added the option to turn on the relEnergy to fir the energy difference rather than the absolut energy. Not sure if iscompletely right. The reference is the first env in the first geometry, should perhaps change this.
small bug
Can fit the energy difference to a given reference model
added the output with HL and LL data
Energy Differnce enabled in error, debugged
minor changes in creating data
Merge branch 'master' of https://github.com/gotteric/master_MSQC.git