本文整理汇总了Python中ase.vibrations.Vibrations.get_mode方法的典型用法代码示例。如果您正苦于以下问题：Python Vibrations.get_mode方法的具体用法？Python Vibrations.get_mode怎么用？Python Vibrations.get_mode使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类ase.vibrations.Vibrations的用法示例。
在下文中一共展示了Vibrations.get_mode方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: Atoms
# 需要导入模块: from ase.vibrations import Vibrations [as 别名]
# 或者: from ase.vibrations.Vibrations import get_mode [as 别名]
from ase import *
from ase.vibrations import Vibrations
n2 = Atoms('N2',
positions=[(0, 0, 0), (0, 0, 1.1)],
calculator=EMT())
QuasiNewton(n2).run(fmax=0.01)
vib = Vibrations(n2)
vib.run()
print vib.get_frequencies()
vib.summary()
print vib.get_mode(-1)
vib.write_mode(-1, nimages=20)
示例2: Atoms
# 需要导入模块: from ase.vibrations import Vibrations [as 别名]
# 或者: from ase.vibrations.Vibrations import get_mode [as 别名]
from ase import Atoms
from ase.calculators.emt import EMT
from ase.optimize import QuasiNewton
from ase.vibrations import Vibrations
from ase.thermochemistry import IdealGasThermo
n2 = Atoms('N2',
positions=[(0, 0, 0), (0, 0, 1.1)],
calculator=EMT())
QuasiNewton(n2).run(fmax=0.01)
vib = Vibrations(n2)
vib.run()
print(vib.get_frequencies())
vib.summary()
print(vib.get_mode(-1))
vib.write_mode(n=None, nimages=20)
vib_energies = vib.get_energies()
thermo = IdealGasThermo(vib_energies=vib_energies, geometry='linear',
atoms=n2, symmetrynumber=2, spin=0)
thermo.get_gibbs_energy(temperature=298.15, pressure=2 * 101325.)