Reference.Variables.hamilt

Variable "hamilt" in MATLAB/Octave version of WavePacket

This global, structured variable contains all information about the Hamiltonian and related issues. All of the fields in the table are optional, i.e. if you don't specify any fields of structure "hamilt" you will simulate a free particle without any interactions, single channel, no truncation!

Field name	type	description
hamilt.coupling	Class definition	Parameters associated with the scheme of coupled Schrödinger equations and with diabatic or adiabatic representations.
hamilt.kin	Cell vector	Additional kinetic energy operator. This is to be used ONLY for non-standard kinetic energy operators, i.e. not those which are not "naturally" associated with a specific DVR grid. If not set, no additional kinetic energy operators are used.
hamilt.pot	Cell array	Potential energy matrix in diabatic representation. If not set, a free particle (i.e., no potential) is assumed.
hamilt.dip	Cell vector of cell arrays	Permanent (diagonal) and transition (off-diagonal) dipole moments in diabatic representation. Either these or polarizabilities (see next) are required if an electric field is specified.
hamilt.pol	Cell array of cell arrays	Polarizabilities in diabatic representation. Either these or dipole moments (see previous) are required if an electric field is specified.
hamilt.sbc	Cell array	System-bath coupling operators in diabatic representation. This is used for LvNE simulations only.
hamilt.nip	Cell vector	Negative imaginary potential (used as absorbing boundary condition). If not set, no absorbing boundaries are used. In particular, periodic boundary conditions apply for the case of FFT grid representations.
hamilt.amo	Cell vector	Additional multiplicative operators for which expectation values are to be calculated.
hamilt.truncate	Class definition	Energy range outside of which the potential energy is cut off. Each kinetic energy is also cut off if it exceeds e_max − e_min. Mainly of importance for the Chebychev propagator, see here.
hamilt.range	Structure	Manually setting the spectral range of the Hamiltonian. For use in Chebychev propagation only, which uses a normalized Hamiltonian, see here .
hamilt.eigen	Class definition	Settings for solving the TISE using qm_bound. They are ignored for time-dependent calculations.