Class NormalMode
object --+
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NormalMode
A class for storing normal mode results.
Attributes
frequency (float, 1/cm)
symmetry (str)
The symmetry type (Mulliken symbol) of the normal mode; None if
symmetry is not present or used.
ir_intensity (float, km/mol)
The IR intensity; set to None if not calculated.
raman_activity (float, Angstrom^4)
The Raman activity; set to None if not calculated.
raman_intensity (float, Angstrom^4)
The Raman intensity; set to None if not calculated.
reduced_mass (float, amu)
force_constant (float, mDyne/Angstrom)
dipole_strength (float, DSU)
The dipole strength; set to None if not calculated.
rotational_strength (float, RSU)
The rotational strength; set to None if not calculated.
displacement (float array)
The atomic displacements, as an array with x, y, z columns for each
atom row.
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__init__(self,
frequency,
t_atoms)
Arguments |
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__eq__(self,
other)
Check normal mode properties for equality. |
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__sub__(self,
other)
Return the difference between two NormalMode objects. |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__subclasshook__
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__doc__ = ... |
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frequency_precision = 0.1
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ir_intensity_precision = 0.1
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raman_activity_precision = 0.1
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raman_intensity_precision = 0.1
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reduced_mass_precision = 0.1
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force_constant_precision = 0.1
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dipole_strength_precision = 0.1
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rotational_strength_precision = 0.1
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__init__(self,
frequency,
t_atoms)
(Constructor)
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Arguments
frequency (float)
The frequency of the normal mode.
t_atoms (int)
The number of atoms in the molecule.
- Overrides:
object.__init__
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__str__(self)
(Informal representation operator)
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str(x)
- Overrides:
object.__str__
- (inherited documentation)
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__sub__(self,
other)
(Subtraction operator)
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Return the difference between two NormalMode objects. This is really
only useful for printing the resulting NormalMode object to easily see
the difference between them.
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__doc__
- Value:
"""
A class for storing normal mode results.
Attributes
frequency (float, %s)
symmetry (str)
...
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