SpgAtoms

class ase2sprkkr.asr.relax.SpgAtoms(symbols=None, positions=None, numbers=None, tags=None, momenta=None, masses=None, magmoms=None, charges=None, scaled_positions=None, cell=None, pbc=None, celldisp=None, constraint=None, calculator=None, info=None, velocities=None)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.relax.SpgAtoms

Constructor

__init__(symbols=None, positions=None, numbers=None, tags=None, momenta=None, masses=None, magmoms=None, charges=None, scaled_positions=None, cell=None, pbc=None, celldisp=None, constraint=None, calculator=None, info=None, velocities=None)
classmethod from_atoms(atoms)[source]
set_symmetries(symmetries, translations)[source]
get_stress(voigt=True, *args, **kwargs)[source]

Calculate stress tensor.

Returns an array of the six independent components of the symmetric stress tensor, in the traditional Voigt order (xx, yy, zz, yz, xz, xy) or as a 3x3 matrix. Default is Voigt order.

The ideal gas contribution to the stresses is added if the atoms have momenta and include_ideal_gas is set to True.

get_forces(*args, **kwargs)[source]

Calculate atomic forces.

Ask the attached calculator to calculate the forces and apply constraints. Use apply_constraint=False to get the raw forces.

For molecular dynamics (md=True) we don’t apply the constraint to the forces but to the momenta. When holonomic constraints for rigid linear triatomic molecules are present, ask the constraints to redistribute the forces within each triple defined in the constraints (required for molecular dynamics with this type of constraints).