本文整理汇总了Python中ase.tasks.task.OptimizeTask.__init__方法的典型用法代码示例。如果您正苦于以下问题：Python OptimizeTask.__init__方法的具体用法？Python OptimizeTask.__init__怎么用？Python OptimizeTask.__init__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.tasks.task.OptimizeTask的用法示例。
在下文中一共展示了OptimizeTask.__init__方法的5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.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import __init__ [as 别名]
def __init__(self, crystal_structure=None, lattice_constant=None,
c_over_a=None, cubic=False, orthorhombic=False, fit=None,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.fit = fit
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'fitted energy', 'volume', 'B']示例2: __init__
# 需要导入模块: from ase.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import __init__ [as 别名]
def __init__(self, vacuum=3.0, cell=None, atomize=False,
bond_length=None, fit=None,
**kwargs):
"""Molecule task.
This task can calculate bond lengths and vibration frequencies
of dimer molecules."""
self.vacuum = vacuum
self.unit_cell = cell
self.atomize = atomize
self.bond_length = bond_length
self.fit = fit
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'relaxed energy', 'distance',
'frequency', 'atomic energy']示例3: __init__
# 需要导入模块: from ase.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import __init__ [as 别名]
def __init__(self, crystal_structure=None, lattice_constant=None,
c_over_a=None, cubic=False, orthorhombic=False, fit=None,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.fit = fit
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_header += [('V0', 'Ang^3'),
('B', 'GPa')]示例4: __init__
# 需要导入模块: from ase.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import __init__ [as 别名]
def __init__(self, vacuum=3.0, cell=None, atomize=False,
bond_length=None, fit=None,
**kwargs):
"""Molecule task.
This task can calculate bond lengths and vibration frequencies
of dimer molecules."""
self.vacuum = vacuum
self.unit_cell = cell
self.atomize = atomize
self.bond_length = bond_length
self.fit = fit
OptimizeTask.__init__(self, **kwargs)
self.summary_header += [('d0', 'Ang'),
('hnu', 'meV'),
('Ea', 'eV'),
('Ea0', 'eV')]示例5: __init__
# 需要导入模块: from ase.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import __init__ [as 别名]
def __init__(self, crystal_structure=None, lattice_constant=None,
c_over_a=None, cubic=False, orthorhombic=False, fit=None,
eos=None, sfmax=None, soptimizer='BFGS', ssteps=100000000,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.eos = eos
self.fit = fit
self.sfmax = sfmax
self.soptimizer = soptimizer
self.ssteps = ssteps
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'fitted energy', 'volume', 'B']