McCoy Group References

FunctionExpansion

A class for handling expansions of an internal coordinate potential up to 4th order Uses Cartesian derivative matrices and the Cartesian <-> Internal normal mode Jacobian

Properties and Methods

expand_function: method
CoordinateTransforms: type
FunctionDerivatives: type

__init__(self, derivatives, transforms=None, center=None, ref=0, weight_coefficients=True): 

derivatives: Iterable[np.ndarray | Tensor]

Derivatives of the function being expanded
transforms: Iterable[np.ndarray | Tensor] | None

Jacobian and higher order derivatives in the coordinates
center: np.ndarray | None

the reference point for expanding aobut
ref: float | np.ndarray

the reference point value for shifting the expansion
weight_coefficients: bool

whether the derivative terms need to be weighted or not

@property
tensors(self): 

get_expansions(self, coords, squeeze=True): 

coords: np.ndarray | CoordinateSet

Coordinates to evaluate the expansion at
:returns: _

No description…

expand(self, coords, squeeze=True): 

Returns a numerical value for the expanded coordinates

coords: np.ndarray

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:returns: float | np.ndarray

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__call__(self, coords, **kw): 

get_tensor(self, i): 

Defines the overall tensors of derivatives

i: order of derivative tensor to provide

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:returns: Tensor

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Examples