pytc.legacy.jastrow.sm7.SM7¶

class pytc.legacy.jastrow.sm7.SM7(params=None, atom=None)[source]¶

Schmidt-Moskowitz 7-parameter Jastrow factor.

Methods

`__call__`	Evaluate SM7 Jastrow factor.
`__delattr__`	Implement delattr(self, name).
`__dir__`	Default dir() implementation.
`__eq__`	Return self==value.
`__format__`	Default object formatter.
`__ge__`	Return self>=value.
`__getattribute__`	Return getattr(self, name).
`__getstate__`	Helper for pickle.
`__gt__`	Return self>value.
`__hash__`	Return hash(self).
`__init__`	Initialize with either explicit parameters or atom name.
`__init_subclass__`	This method is called when a class is subclassed.
`__le__`	Return self<=value.
`__lt__`	Return self<value.
`__ne__`	Return self!=value.
`__new__`
`__reduce__`	Helper for pickle.
`__reduce_ex__`	Helper for pickle.
`__repr__`	Return repr(self).
`__setattr__`	Implement setattr(self, name, value).
`__sizeof__`	Size of object in memory, in bytes.
`__str__`	Return str(self).
`__subclasshook__`	Abstract classes can override this to customize issubclass().
`_get_batch_size`	Determine batch size based on available threads.
`_process_grad_batch`	Process a batch of r1 points efficiently using vectorized operations.
`_scaled_r`	Convert distance to scaled distance r/(1+r).
`_scaled_r_grad`	Gradient of scaled distance with respect to r.
`grad`	Compute gradient using parallel processing over batches.

Attributes

`__abstractmethods__`
`__annotations__`
`__dict__`
`__doc__`
`__module__`
`__slots__`
`__weakref__`	list of weak references to the object
`_abc_impl`
`_coeff_table`