Improved molecule class which supports multiple states within single excitation band
Agrregate build system from multilevel molecules including the right automatic band assignment
Possibility to include magnetic transition dipole moment either directly of through transition electronic dipole in velocity gauge
!No interaction between different exciton bands! - this will be added in a future
Spectroscopy:
Improved calculation of linear spectra (absorption, fluorescence and CD are calculated all together)
Definition of excitonic corelation function and reorganization energy for multilevel molecules
Fixed the possibility to use relaxation rate matrix also for higher excitonic states
Fixed CD spectra and added possibility to use full definition of the rotatory strength including the transition magnetic dipole moment
Pump-probe spectra calculation (as a separate module in pumpprobe2.py which might be merged with the actual one in pumpprobe.py).
Added relaxation pathways which corresponds to the relaxation to the ground state.
Fixed ground state populations in liuville pathways when using non-zero temperatures
Added Examples:
Examples in form of jupyter notebook are located in examles/demo_810-2 and show the new functionality of the commit. (more detailed examples will follow)
NOTES:
In my OS I had a problem with loading units and representation definition, therefore I set it in the manager without loading the setting file (this probably should not be merged)
Add possibility to use multilevel molecules
Spectroscopy:
Added Examples:
NOTES: In my OS I had a problem with loading units and representation definition, therefore I set it in the manager without loading the setting file (this probably should not be merged)