`ccs_ase_calculator`

Module Contents

Classes

`spline_table`
`CCS`	CCS calculator

Functions

ew(atoms, q)

class ccs_ase_calculator.spline_table(elem1, elem2, CCS_params, exp=True)

eval_energy(r)

eval_force(r)

ccs_ase_calculator.ew(atoms, q)

class ccs_ase_calculator.CCS(CCS_params=None, charge=None, q=None, charge_scaling=False, **kwargs)

Bases: ase.calculators.calculator.Calculator

CCS calculator

Curvature constrained splines calculator compatible with the ASE format.

implemented_properties

calculate(atoms=None, properties=['energy'], system_changes=all_changes)

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.

ccs_ase_calculator

Module Contents

Classes

Functions

`ccs_ase_calculator`