spindynam package¶

Submodules¶

spindynam.calculator module¶

class spindynam.calculator.SpinLatticeHeisenberg(**kwargs)[source]¶

Bases: Calculator

Coupled spin-lattice Heisenberg calculator.

Implements equations from Tranchida et al. (2018).

calculate(atoms=None, properties=None, system_changes=['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms'])[source]¶

Do the calculation.

properties: list of str: List of what needs to be calculated. Can be any combination of ‘energy’, ‘forces’, ‘stress’, ‘dipole’, ‘charges’, ‘magmom’ and ‘magmoms’.
system_changes: list of str: List of what has changed since last calculation. Can be any combination of these six: ‘positions’, ‘numbers’, ‘cell’, ‘pbc’, ‘initial_charges’ and ‘initial_magmoms’.

Subclasses need to implement this, but can ignore properties and system_changes if they want. Calculated properties should be inserted into results dictionary like shown in this dummy example:

self.results = {'energy': 0.0,
                'forces': np.zeros((len(atoms), 3)),
                'stress': np.zeros(6),
                'dipole': np.zeros(3),
                'charges': np.zeros(len(atoms)),
                'magmom': 0.0,
                'magmoms': np.zeros(len(atoms))}

The subclass implementation should first call this implementation to set the atoms attribute and create any missing directories.

default_parameters : dict[str, Any] = {'H_ext': (0.0, 0.0, 0.0), 'J0': 0.1, 'K': 10.0, 'alpha': 2.0, 'g_i': 2.0, 'hbar': 0.6582119569, 'r0': 2.5}¶: Default parameters

get_magnetic_forces(atoms=None)[source]¶

implemented_properties : list[str] = ['energy', 'forces', 'magnetic_forces', 'mag_energy']¶: Properties calculator can handle (energy, forces, …)

spindynam.cli module¶

spindynam.cli.get_parser()[source]¶

spindynam.cli.init_atoms(args)[source]¶

spindynam.cli.main()[source]¶

spindynam.cli.run_sim(args, atoms)[source]¶

spindynam.cli.setup_calc(args, atoms)[source]¶

spindynam.dynamics module¶

class spindynam.dynamics.SpinLatticeDynamics(atoms, timestep, trajectory=None, logfile=None, loginterval=1, append_trajectory=False, **kwargs)[source]¶

Bases: MolecularDynamics

Coupled Spin-Lattice Dynamics integrator.

Following Tranchida et al., J. Comput. Phys. 372 (2018) 406-425.

step(forces=None)[source]¶

update_spins(dt)[source]¶: Update spins using a symmetric sequential update (Suzuki-Trotter).

Module contents¶

class spindynam.SpinLatticeDynamics(atoms, timestep, trajectory=None, logfile=None, loginterval=1, append_trajectory=False, **kwargs)[source]¶