Source code for ase.io.gpw

"""Read gpw-file from GPAW."""
import ase.io.ulm as ulm
from ase import Atoms
from ase.calculators.singlepoint import (SinglePointDFTCalculator,
                                         SinglePointKPoint, all_properties)
from ase.io.trajectory import read_atoms
from ase.units import Bohr, Hartree


[docs]def read_gpw(filename): try: reader = ulm.open(filename) except ulm.InvalidULMFileError: return read_old_gpw(filename) atoms = read_atoms(reader.atoms, _try_except=False) wfs = reader.wave_functions kpts = wfs.get('kpts') if kpts is None: ibzkpts = None bzkpts = None bz2ibz = None else: ibzkpts = kpts.ibzkpts bzkpts = kpts.get('bzkpts') bz2ibz = kpts.get('bz2ibz') if reader.version >= 3: efermi = reader.wave_functions.fermi_levels.mean() else: efermi = reader.occupations.fermilevel atoms.calc = SinglePointDFTCalculator( atoms, efermi=efermi, ibzkpts=ibzkpts, bzkpts=bzkpts, bz2ibz=bz2ibz, # New gpw-files may have "non_collinear_magmom(s)" which ASE # doesn't know: **{property: value for property, value in reader.results.asdict().items() if property in all_properties}) if kpts is not None: atoms.calc.kpts = [] spin = 0 for eps_kn, f_kn in zip(wfs.eigenvalues, wfs.occupations): kpt = 0 for weight, eps_n, f_n in zip(kpts.weights, eps_kn, f_kn): atoms.calc.kpts.append( SinglePointKPoint(weight, spin, kpt, eps_n, f_n)) kpt += 1 spin += 1 reader.close() return atoms
def read_old_gpw(filename): from gpaw.io.tar import Reader r = Reader(filename) positions = r.get('CartesianPositions') * Bohr numbers = r.get('AtomicNumbers') cell = r.get('UnitCell') * Bohr pbc = r.get('BoundaryConditions') tags = r.get('Tags') magmoms = r.get('MagneticMoments') energy = r.get('PotentialEnergy') * Hartree if r.has_array('CartesianForces'): forces = r.get('CartesianForces') * Hartree / Bohr else: forces = None atoms = Atoms(positions=positions, numbers=numbers, cell=cell, pbc=pbc) if tags.any(): atoms.set_tags(tags) if magmoms.any(): atoms.set_initial_magnetic_moments(magmoms) magmom = magmoms.sum() else: magmoms = None magmom = None atoms.calc = SinglePointDFTCalculator(atoms, energy=energy, forces=forces, magmoms=magmoms, magmom=magmom) kpts = [] if r.has_array('IBZKPoints'): for w, kpt, eps_n, f_n in zip(r.get('IBZKPointWeights'), r.get('IBZKPoints'), r.get('Eigenvalues'), r.get('OccupationNumbers')): kpts.append(SinglePointKPoint(w, kpt[0], kpt[1], eps_n[0], f_n[0])) atoms.calc.kpts = kpts return atoms