…nerates the submit file template for step2 now takes in parameters for loading modules. The executable for DFTB+'s waveploit program is now passed into the params dict. Related changes to this parameter are made in step2_many_body. Also, the parameter dt was taken out of step2 calculations, as the computation of nonadiabatic couplings is no longer done in step2
…nerates the submit file template for step2 now takes in parameters for loading modules. The executable for DFTB+'s waveploit program is now passed into the params dict. Related changes to this parameter are made in step2_many_body. Also, the parameter dt was taken out of step2 calculations, as the computation of nonadiabatic couplings is no longer done in step2