- class matlantis_features.features.phonon.force_constant.FastPhonons(calculator: Calculator, supercell: Tuple[int, int, int], delta: float = 0.1, method: str = ‘frederiksen’, direction: str = ‘central’, symmetrize: int = 3, acoustic: bool = True, use_symmetry: bool = False, cutoff: Optional[float] = None, show_progress_bar: bool = False, tqdm_options: Optional[Dict[str, Any]] = None, show_logger: bool = False)#
-
Bases:
object
Class for calculating force constant using the finite displacement method.
Methods
__init__
(calculator, supercell[, delta, …])Initialize an instance.
run
(atoms)Runs the force constant calculation.
- __init__(calculator: Calculator, supercell: Tuple[int, int, int], delta: float = 0.1, method: str = ‘frederiksen’, direction: str = ‘central’, symmetrize: int = 3, acoustic: bool = True, use_symmetry: bool = False, cutoff: Optional[float] = None, show_progress_bar: bool = False, tqdm_options: Optional[Dict[str, Any]] = None, show_logger: bool = False)#
-
Initialize an instance.
- Parameters
-
-
calculator (Calculator) – The calculator to estimate energy and force.
-
supercell (tuple[int, int, int]) – The number of repetitions of input structure.
-
delta (float, optional) – The distance of finite displacment. Defaults to 0.1.
-
method (str, optional) – The method to calculate force constant. Defaults to
‘frederiksen’. -
direction (str, optional) – How the displacement is found. Defaults to ‘central’.
-
symmetrize (int, optional) – The number of interactions to symmetrize the force
constant. Defaults to 3. -
acoustic (bool, optional) – Restores the acoustic sum rule of the force constant.
Defaults to True. -
use_symmetry (bool) – If True, the symmetry of input structure will be used to reduce the
number of force estimations. Defaults to False. -
cutoff (float or None, optional) – The corresponding elements in the force constant is
set to 0 if the interatomic distance between atoms is larger than cutoff. Defaults
to None. -
show_progress_bar (bool, optional) – Show progress bar. Defaults to False.
-
tqdm_options (dict[str, Any] or None, optional) – Options for tqdm.
-
show_logger (bool, optional) – Show log information. Defaults to False.
-
- run(atoms: Union[MatlantisAtoms, Atoms]) ndarray #
-
Runs the force constant calculation.
- Parameters
-
atoms (MatlantisAtoms or ASEAtoms) – The input structure.
- Returns
-
The force constant
- Return type
-
np.ndarray
Resource Library
matlantis_features.features.phonon.force_constant.FastPhonons