================================================================

=========================================================================================== * Used to calculate the partial power spectrum derivatives

Used to calculate the alpha and beta prefactors for the gto-radial basis. Args: r_cut(float): Radial cutoff.

Get the matrix inverse of the lattice matrix.

Acetyl fluoride molecule in a cell with no periodicity.

Calculates the eigenvalues of the matrix and returns a list of them sorted by their descending absolute value. Args: matr

Returns an atomic system and Ewald sum matrix parameters using accuracy to determine parameters.

Returns an atomic system and Ewald sum matrix parameters for testing.

Returns the fractional coordinates given cartesian coordinates. Args: cart_coords (3x1 array): Cartesian coords.

Used to get the final matrix for this descriptor. Args: system (:class:`ase.Atoms` | :class:`.System`): Input system. Re

Used to inquire the final number of features that this descriptor will have. The number of features for the LMBTR is calculated as fo

Used to inquire the final number of features that this descriptor will have. Returns: int: Number of features for this de

Used to inquire the final number of features that this descriptor will have. Returns: int: Number of features for this de

Returns an atomic system and SOAP parameters which are ideal for quickly testing the correctness of SOAP values with large l_max and the GTO basis

Returns an atomic system and SOAP parameters which are ideal for quickly testing the correctness of SOAP values with large l_max and the polynomia

Calculates the weights given an array of radials distances and the weighting function setup.

Return a zero-initialized numpy array for the derivatives.