High-Level Interface

The high-level interface takes advantage of QCSchema data structures for input and output and defines an easy way to run the QC computations through QCEngine. The high-level interface uses the core-interface under the hood. See the ManyBodyInput QCSchema class for the input options ManyBodyKeywords. Details on forming fragmentedMolecule`s are at moleule input

The high-level interface defines a ManyBodyComputer class in computer.py whose input is ManyBodyInput schema and whose output is ManyBodyResult schema. It provides ManyBodyComputer.from_manybodyinput() to run through QCEngine. See test_highlevel_interface_example() in test_example.py for a working example. The ManyBodyComputer provides the missing link from the core interface to run QC computations. A strategy that Psi4 uses is to define its own ManyBodyComputer (inheriting from the high-level interface) that runs QC computations the way Psi4 wants to while still using all the validation and structure provided by the QCSchema I/O classes.