SSY

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

The Hamiltonian of Shenvi-Subotnik-Yang, 2-level, 2-dim. problem

Reference: Shenvi, N.; Subotnik, J.; Yang, W. JCP 2011, 135, 024101

Parameters

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

  • params (dictionary) –

    model parameters

    • params[“E0”] ( double ): [ default: 0.05, units: Ha]

    • params[“A”] ( double ): [ default: 0.15, units: Ha]

    • params[“B”] ( double ): [ default: 0.14, units: Bohr^-2]

    • params[“C”] ( double ): [ default: 0.015, units: Ha]

    • params[“D”] ( double ): [ default: 0.06, units: Bohr^-2]

Returns

obj, with the members:

  • obj.ham_dia ( CMATRIX(2,2) ): diabatic Hamiltonian

  • obj.ovlp_dia ( CMATRIX(2,2) ): overlap of the basis (diabatic) states [ identity ]

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

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

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

Return type

PyObject