Multilevel monomers #108
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Multilevel monomers #108
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…gregate. Generalized aggregate build pocedure to allow external definition of bands for electronic states. Generalized coupling calculation and storage for interaction between multilevel monomers. hamiltonian: Allow hamiltonian blocks with zero size.
…or multilevel molecules. Added laboratory information to the aggregate class - needed for calculation with real pulses.
…egate - for realistic pulses. Added two patways which allow relaxation to the ground ground state.
…d according to the electric field.
…onzero frequency.
Extended 2D and pump-probe spectra simulation for multilevel molecules.
…oupling from Hamiltonian matrix. The rotatory strength matrix in site basis is also calculated and added as RR during agregate build.
…block to the ground states
…ull vibronic system.
…ultilevel monomers. Calculate all linear spectra at once (Abs, Fluor. and CD)
…into contribution2
… moment for calculation of the CD sspectra. Added definition of the rotatory strength in velocity gauge
…auge independent form)
…s to be consistent with the default units and to tramsform the same way as the energy
…a with only gaussian broadening of the stick spectra - good for comparison with QM softwares
… band assignment is obtained from molecule definition without external definition
… Now working also for the higher excitonic states than the first one.
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Added possibility to build an aggregate from multilevel monomers. New approach for storing couplings between electronic states was introduced. Instead of set_coupling_by_dipole_dipole() it should be used set_coupling_by_dipole_dipole_vec() to initialize coupling values for multilevel monomers. Correct generation of corelation function matrix still needs to be checked. Functionality for two level monomers should be unchanged.