本文整理匯總了Python中phonopy.Phonopy.get_dynamical_matrix_at_q方法的典型用法代碼示例。如果您正苦於以下問題：Python Phonopy.get_dynamical_matrix_at_q方法的具體用法？Python Phonopy.get_dynamical_matrix_at_q怎麽用？Python Phonopy.get_dynamical_matrix_at_q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_dynamical_matrix_at_q方法的2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: parse_BORN
# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import get_dynamical_matrix_at_q [as 別名]
# Sets of forces have to be set before phonon.set_post_process or
# at phonon.set_post_process(..., sets_of_forces=sets_of_forces, ...).
phonon.set_force_sets(force_sets)
# To activate non-analytical term correction.
phonon.set_post_process(primitive_matrix=[[2./3, -1./3, -1./3],
[1./3, 1./3, -2./3],
[1./3, 1./3, 1./3]])
# Parameters for non-analytical term correction can be set
# also after phonon.set_post_process
born = parse_BORN(phonon.get_primitive())
phonon.set_nac_params(born)
# Example to obtain dynamical matrix
dmat = phonon.get_dynamical_matrix_at_q([0,0,0])
print dmat
# Example of band structure calculation
bands = []
q_start = np.array([1./3, 1./3, 0])
q_end = np.array([0, 0, 0])
band = []
for i in range(51):
band.append(q_start + (q_end - q_start) / 50 * i)
bands.append(band)
q_start = np.array([0, 0, 0])
q_end = np.array([1./3, 1./3, 1./2])
band = []
for i in range(51):示例2: read_vasp
# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import get_dynamical_matrix_at_q [as 別名]
import numpy as np
unitcell = read_vasp("POSCAR")
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]])
force_sets = parse_FORCE_SETS()
phonon.set_displacement_dataset(force_sets)
phonon.produce_force_constants()
q = [0.1, 0.1, 0.1]
dynmat = phonon.get_dynamical_matrix_at_q(q)
print(dynmat)
phonon.set_qpoints_phonon(q, write_dynamical_matrices=True)
print(phonon.get_qpoints_phonon()[0][0])
phonon.write_yaml_qpoints_phonon()
data = yaml.load(open("qpoints.yaml"))
dynmat_from_yaml = []
dynmat_data = data['phonon'][0]['dynamical_matrix']
for row in dynmat_data:
vals = np.reshape(row, (-1, 2))
dynmat_from_yaml.append(vals[:, 0] + vals[:, 1] * 1j)
dynmat_from_yaml = np.array(dynmat_from_yaml)
print(dynmat_from_yaml)
eigvals, eigvecs, = np.linalg.eigh(dynmat)
frequencies = np.sqrt(np.abs(eigvals.real)) * np.sign(eigvals.real)