b0ad8540b0aafd020da4d524399edf7fd58a35fe,qcengine/programs/molpro.py,MolproHarness,build_input,#MolproHarness#Any#Any#Any#,95

Before Change

        // FIXME Molpro takes xyz input in Angstrom by default, but MolSSI stores xyz in bohr
        //   - Either need to convert to Angstrom or change Molpro input to read bohr
        input_file.append("geometry={")
        for sym, geom in zip(input_model.molecule.symbols, input_model.molecule.geometry):
            s = "{:<4s} {:>{width}.{prec}f} {:>{width}.{prec}f} {:>{width}.{prec}f}".format(
                sym, *geom, width=14, prec=10)
            input_file.append(s)
        input_file.append("}")

        // Write charge and multiplicity
        input_file.append("set,charge={}".format(input_model.molecule.molecular_charge))

After Change

            input_file.append("")

            // Write the geom
            xyz_file = input_model.molecule.to_string(dtype="molpro", units="Bohr")
            input_file.append(xyz_file)

            // Write charge and multiplicity
            input_file.append("set,charge={}".format(input_model.molecule.molecular_charge))

Instances