def atoms2bandstructure(atoms, parser, args):
cell = atoms.get_cell()
calc = atoms.calc
bzkpts = calc.get_bz_k_points()
ibzkpts = calc.get_ibz_k_points()
efermi = calc.get_fermi_level()
nibz = len(ibzkpts)
nspins = 1 + int(calc.get_spin_polarized())
eps = np.array([[calc.get_eigenvalues(kpt=k, spin=s)
for k in range(nibz)]
for s in range(nspins)])
if not args.quiet:
print('Spins, k-points, bands: {}, {}, {}'.format(*eps.shape))
if bzkpts is None:
if ibzkpts is None:
raise ValueError('Cannot find any k-point data')
else:
path_kpts = ibzkpts
else:
try:
size, offset = get_monkhorst_pack_size_and_offset(bzkpts)
except ValueError:
path_kpts = ibzkpts
else:
if not args.quiet:
print('Interpolating from Monkhorst-Pack grid (size, offset):')
print(size, offset)
if args.path is None:
err = 'Please specify a path!'
try:
cs = crystal_structure_from_cell(cell)
except ValueError:
err += ('\nASE cannot automatically '
'recognize this crystal structure')
else:
from ase.dft.kpoints import special_paths
kptpath = special_paths[cs]
err += ('\nIt looks like you have a {} crystal structure.'
'\nMaybe you want its special path:'
' {}'.format(cs, kptpath))
parser.error(err)
bz2ibz = calc.get_bz_to_ibz_map()
path_kpts = bandpath(args.path, atoms.cell, args.points).kpts
icell = atoms.get_reciprocal_cell()
eps = monkhorst_pack_interpolate(path_kpts, eps.transpose(1, 0, 2),
icell, bz2ibz, size, offset)
eps = eps.transpose(1, 0, 2)
special_points = get_special_points(cell)
path = BandPath(atoms.cell, kpts=path_kpts,
special_points=special_points)
return BandStructure(path, eps, reference=efermi)
def test_interpolate():
import numpy as np
from ase.dft.kpoints import monkhorst_pack_interpolate
eps = [0, 1, 2]
path = [[0, 0, 0], [-0.25, 0, 0]]
bz2ibz = [0, 1, 1, 2]
x = monkhorst_pack_interpolate(path, eps, np.eye(3), bz2ibz, [2, 2, 1],
[0.25, 0.25, 0])
print(x)
assert abs(x - [0, 0.5]).max() < 1e-10
def main(args, parser):
atoms = read(args.calculation)
cell = atoms.get_cell()
calc = atoms.calc
bzkpts = calc.get_bz_k_points()
ibzkpts = calc.get_ibz_k_points()
efermi = calc.get_fermi_level()
nibz = len(ibzkpts)
nspins = 1 + int(calc.get_spin_polarized())
eps = np.array([[calc.get_eigenvalues(kpt=k, spin=s)
for k in range(nibz)]
for s in range(nspins)])
if not args.quiet:
print('Spins, k-points, bands: {}, {}, {}'.format(*eps.shape))
try:
size, offset = get_monkhorst_pack_size_and_offset(bzkpts)
except ValueError:
path = ibzkpts
else:
if not args.quiet:
print('Interpolating from Monkhorst-Pack grid (size, offset):')
print(size, offset)
if args.path is None:
err = 'Please specify a path!'
try:
cs = crystal_structure_from_cell(cell)
except ValueError:
err += ('\nGPAW cannot autimatically '
'recognize this crystal structure')
else:
from ase.dft.kpoints import special_paths
kptpath = special_paths[cs]
err += ('\nIt looks like you have a {} crystal structure.'
'\nMaybe you want its special path:'
' {}'.format(cs, kptpath))
parser.error(err)
bz2ibz = calc.get_bz_to_ibz_map()
path = bandpath(args.path, atoms.cell, args.points)[0]
icell = atoms.get_reciprocal_cell()
eps = monkhorst_pack_interpolate(path, eps.transpose(1, 0, 2),
icell, bz2ibz, size, offset)
eps = eps.transpose(1, 0, 2)
emin, emax = (float(e) for e in args.range)
bs = BandStructure(atoms.cell, path, eps, reference=efermi)
bs.plot(emin=emin, emax=emax)
import numpy as np
from ase.dft.kpoints import monkhorst_pack_interpolate
eps = [0, 1, 2]
path = [[0, 0, 0], [-0.25, 0, 0]]
bz2ibz = [0, 1, 1, 2]
x = monkhorst_pack_interpolate(path, eps, np.eye(3), bz2ibz, [2, 2, 1],
[0.25, 0.25, 0])
print(x)
assert abs(x - [0, 0.5]).max() < 1e-10
import numpy as np
from ase.dft.kpoints import monkhorst_pack_interpolate
eps = [0, 1, 2]
path = [[0, 0, 0], [-0.25, 0, 0]]
bz2ibz = [0, 1, 1, 2]
x = monkhorst_pack_interpolate(path, eps, np.eye(3), bz2ibz,
[2, 2, 1], [0.25, 0.25, 0])
print(x)
assert abs(x - [0, 0.5]).max() < 1e-10