809c77ab0ced2b2a93972a220aab8c6053d66885,qcengine/programs/molpro.py,MolproHarness,parse_output,#MolproHarness#Any#Any#,255

Before Change

        // Grab the method from input
        method = input_model.model.method
        if method.upper() in self._dft_functionals:  // Determine if method is a DFT functional
            method = "RKS"

        // Determining the final energy
        // Throws an error if the energy isn"t found for the method specified from the input_model.
        if method in self._post_hf_methods and molpro_map["total energy"][method] in properties:
            final_energy = properties[molpro_map["total energy"][method]]
        elif method in self._scf_methods and molpro_map["Energy"][method] in properties:
            final_energy = properties[molpro_map["Energy"][method]]

After Change

                    properties[molpro_map["total energy"][method]] = molecule_final_energy
                    properties[molpro_map["correlation energy"]
                               [method]] = molecule_final_energy - properties["scf_total_energy"]
                elif method in self._dft_functionals:
                    properties[molpro_map["Energy"]["KS"]] = molecule_final_energy
                elif method in self._hf_methods:
                    properties[molpro_map["Energy"][method]] = molecule_final_energy
            else:
                raise KeyError(f"Could not find {method} total energy")

Instances