pyiron_atomistics.interactive.quasi_newton.get_SR

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pyiron_atomistics.interactive.quasi_newton.get_SR#

pyiron_atomistics.interactive.quasi_newton.get_SR(dx, dg, H, threshold=0.0001)[source]#
Parameters:

  • dx ((n,)-numpy.ndarray/list) – Change in positions

  • dg ((n,)-numpy.ndarray/list) – Change in derivatives

  • H ((n,n)-numpy.ndarray/list) – Current Hessian

  • threshold (float) – Minimum value that the denominator can have (the resulting Hessian matrix might explode if too small)

Returns:

Updated Hessian matrix

Return type:

((n,n)-numpy.ndarray)

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