Henon_Heiles

libra_py.models.Henon_Heiles.Henon_Heiles(q, params)[source]

Implementation of the Henon-Heiles potential

References: Sim, E.; Makri, N. Time-Dependent Discrete Variable Representations for Quantum Wave Packet Propagation J. Chem. Phys. 1995, 102, 5616-5625

Parameters

  • q (MATRIX(2,1)) – coordinates of the particle, ndof = 2

  • params (dictionary) –

    model parameters

    • params[“lam”] ( double ): lambda parameter [ default: 0.2, units: Ha/Bohr^3]

Returns

obj, with the members:

  • obj.ham_dia ( CMATRIX(1,1) ): diabatic Hamiltonian

  • obj.ovlp_dia ( CMATRIX(1,1) ): overlap of the basis (diabatic) states [ identity ]

  • obj.d1ham_dia ( list of 2 CMATRIX(1,1) objects ):

    derivatives of the diabatic Hamiltonian w.r.t. the nuclear coordinate

  • obj.dc1_dia ( list of 2 CMATRIX(1,1) objects ): derivative coupling in the diabatic basis [ zero ]

Return type

PyObject