singlepoint.f90 File Reference

Provides main entry point for performing a CEH calculation follows in close analogy the xtb singlepoint. More...

Modules
module	tblite_ceh_singlepoint
	Implementation of the single point calculation for the CEH model.

Functions/Subroutines
subroutine, public	tblite_ceh_singlepoint::ceh_singlepoint (ctx, calc, mol, wfn, accuracy, verbosity)
	Run the CEH calculation (equivalent to xtb_singlepoint)

Detailed Description

Provides main entry point for performing a CEH calculation follows in close analogy the xtb singlepoint.