ASEEnergyConstraint

class narupatools.ase.constraints.constraint.ASEEnergyConstraint(*args, **kwargs)

Protocol for a constraint that modifies potential energy.

Inheritance

Methods

__init__	Initialize self.
adjust_forces	Adjust the forces in-place for an ASE Atoms object.
adjust_positions	Adjust the positions in-place for an ASE Atoms object.
adjust_potential_energy	Get the difference in potential energy due to this constraint.

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

abstract adjust_forces(atoms: ase.atoms.Atoms, forces: numpy.ndarray, /) → None

Adjust the forces in-place for an ASE Atoms object.

Parameters

• atoms – The ASE Atoms object this constraint applies to.

• forces – The forces to be modified by this constraint, in eV per nm.

abstract adjust_positions(atoms: ase.atoms.Atoms, positions: numpy.ndarray, /) → None

Adjust the positions in-place for an ASE Atoms object.

Parameters

• atoms – The ASE Atoms object this constraint applies to.

• positions – The positions to be modified by this constraint, in angstrom.

abstract adjust_potential_energy(atoms: ase.atoms.Atoms, /) → float

Get the difference in potential energy due to this constraint.

Parameters

atoms – The ASE Atoms object this constraint applies to.

Returns

The difference in potential energy, in eV.