Feature/SOF-7782 Maxwell displacement #265
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VsevolodX
changed the title
src/py/mat3ra/made/periodic_table.py
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| if output_path is not None: | ||
| with open(output_path, "w") as f: | ||
| json.dump(data, f, indent=2) | ||
| return data |
| from mat3ra.made.utils import AXIS_TO_INDEX_MAP | ||
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| class ElementalFunctionHolder(InMemoryEntityPydantic): |
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AtomicMassDependentFunctionHolder(FunctionHolder)
| return displacement.tolist() | ||
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| def create_maxwell_displacement_function( |
| is_elemental = isinstance(perturbation_function, ElementalFunctionHolder) | ||
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| for atom_index, coordinate in enumerate(original_coordinates): | ||
| if is_elemental: |
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| for coordinate in original_coordinates: | ||
| # If func_holder returns a scalar, assume z-axis; otherwise vector | ||
| displacement = perturbation_function.apply_function(coordinate) |
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Send the element symbol together with this
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Send the whole material with it
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additional_parameters = perturbation_function.calculate_additional_parameters(material)
in the loop:
displacement = perturbation_function.apply_function(coordinate=coordinate, additional_parameters=additional_parameters)
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| super().__init__(function=function, variables=variables, **data) | ||
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| def apply_function( |
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| if self.is_mass_used: | ||
| element = material.basis.elements.values[atom_index] | ||
| mass = get_atomic_mass_from_element(element) |
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We can get all masses as array in the parent class
| from .fixtures.bulk import BULK_Si_PRIMITIVE | ||
| from .fixtures.slab import SI_CONVENTIONAL_SLAB_001 | ||
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| DISORDER_PARAMETER = 3000.0 # Temperature-like |
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Let's remove the conversion constant and just put a comment that DISORDER_PARAMETER is close to temperature in eV
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including the effective "spring" constant next to the current state
| disorder_parameter: float, | ||
| random_seed: Optional[int] = None, | ||
| is_mass_used: bool = True, | ||
| conversion_constant: float = 2e-3, |
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This should not be necessary anymore
timurbazhirov
approved these changes
Dec 29, 2025
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