quantity.observables.init_born_stiffness_tensor

quantity.observables.init_born_stiffness_tensor#

init_born_stiffness_tensor(reference_box, dof, kT, elastic_constant_function=None)[source]#

Computes the elastic stiffness tensor via the stress fluctuation method in the NVT ensemble.

Parameters:

  • reference_box – Default box used to compute the volume

  • dof – Default number of degrees of freedom

  • kT – Default temperature

  • elastic_constant_function – Function to compute the elastic constants from the stiffness tensor. If None, the stiffness tensor is returned.

Returns:

Either the stiffness tenosr or the elastic constants if the elastic_constant_function is provided.

Return type:

born_stiffness

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