Quantarhei with multistate molecules. #122
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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)
Contribution2
…into contribution2
Merge of the local mff version with the remote master
…into MultiStateQr "Merging with the last quantarhei version"
… excited states not implemented yet.
Multi state qr
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Quantarhei with support for multiple states on single molecule. Changed input and storing the couplings between molecules. Implementation of different approaches for computing the pump-probe spectra. Linear spectra are all computed at a single run and other minor changes... |
Crucial fix in the ESA lineshape
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Changed implementation of coupling storage. Optical linear spectra all computed during single run. Transition width for vibronic system with double excited state on single molecule is not implemented yet.