FunctionExpansion

Specifically for expanding functions

expand_function(f, point, order=4, basis=None, function_shape=None, transforms=None, weight_coefficients=True, **fd_options): 

Examples

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

  No description…

• :returns: float | np.ndarray

  No description…

__call__(self, coords, **kw): 

get_tensor(self, i): 

Defines the overall tensors of derivatives

• i: order of derivative tensor to provide

  No description…

• :returns: Tensor

  No description…

Examples

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