Removed commented files.

qcengine/programs/orca.py

@@ -263,130 +263,8 @@ def parse_output(self, outfiles: Dict[str, str], input_model: "AtomicInput") ->
  properties = {}
  extras = {}
 
- # Molpro commands map
- # molpro_map = {
- # "Energy": {
- # "HF": "scf_total_energy",
- # "RHF": "scf_total_energy",
- # "UHF": "scf_total_energy",
- # "KS": "scf_total_energy",
- # "RKS": "scf_total_energy",
- # "UKS": "scf_total_energy",
- # },
- # "total energy": {
- # "MP2": "mp2_total_energy",
- # "CCSD": "ccsd_total_energy",
- # "CCSD(T)": "ccsd_prt_pr_total_energy",
- # },
- # "correlation energy": {
- # "MP2": "mp2_correlation_energy",
- # "CCSD": "ccsd_correlation_energy",
- # "CCSD(T)": "ccsd_prt_pr_correlation_energy", # Need both CCSD(T) and Total
- # "Total": "ccsd_prt_pr_correlation_energy", # Total corresponds to CCSD(T) correlation energy
- # },
- # "singlet pair energy": {"MP2": "mp2_singlet_pair_energy", "CCSD": "ccsd_singlet_pair_energy"},
- # "triplet pair energy": {"MP2": "mp2_triplet_pair_energy", "CCSD": "ccsd_triplet_pair_energy"},
- # "Dipole moment": {
- # "HF": "scf_dipole_moment",
- # "RHF": "scf_dipole_moment",
- # "UHF": "scf_dipole_moment",
- # "KS": "scf_dipole_moment",
- # "RKS": "scf_dipole_moment",
- # "UKS": "scf_dipole_moment",
- # "MP2": "mp2_dipole_moment",
- # "CCSD": "ccsd_dipole_moment",
- # "CCSD(T)": "ccsd_prt_pr_dipole_moment",
- # },
- # }
-
- # # Started adding basic support for local correlation methods in Molpro
- # molpro_extras_map = {
- # "total energy": {
- # "LMP2": "local_mp2_total_energy",
- # "LCCSD": "local_ccsd_total_energy",
- # "LCCSD(T0)": "local_ccsd_prt0_pr_total_energy",
- # "LCCSD(T)": "local_ccsd_prt_pr_total_energy",
- # },
- # "correlation energy": {"LMP2": "local_mp2_correlation_energy", "LCCSD": "local_ccsd_correlation_energy"},
- # "singlet pair energy": {"LMP2": "local_mp2_singlet_pair_energy", "LCCSD": "local_ccsd_singlet_pair_energy"},
- # "triplet pair energy": {"LMP2": "local_mp2_triplet_pair_energy", "LCCSD": "local_ccsd_triplet_pair_energy"},
- # "singles energy": {"LCCSD": "local_ccsd_singles_energy"},
- # # "strong pair energy": {
- # # "LCCSD": "local_ccsd_strong_pair_energy"
- # # },
- # # "weak pair energy": {
- # # "LMP2": "local_mp2_weak_pair_energy"
- # # }
- # }
-
- # # Molpro variables map used for quantities not found in the command map
- # molpro_variable_map = {
- # "_ENUC": "nuclear_repulsion_energy",
- # "_DFTFUN": "scf_xc_energy",
- # "_NELEC": ["calcinfo_nalpha", "calcinfo_nbeta"]
- # # "_EMP2_SCS": "scs_mp2_total_energy"
- # }
-
- # Process data in molpro_map by looping through each jobstep
- # The jobstep tag in Molpro contains output from commands (e.g. {HF}, {force})
- # for jobstep in root.findall("molpro_uri:job/molpro_uri:jobstep", name_space):
- # command = jobstep.attrib["command"]
- # if "FORCE" in command: # Grab gradient
- # for child in jobstep.findall("molpro_uri:gradient", name_space):
- # # Stores gradient as a single list where the ordering is [1x, 1y, 1z, 2x, 2y, 2z, ...]
- # properties["gradient"] = [float(x) for x in child.text.split()]
- # else: # Grab energies and dipole moment
- # for child in jobstep.findall("molpro_uri:property", name_space):
- # property_name = child.attrib["name"]
- # property_method = child.attrib["method"]
- # value = child.attrib["value"]
- # if property_name in molpro_map and property_method in molpro_map[property_name]:
- # if property_name == "Dipole moment":
- # properties[molpro_map[property_name][property_method]] = [float(x) for x in value.split()]
- # else:
- # properties[molpro_map[property_name][property_method]] = float(value)
- # elif property_name in molpro_extras_map and property_method in molpro_extras_map[property_name]:
- # extras[molpro_extras_map[property_name][property_method]] = float(value)
-
- # # Convert triplet and singlet pair correlation energies to opposite-spin and same-spin correlation energies
- # if "mp2_singlet_pair_energy" in properties and "mp2_triplet_pair_energy" in properties:
- # properties["mp2_same_spin_correlation_energy"] = (2.0 / 3.0) * properties["mp2_triplet_pair_energy"]
- # properties["mp2_opposite_spin_correlation_energy"] = (1.0 / 3.0) * properties[
- # "mp2_triplet_pair_energy"
- # ] + properties["mp2_singlet_pair_energy"]
- # del properties["mp2_singlet_pair_energy"]
- # del properties["mp2_triplet_pair_energy"]
-
- # if "ccsd_singlet_pair_energy" in properties and "ccsd_triplet_pair_energy" in properties:
- # properties["ccsd_same_spin_correlation_energy"] = (2.0 / 3.0) * properties["ccsd_triplet_pair_energy"]
- # properties["ccsd_opposite_spin_correlation_energy"] = (1.0 / 3.0) * properties[
- # "ccsd_triplet_pair_energy"
- # ] + properties["ccsd_singlet_pair_energy"]
- # del properties["ccsd_singlet_pair_energy"]
- # del properties["ccsd_triplet_pair_energy"]
-
- # # Process data in molpro_variable_map
- # # Note: For the DFT case molecule_method is the name of the functional plus R or U in front
- # molecule = root.find("molpro_uri:job/molpro_uri:molecule", name_space)
- # molecule_method = molecule.attrib["method"]
- # molecule_final_energy = float(molecule.attrib["energy"]) # Energy from the molecule tag in case its needed
- # # Loop over each variable under the variables tag to grab additional info from molpro_variable_map
- # for variable in molecule.findall("molpro_uri:variables/molpro_uri:variable", name_space):
- # variable_name = variable.attrib["name"]
- # if variable_name in molpro_variable_map:
- # if variable_name == "_NELEC":
- # nelec = int(float(variable[0].text))
- # nunpaired = input_model.molecule.molecular_multiplicity - 1
- # nbeta = (nelec - nunpaired) // 2
- # nalpha = nelec - nbeta
- # properties[molpro_variable_map[variable_name][0]] = nalpha
- # properties[molpro_variable_map[variable_name][1]] = nbeta
- # else:
- # properties[molpro_variable_map[variable_name]] = float(variable[0].text)
 
  # Process basis set data
- # basis_set = root.find("molpro_uri:job/molpro_uri:molecule/molpro_uri:basisSet", name_space)
- # angular_type = basis_set.attrib['angular'] # cartesian vs spherical
  properties["calcinfo_nbasis"] = data.nbasis
  properties["calcinfo_nmo"] = data.nmo
  properties["calcinfo_natom"] = data.natom
@@ -409,7 +287,8 @@ def parse_output(self, outfiles: Dict[str, str], input_model: "AtomicInput") ->
  if input_model.driver == "energy":
  output_data["return_result"] = final_energy
  elif input_model.driver == "gradient":
- output_data["return_result"] = properties.pop("gradient")
+ raise KeyError(f"Could not find {method} gradient")
+ # output_data["return_result"] = properties.pop("gradient")
 
  # Final output_data assignments needed for the AtomicResult object
  output_data["properties"] = properties