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from ase import Atoms
from ase.calculators.singlepoint import SinglePointDFTCalculator
from ase.calculators.singlepoint import SinglePointKPoint
from ase.units import Bohr, Hartree
import ase.io.aff as aff
from ase.io.trajectory import read_atoms
def read_gpw(filename):
try:
reader = aff.affopen(filename)
except aff.InvalidAFFError:
return read_old_gpw(filename)
return read_atoms(reader.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
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