PLUGINS/STRUCTURE: Difference between revisions
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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> | |||
@dataclass(frozen=True) | |||
class ConstantsStructure: | |||
number_ions: int | |||
number_ion_types: int | |||
ion_types: IndexArray | |||
atomic_numbers: IntArray | |||
lattice_vectors: DoubleArray | |||
positions: DoubleArray | |||
POMASS: DoubleArray | |||
total_energy: float | |||
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, | ||
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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. | ||
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: | @dataclass | ||
positions: | class AdditionsStructure: | ||
lattice_vectors: DoubleArray | |||
positions: DoubleArray | |||
</syntaxhighlight> | </syntaxhighlight> | ||
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additions.positions += np.ones((constants.number_ions,3)) | additions.positions += np.ones((constants.number_ions,3)) | ||
</syntaxhighlight> | </syntaxhighlight> | ||
{{ | {{WARN_PLUGINS_CONSTANTS}} | ||
== Related tags and articles == | |||
[[Plugins]], | |||
{{TAG|PLUGINS/FORCE_AND_STRESS}}, | |||
{{TAG|PLUGINS/LOCAL_POTENTIAL}}, | |||
{{TAG|PLUGINS/MACHINE_LEARNING}} | |||
[[Category:INCAR tag]] | |||
Latest revision as of 15:29, 18 December 2024
PLUGINS/STRUCTURE = .True. | .False.
Default: PLUGINS/STRUCTURE = .False.
Description: PLUGINS/STRUCTURE calls the Python plugin for the structure interface for each ionic relaxation step
When PLUGINS/STRUCTURE=.TRUE., VASP calls the structure Python function at the end of each ionic relaxation step.
The primary use-case of this tag is to modify the structure based on the computed energy, force and stress tensor.
Expected inputs
The structure Python function expects the following inputs,
def structure(constants, additions):
where constants and additions and Python dataclasses.
The constants dataclass consists of the following inputs, listed here with their associated datatypes
@dataclass(frozen=True)
class ConstantsStructure:
number_ions: int
number_ion_types: int
ion_types: IndexArray
atomic_numbers: IntArray
lattice_vectors: DoubleArray
positions: DoubleArray
POMASS: DoubleArray
total_energy: float
forces: DoubleArray
stress: DoubleArray
shape_grid: IntArray
charge_density: DoubleArray
Note that the INCAR tags are capitalized.
number_ions is the total number of ions listed in the POSCAR file,
number_ion_types is the number of ion corresponding to each ion type in the convention of the POSCAR file,
ion_types stores the total number of ion types,
atomic_numbers contains the atomic number for each atom type,
lattice_vectors and positions contain the lattice vectors and positions of the current SCF step
forces and stress are the computed forces and stress tensor and charge_density contains the charge density on the real space grid. shape_grid is a three dimensional integer array which stores the shape of the real space grid, NGXF, NGYF and NGZF and charge_density is the charge density on this real space grid.
The additions dataclass consists of the following modifiable outputs
@dataclass
class AdditionsStructure:
lattice_vectors: DoubleArray
positions: DoubleArray
Modifying quantities
Modify the quantities listed in additions by adding to them.
def structure(constants, additions)
additions.positions += np.ones((constants.number_ions,3))
Warning: You should not make modifications to quantities in constants. 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.
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Related tags and articles
Plugins, PLUGINS/FORCE_AND_STRESS, PLUGINS/LOCAL_POTENTIAL, PLUGINS/MACHINE_LEARNING