System

spirit.system.get_effective_field(p_state, idx_image=-1, idx_chain=-1)

spirit.system.get_eigenmode(p_state, idx_mode, idx_image=-1, idx_chain=-1)

spirit.system.get_eigenvalues(p_state, idx_image=-1, idx_chain=-1)

spirit.system.get_energy(p_state, idx_image=-1, idx_chain=-1)

Calculates and returns the energy of the system.

spirit.system.get_index(p_state)

Returns the index of the currently active image.

spirit.system.get_nos(p_state, idx_image=-1, idx_chain=-1)

Returns the number of spins (NOS).

spirit.system.get_spin_directions(p_state, idx_image=-1, idx_chain=-1)

Returns an numpy.array_view of shape (NOS, 3) with the components of each spins orientation vector.

Changing the contents of this array_view will have direct effect on calculations etc.

spirit.system.print_energy_array(p_state, idx_image=-1, idx_chain=-1)

Print the energy array of the state to the console.

spirit.system.update_data(p_state, idx_image=-1, idx_chain=-1)

TODO: document when this needs to be called.

spirit.system.update_eigenmodes(p_state, idx_image=-1, idx_chain=-1)

Calculates eigenmodes of a system according to EMA parameters. This needs to be called or eigenmodes need to be read in before they can be used by other functions (e.g. writing them to a file).