A class to handle representation and printing of hydrogen caps for the
qm region.
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__init__(self,
qm=None,
mm=None,
distance=0.0,
theory=QM)
Initialize the hydrogen cap. |
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qm(self)
Read-only access to the _qm attribute. |
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mm(self)
Read-only access to the _mm attribute. |
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theory(self)
Read-only access to the _theory attribute. |
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distance(self)
Read-only access to the distance attribute. |
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clone(self,
**kwargs)
Create a copy of the current instance, modifying any attributes
provided as keywords. |
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header(self)
Return the header definition for this hydrogen cap that would be used
in the QSite input file's &qmregion section. |
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