本文整理匯總了Python中phonopy.Phonopy.get_symmetry方法的典型用法代碼示例。如果您正苦於以下問題：Python Phonopy.get_symmetry方法的具體用法？Python Phonopy.get_symmetry怎麽用？Python Phonopy.get_symmetry使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類phonopy.Phonopy的用法示例。
在下文中一共展示了Phonopy.get_symmetry方法的3個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: _get_phonon
# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import get_symmetry [as 別名]
def _get_phonon(self, spgtype, dim, pmat):
cell = read_vasp(os.path.join(data_dir,"POSCAR_%s" % spgtype))
phonon = Phonopy(cell,
np.diag(dim),
primitive_matrix=pmat)
force_sets = parse_FORCE_SETS(filename=os.path.join(data_dir,"FORCE_SETS_%s" % spgtype))
phonon.set_displacement_dataset(force_sets)
phonon.produce_force_constants()
print(phonon.get_symmetry().get_pointgroup())
return phonon示例2: Phonopy
# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import get_symmetry [as 別名]
# [0.5, 0, 0.5],
# [0.5, 0.5, 0],
# [0.5, 0.5, 0.5],
# [0.5, 0, 0],
# [0, 0.5, 0],
# [0, 0, 0.5]])
phonon = Phonopy(unitcell,
[[2, 0, 0],
[0, 2, 0],
[0, 0, 2]],
primitive_matrix=[[0, 0.5, 0.5],
[0.5, 0, 0.5],
[0.5, 0.5, 0]])
symmetry = phonon.get_symmetry()
print "Space group:", symmetry.get_international_table()
force_sets = parse_FORCE_SETS()
phonon.set_displacement_dataset(force_sets)
phonon.produce_force_constants()
primitive = phonon.get_primitive()
# Born effective charges and dielectric constants are read from BORN file.
nac_params = parse_BORN(primitive, filename="BORN")
# Or it can be of course given by hand as follows:
# born = [[[1.08703, 0, 0],
# [0, 1.08703, 0],
# [0, 0, 1.08703]],
# [[-1.08672, 0, 0],
# [0, -1.08672, 0],示例3: read_vasp_from_strings
# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import get_symmetry [as 別名]
# initial settings
#
cell = read_vasp_from_strings(poscar_str)
phonon = Phonopy(cell, np.diag([2, 2, 2]))
force_sets = parse_FORCE_SETS_from_strings(force_sets_str,
cell.get_number_of_atoms() * 8)
phonon.set_force_sets(force_sets)
phonon.set_post_process(primitive_matrix=[[0, 0.5, 0.5],
[0.5, 0, 0.5],
[0.5, 0.5, 0]],
is_nac=True)
born_params = parse_BORN_from_strings(born_str,
phonon.get_primitive())
phonon.set_nac_params(born_params)
print phonon.get_symmetry().get_international_table()
primitive = phonon.get_primitive()
reclat = np.linalg.inv(primitive.get_cell())
print reclat
ndiv = 100
band = get_band([0.0, 0.0, 0.0], [0.5, 0.5, 0.0], ndiv)
bands = [band]
phonon.set_band_structure(bands)
#
# Run1
#
band_index = 2
vg = GroupVelocity(phonon.get_dynamical_matrix(), phonon.get_primitive(), q_length=1e-5)
q_points = band