cristal.helper_classes.inversion module#

Inversion methods for matrices.

class cristal.helper_classes.inversion.FPDInverter#

Inverter for positive definite matrices using Cholesky decomposition in LAPACK. See https://stackoverflow.com/a/58719188 for more details.

static invert(matrix)#

Compute the inverse of a positive definite matrix. According to: https://stackoverflow.com/a/58719188

Return type:: ndarray
Parameters:: matrix (np.ndarray (n, n)) – The input matrix to invert.
Returns:: The inverse of the input matrix.
Return type:: np.ndarray (n, n)
Raises:: ValueError – If the input matrix is not positive definite / if the Cholesky decomposition fails.

static upper_triangular_to_symmetric(ut)#

Convert an upper triangular matrix to a symmetric matrix.

Return type:: None
Parameters:: ut (np.ndarray (n, n)) – The upper triangular matrix to convert.

class cristal.helper_classes.inversion.IMPLEMENTED_INVERSION_OPTIONS(*values)#

Bases: Enum

The implemented inversion classes.

class cristal.helper_classes.inversion.InvInverter#

Inverter for matrices using the standard inverse method from SciPy.

static invert(matrix)#

Compute the inverse of a matrix.

class cristal.helper_classes.inversion.PDInverter#

Inverter for positive definite matrices. See https://stackoverflow.com/a/40709871 for more details.

static invert(matrix)#

Compute the inverse of a positive definite matrix. According to: https://stackoverflow.com/a/40709871

class cristal.helper_classes.inversion.PseudoInverter#

Inverter for matrices using the Moore-Penrose pseudo-inverse method from SciPy.

static invert(matrix)#

Compute the pseudo-inverse of a matrix.