ISISNeutronMuon
[ENHANCEMENT] Implement infrared spectrum calculation for bulk systems
Is your feature request related to a problem? Please describe. At the moment MDANSE can calculate an infrared spectrum by considering dipole moments of individual molecules. There is no equivalent implementation for trajectories where molecules are not defined.
Describe the solution you'd like An alternative setting and corresponding calculation needs to be added to the code to allow the calculation of infrared spectra for bulk systems.
Describe alternatives you've considered N/A
Additional context Correctness of the results will need to be verified.
This paper looks useful.
https://pubs.aip.org/aip/apl/article-abstract/71/18/2692/518167/Infrared-absorption-in-amorphous-silicon-from-ab?redirectedFrom=PDF
