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@muammar
muammar committed Dec 5, 2019
1 parent ca4f623 commit bd28893
Showing 1 changed file with 2 additions and 123 deletions.
125 changes: 2 additions & 123 deletions qcengine/programs/orca.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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
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