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Python Vibrations.__init__方法代码示例

本文整理汇总了Python中ase.vibrations.Vibrations.__init__方法的典型用法代码示例。如果您正苦于以下问题:Python Vibrations.__init__方法的具体用法?Python Vibrations.__init__怎么用?Python Vibrations.__init__使用的例子?那么, 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ase.vibrations.Vibrations的用法示例。


在下文中一共展示了Vibrations.__init__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: __init__

# 需要导入模块: from ase.vibrations import Vibrations [as 别名]
# 或者: from ase.vibrations.Vibrations import __init__ [as 别名]
    def __init__(self, atoms, Excitations,
                 indices=None,
                 gsname='rraman',  # name for ground state calculations
                 exname=None,      # name for excited state calculations
                 delta=0.01,
                 nfree=2,
                 directions=None,
                 exkwargs={},      # kwargs to be passed to Excitations
                 txt='-'):
        assert(nfree == 2)
        Vibrations.__init__(self, atoms, indices, gsname, delta, nfree)
        self.name = gsname + '-d%.3f' % delta
        if exname is None:
            exname = gsname
        self.exname = exname + '-d%.3f' % delta

        if directions is None:
            self.directions = np.array([0, 1, 2])
        else:
            self.directions = np.array(directions)

        self.exobj = Excitations
        self.exkwargs = exkwargs

        self.timer = Timer()
        self.txt = get_txt(txt, rank)
开发者ID:misdoro,项目名称:python-ase,代码行数:28,代码来源:raman.py

示例2: __init__

# 需要导入模块: from ase.vibrations import Vibrations [as 别名]
# 或者: from ase.vibrations.Vibrations import __init__ [as 别名]
    def __init__(self, atoms, Excitations,
                 indices=None,
                 gsname='rraman',  # name for ground state calculations
                 exname=None,      # name for excited state calculations
                 delta=0.01,
                 nfree=2,
                 directions=None,
                 approximation='Profeta',
                 observation={'geometry': '-Z(XX)Z'},
                 exkwargs={},      # kwargs to be passed to Excitations
                 exext='.ex.gz',   # extension for Excitation names
                 txt='-',
                 verbose=False,):
        assert(nfree == 2)
        Vibrations.__init__(self, atoms, indices, gsname, delta, nfree)
        self.name = gsname + '-d%.3f' % delta
        if exname is None:
            exname = gsname
        self.exname = exname + '-d%.3f' % delta
        self.exext = exext

        if directions is None:
            self.directions = np.array([0, 1, 2])
        else:
            self.directions = np.array(directions)

        self.approximation = approximation
        self.observation = observation
        self.exobj = Excitations
        self.exkwargs = exkwargs

        self.timer = Timer()
        self.txt = convert_string_to_fd(txt)

        self.verbose = verbose
开发者ID:rchiechi,项目名称:QuantumParse,代码行数:37,代码来源:resonant_raman.py


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