		@dataclass(frozen=True)
	ion_types: ~~NDArray[np.int32]~~		class ConstantsStructure:
	atomic_numbers: ~~NDArray[np.int32]~~		number_ions: int
	lattice_vectors: ~~NDArray[np.float64]~~		number_ion_types: int
	positions: ~~NDArray[np.float64]~~		ion_types: IndexArray
	~~{{TAGBL\|~~POMASS}}: ~~NDArray[np.float64]~~		atomic_numbers: IntArray
	total_energy: float		lattice_vectors: DoubleArray
	forces: ~~NDArray[np.float64]~~		positions: DoubleArray
	stress: ~~NDArray[np.float64]~~		POMASS: DoubleArray
	shape_grid: ~~NDArray[np.float64]~~		total_energy: float
	charge_density: ~~NDArray[np.float64]~~		forces: DoubleArray
			stress: DoubleArray
			shape_grid: IntArray
			charge_density: DoubleArray
			</syntaxhighlight>
	Note that the {{FILE\|INCAR}} tags are capitalized.		Note that the {{FILE\|INCAR}} tags are capitalized.
	<code>number_ions</code> is the total number of ions listed in the {{FILE\|POSCAR}} file,		<code>number_ions</code> is the total number of ions listed in the {{FILE\|POSCAR}} file,
Line 34:		Line 38:
	<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>shape_grid</code> is a three dimensional integer array which stores the shape of the real space grid, {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}} and <code>charge_density</code> is the charge density on this 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>shape_grid</code> is a three dimensional integer array which stores the shape of the real space grid, {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}} and <code>charge_density</code> is the charge density on this real space grid.

	The <code>additions</code> dataclass consists of the following modifiable outputs		The <code>additions</code> dataclass consists of the following modifiable outputs
	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
	lattice_vectors: ~~NDArray[np.float64]~~		@dataclass
	positions: ~~NDArray[np.float64]~~		class AdditionsStructure:
			lattice_vectors: DoubleArray
			positions: DoubleArray
	</syntaxhighlight>		</syntaxhighlight>

Line 46:		Line 53:
	additions.positions += np.ones((constants.number_ions,3))		additions.positions += np.ones((constants.number_ions,3))
	</syntaxhighlight>		</syntaxhighlight>
	{{~~NB\| mind \| You may not make modifications to quantities in <code>constants</code>~~}}		{{WARN_PLUGINS_CONSTANTS}}

	~~----~~		== Related tags and articles ==
	~~<!--~~[[~~The_VASP_Manual\|Contents~~]]~~-->~~		[[Plugins]],
			{{TAG\|PLUGINS/FORCE_AND_STRESS}},
			{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
			{{TAG\|PLUGINS/MACHINE_LEARNING}}

	~~<!-- Link to categories like this:~~ [[Category:INCAR]]~~[[Category:Electronic Minimization]]~~		[[Category:INCAR tag]]
	~~only comment it out when you want the page to show up on the category page, i.e., not when it is in the Construction namespace.-->~~

Schlipf: Schlipf moved page Construction:PLUGINS/STRUCTURE to PLUGINS/STRUCTURE

2024-12-18T15:25:51Z

Schlipf moved page Construction:PLUGINS/STRUCTURE to PLUGINS/STRUCTURE

← Older revision		Revision as of 15:25, 18 December 2024
(No difference)

Svijay: /* Expected inputs */

2024-10-14T10:46:44Z

Expected inputs

← Older revision		Revision as of 10:46, 14 October 2024
Line 15:		Line 15:
	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].
	The <code>constants</code> dataclass consists of the following inputs, listed here with their associated [https://numpy.org/doc/stable/user/basics.types.html datatypes]		The <code>constants</code> dataclass consists of the following inputs, listed here with their associated [https://numpy.org/doc/stable/user/basics.types.html datatypes]
	~~<syntaxhighlight lang="python" line>~~		number_ions: int
	number_ions: int		number_ion_types: int
	number_ion_types: int		ion_types: NDArray[np.int32]
	ion_types: NDArray[np.int32]		atomic_numbers: NDArray[np.int32]
	atomic_numbers: NDArray[np.int32]		lattice_vectors: NDArray[np.float64]
	lattice_vectors: NDArray[np.float64]		positions: NDArray[np.float64]
	positions: NDArray[np.float64]		{{TAGBL\|POMASS}}: NDArray[np.float64]
	{{TAGBL\|POMASS}}: NDArray[np.float64]		total_energy: float
	total_energy: float		forces: NDArray[np.float64]
	forces: NDArray[np.float64]		stress: NDArray[np.float64]
	stress: NDArray[np.float64]		shape_grid: NDArray[np.float64]
	shape_grid: NDArray[np.float64]		charge_density: NDArray[np.float64]
	charge_density: NDArray[np.float64]
	~~</syntaxhighlight>~~
	Note that the {{FILE\|INCAR}} tags are capitalized.		Note that the {{FILE\|INCAR}} tags are capitalized.
	<code>number_ions</code> is the total number of ions listed in the {{FILE\|POSCAR}} file,		<code>number_ions</code> is the total number of ions listed in the {{FILE\|POSCAR}} file,

Svijay: /* Expected inputs */

2024-10-14T10:07:23Z

Expected inputs

← Older revision		Revision as of 10:07, 14 October 2024
Line 11:		Line 11:
	The <code>structure</code> Python function expects the following inputs,		The <code>structure</code> Python function expects the following inputs,
	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
	def structure(constants, additions):		def structure(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].

Svijay: /* Expected inputs */

2024-10-14T10:00:11Z

Expected inputs

← Older revision		Revision as of 10:00, 14 October 2024
Line 16:		Line 16:
	The <code>constants</code> dataclass consists of the following inputs, listed here with their associated [https://numpy.org/doc/stable/user/basics.types.html datatypes]		The <code>constants</code> dataclass consists of the following inputs, listed here with their associated [https://numpy.org/doc/stable/user/basics.types.html datatypes]
	<syntaxhighlight lang="python" line>		<syntaxhighlight lang="python" line>
	number_ions: int		number_ions: int
	number_ion_types: int		number_ion_types: int
	ion_types: NDArray[np.int32]		ion_types: NDArray[np.int32]
	atomic_numbers: NDArray[np.int32]		atomic_numbers: NDArray[np.int32]
	lattice_vectors: NDArray[np.float64]		lattice_vectors: NDArray[np.float64]
	positions: NDArray[np.float64]		positions: NDArray[np.float64]
	{{TAGBL\|POMASS}}: NDArray[np.float64]		{{TAGBL\|POMASS}}: NDArray[np.float64]
	total_energy: float		total_energy: float
	forces: NDArray[np.float64]		forces: NDArray[np.float64]
	stress: NDArray[np.float64]		stress: NDArray[np.float64]
	shape_grid: NDArray[np.float64]		shape_grid: NDArray[np.float64]
	charge_density: NDArray[np.float64]		charge_density: NDArray[np.float64]
	</syntaxhighlight>		</syntaxhighlight>
	Note that the {{FILE\|INCAR}} tags are capitalized.		Note that the {{FILE\|INCAR}} tags are capitalized.
Line 37:		Line 37:
	<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>shape_grid</code> is a three dimensional integer array which stores the shape of the real space grid, {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}} and <code>charge_density</code> is the charge density on this 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>shape_grid</code> is a three dimensional integer array which stores the shape of the real space grid, {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}} and <code>charge_density</code> is the charge density on this real space grid.
	The <code>additions</code> dataclass consists of the following modifiable outputs		The <code>additions</code> dataclass consists of the following modifiable outputs
	lattice_vectors: NDArray[np.float64]		<syntaxhighlight lang="python" line>
	positions: NDArray[np.float64]		lattice_vectors: NDArray[np.float64]
			positions: NDArray[np.float64]
			</syntaxhighlight>

	==Modifying quantities==		==Modifying quantities==

Svijay: /* Modifying quantities */

2024-10-14T09:55:12Z

Modifying quantities

← Older revision		Revision as of 09:55, 14 October 2024
Line 46:		Line 46:
	additions.positions += np.ones((constants.number_ions,3))		additions.positions += np.ones((constants.number_ions,3))
	</syntaxhighlight>		</syntaxhighlight>

	{{NB\| mind \| You may not make modifications to quantities in <code>constants</code>}}		{{NB\| mind \| You may not make modifications to quantities in <code>constants</code>}}

← Older revision		Revision as of 08:44, 16 March 2026
Line 58:		Line 58:
	[[Plugins]],		[[Plugins]],
	{{TAG\|PLUGINS/FORCE_AND_STRESS}},		{{TAG\|PLUGINS/FORCE_AND_STRESS}},
	{{TAG\|PLUGINS/LOCAL_POTENTIAL~~}},~~		{{TAG\|PLUGINS/LOCAL_POTENTIAL}}
	~~{{TAG\|PLUGINS/MACHINE_LEARNING~~}}

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

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

← Older revision		Revision as of 08:21, 19 December 2024
Line 60:		Line 60:
	{{TAG\|PLUGINS/LOCAL_POTENTIAL}},		{{TAG\|PLUGINS/LOCAL_POTENTIAL}},
	{{TAG\|PLUGINS/MACHINE_LEARNING}}		{{TAG\|PLUGINS/MACHINE_LEARNING}}

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

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