Source code for ase2sprkkr.asr.utils.magnetism

"""Utility functions for magnetic properties."""
import numpy as np


[docs] def is_magnetic(): import numpy as np from ase.io import read atoms = read('structure.json') magmom_a = atoms.get_initial_magnetic_moments() maxmom = np.max(np.abs(magmom_a)) if maxmom > 1e-3: return True else: return False
mag_elements = {'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Y', 'Zr', 'Nb', 'Mo', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl'}
[docs] def magnetic_atoms(atoms): return np.array([symbol in mag_elements for symbol in atoms.get_chemical_symbols()], dtype=bool)