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Python Phonopy.set_partial_DOS方法代碼示例

本文整理匯總了Python中phonopy.Phonopy.set_partial_DOS方法的典型用法代碼示例。如果您正苦於以下問題：Python Phonopy.set_partial_DOS方法的具體用法？Python Phonopy.set_partial_DOS怎麽用？Python Phonopy.set_partial_DOS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.set_partial_DOS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: zip

# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import set_partial_DOS [as 別名]
phonon.set_band_structure(bands)
q_points, distances, frequencies, eigvecs = phonon.get_band_structure()
for q, d, freq in zip(q_points, distances, frequencies):
    print q, d, freq
phonon.plot_band_structure().show()

# Mesh sampling 20x20x20
phonon.set_mesh([20, 20, 20])
phonon.set_thermal_properties(t_step=10,
                              t_max=1000,
                              t_min=0)

# DOS
phonon.set_total_DOS(sigma=0.1)
for omega, dos in np.array(phonon.get_total_DOS()).T:
    print "%15.7f%15.7f" % (omega, dos)
phonon.plot_total_DOS().show()

# Thermal properties
for t, free_energy, entropy, cv in np.array(phonon.get_thermal_properties()).T:
    print ("%12.3f " + "%15.7f" * 3) % ( t, free_energy, entropy, cv )
phonon.plot_thermal_properties().show()

# PDOS
phonon.set_mesh([20, 20, 20], is_eigenvectors=True)
phonon.set_partial_DOS(sigma=0.1)
omegas, pdos = phonon.get_partial_DOS()
pdos_indices = [[0], [1]]
phonon.plot_partial_DOS(pdos_indices=pdos_indices,
                        legend=pdos_indices).show()
開發者ID:materialsvirtuallab，項目名稱:phonopy，代碼行數:32，代碼來源:NaCl.py

示例2: zip

# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import set_partial_DOS [as 別名]
for q, d, freq in zip(q_points, distances, frequencies):
    print q, d, freq
phonon.plot_band_structure().show()

# Mesh sampling 20x20x20
phonon.set_mesh([20, 20, 20])
phonon.set_thermal_properties(t_step=10,
                              t_max=1000,
                              t_min=0)

# DOS
phonon.set_total_DOS(sigma=0.1)
for omega, dos in np.array(phonon.get_total_DOS()).T:
    print "%15.7f%15.7f" % (omega, dos)
phonon.plot_total_DOS().show()

# Thermal properties
for t, free_energy, entropy, cv in np.array(phonon.get_thermal_properties()).T:
    print ("%12.3f " + "%15.7f" * 3) % ( t, free_energy, entropy, cv )
phonon.plot_thermal_properties().show()

# PDOS
phonon.set_mesh([10, 10, 10],
                is_mesh_symmetry=False,
                is_eigenvectors=True)
phonon.set_partial_DOS(tetrahedron_method=True)
omegas, pdos = phonon.get_partial_DOS()
pdos_indices = [[0], [1]]
phonon.plot_partial_DOS(pdos_indices=pdos_indices,
                        legend=pdos_indices).show()
開發者ID:，項目名稱:，代碼行數:32，代碼來源:

示例3: __init__

# 需要導入模塊: from phonopy import Phonopy [as 別名]
# 或者: from phonopy.Phonopy import set_partial_DOS [as 別名]

#.........這裏部分代碼省略.........
         #print phonon.get_dynamical_matrix_at_q([0,0,0])
         mesh = [100, 100, 100]
         phonon.set_mesh(mesh)
         qpoints, weights, frequencies, eigvecs = phonon.get_mesh()
         #print frequencies
         phonon.set_total_DOS()
         #phonon.set_partial_DOS()
         phonon.set_thermal_properties(t_step=10,
                                       t_max=3700,
                                       t_min=0)    
         
         
     elif species == 'Au': 
         fc = vasp.get_force_constants_vasprun_xml(vasprun,1,0)
         #Gold
         s = 5.
         a = superc.get_cell()[0][0]
         bulk = PhonopyAtoms(symbols=['Au'] * 1,
                             scaled_positions= primitive.get_scaled_positions())
         bulk.set_cell(np.diag((a, a, a)))
         phonon = Phonopy(bulk,
                          [[s,0.,0.],[0.,s,0.],[0.,0.,s]],
                          primitive_matrix=[[0.5, 0.5, 0.0],[0.0, 0.5, 0.5],[0.5, 0.0, 0.5]],
                          distance=0.01, factor=15.633302)
         
         phonon.set_force_constants(fc[0])
         phonon.set_dynamical_matrix()
         #print phonon.get_dynamical_matrix_at_q([0,0,0])
         mesh = [100, 100, 100]
         phonon.set_mesh(mesh)
         qpoints, weights, frequencies, eigvecs = phonon.get_mesh()
         print frequencies
         phonon.set_total_DOS()
         phonon.set_partial_DOS()
         phonon.set_thermal_properties(t_step=10,
                                       t_max=1300,
                                       t_min=0)
     
     elif species == 'Mo': 
         fc = vasp.get_force_constants_vasprun_xml(vasprun,10,0)
         s = 5.
         a = superc.get_cell()[0][0]*2.
         print a
         bulk = PhonopyAtoms(symbols=['Mo'] * 1,
                             scaled_positions= primitive.get_scaled_positions())
         bulk.set_cell(np.diag((a, a, a)))
         phonon = Phonopy(bulk,
                          [[s,0.,0.],[0.,s,0.],[0.,0.,s]],
                          primitive_matrix=[[-0.5, 0.5, 0.5],[0.5, -0.5, 0.5],[0.5, 0.5, -0.5]],
                          distance=0.01, factor=15.633302)
         print fc
         phonon.set_force_constants(fc[0])
         phonon.set_dynamical_matrix()
         #print phonon.get_dynamical_matrix_at_q([0,0,0])
         mesh = [100, 100, 100]
         phonon.set_mesh(mesh)
         qpoints, weights, frequencies, eigvecs = phonon.get_mesh()
         print frequencies
         phonon.set_total_DOS()
         
         phonon.set_thermal_properties(t_step=10,
                                       t_max=2500,
                                       t_min=0)
     
     
     elif species == 'Re':
開發者ID:tdengg，項目名稱:pylastic，代碼行數:70，代碼來源:test.py


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