pymolpro

• pymolpro package
  • Module contents
    • ASEMolpro
      • ASEMolpro.__init__()
      • ASEMolpro.calculate()
      • ASEMolpro.calculate_properties()
      • ASEMolpro.calculation_required()
      • ASEMolpro.check_state()
      • ASEMolpro.clean()
      • ASEMolpro.export_properties()
      • ASEMolpro.get_charges()
      • ASEMolpro.get_dipole_moment()
      • ASEMolpro.get_forces()
      • ASEMolpro.get_magnetic_moment()
      • ASEMolpro.get_magnetic_moments()
      • ASEMolpro.get_potential_energies()
      • ASEMolpro.get_potential_energy()
      • ASEMolpro.get_property()
      • ASEMolpro.get_stress()
      • ASEMolpro.get_stresses()
      • ASEMolpro.implemented_properties
      • ASEMolpro.name
      • ASEMolpro.todict()
    • Database
      • Database.__init__()
      • Database.add_molecule()
      • Database.add_reaction()
      • Database.add_reference()
      • Database.add_subset()
      • Database.basis
      • Database.calculate_reaction_energies()
      • Database.clean()
      • Database.copy()
      • Database.description
      • Database.dump()
      • Database.failed
      • Database.input_specification
      • Database.load()
      • Database.method
      • Database.molecule_energies
      • Database.molecules
      • Database.preamble
      • Database.project_directory
      • Database.projects
      • Database.reaction_energies
      • Database.reactions
      • Database.references
      • Database.subset()
      • Database.subsets
    • Orbital
      • Orbital.ID
      • Orbital.__init__()
      • Orbital.atoms
      • Orbital.attribute()
      • Orbital.axes
      • Orbital.centroid
      • Orbital.cube_data()
      • Orbital.energy
      • Orbital.evaluate()
      • Orbital.grid()
      • Orbital.kinetic_energy
      • Orbital.local_second_moments
      • Orbital.occupation
      • Orbital.second_moment_eigenvalues
    • Pair
      • Pair.__init__()
      • Pair.axes
      • Pair.energy
      • Pair.local_orbital_axes
      • Pair.orbitals
      • Pair.spins
    • Project
      • Project.__init__()
      • Project.ansatz
      • Project.backend_get()
      • Project.backend_names()
      • Project.backend_parameter_default()
      • Project.backend_parameter_delete()
      • Project.backend_parameter_documentation()
      • Project.backend_parameter_get()
      • Project.backend_parameter_set()
      • Project.backend_parameters()
      • Project.basis_registry()
      • Project.builtins
      • Project.child()
      • Project.clean()
      • Project.commandify_method()
      • Project.completed()
      • Project.copy()
      • Project.copy_node()
      • Project.energies()
      • Project.energy()
      • Project.erase()
      • Project.errors()
      • Project.evaluateOrbitals()
      • Project.export_file()
      • Project.filename()
      • Project.findall()
      • Project.geometries()
      • Project.geometry()
      • Project.gradient()
      • Project.import_file()
      • Project.import_input()
      • Project.initialize_from_files()
      • Project.input()
      • Project.input_file_path
      • Project.input_from_out()
      • Project.input_from_run()
      • Project.input_from_xml()
      • Project.kill()
      • Project.list_files()
      • Project.local_molpro_root
      • Project.location
      • Project.molecule()
      • Project.move()
      • Project.name
      • Project.orbitals()
      • Project.orbitals_old()
      • Project.orbitals_to_molden()
      • Project.orbitals_to_trexio()
      • Project.out
      • Project.output
      • Project.output_file_path
      • Project.pairs()
      • Project.parse()
      • Project.parse_ansatz()
      • Project.procedures_registry()
      • Project.properties()
      • Project.properties_old()
      • Project.property()
      • Project.property_delete()
      • Project.property_get()
      • Project.property_names()
      • Project.property_set()
      • Project.recent_find()
      • Project.refresh_backends()
      • Project.registry()
      • Project.run()
      • Project.run_delete()
      • Project.run_directory_new()
      • Project.run_local_molpro()
      • Project.run_needed()
      • Project.select()
      • Project.singles()
      • Project.status
      • Project.trash()
      • Project.tree_view()
      • Project.variable()
      • Project.variables()
      • Project.vibrations
      • Project.view_input()
      • Project.view_output()
      • Project.wait()
      • Project.write_file()
      • Project.write_input()
      • Project.xml
      • Project.xml_run()
      • Project.xpath()
      • Project.xpath_search()
      • Project.xyz()
      • Project.xyzs()
    • Single
      • Single.__init__()
      • Single.energy
      • Single.orbitals
      • Single.spins
    • Tuple
      • Tuple.__init__()
      • Tuple.energy
      • Tuple.orbitals
      • Tuple.spins
    • element_to_dict()
    • no_errors()
    • xyz_to_zmat()
  • Submodules
  • pymolpro.molpro_input module
    • InputSpecification
      • InputSpecification.__init__()
      • InputSpecification.ansatz
      • InputSpecification.basis_hamiltonian
      • InputSpecification.basis_quality
      • InputSpecification.clear()
      • InputSpecification.copy()
      • InputSpecification.default_instance()
      • InputSpecification.density_functional
      • InputSpecification.fromkeys()
      • InputSpecification.get()
      • InputSpecification.items()
      • InputSpecification.job_steps
      • InputSpecification.keys()
      • InputSpecification.method
      • InputSpecification.method_options
      • InputSpecification.molpro_input()
      • InputSpecification.open_shell_electrons
      • InputSpecification.parse()
      • InputSpecification.polish()
      • InputSpecification.pop()
      • InputSpecification.popitem()
      • InputSpecification.set_job_step()
      • InputSpecification.set_job_type()
      • InputSpecification.setdefault()
      • InputSpecification.update()
      • InputSpecification.validate()
      • InputSpecification.values()
      • InputSpecification.with_defaults
      • InputSpecification.without_defaults
    • JobStep
      • JobStep.__init__()
      • JobStep.command
      • JobStep.directives
      • JobStep.dump()
      • JobStep.load()
      • JobStep.options
    • canonicalise()
    • equivalent()
    • hamiltonians()
    • job_types()
    • local_orbital_types()
    • orientation_options()
    • procedures_registry()
    • supported_methods()
    • symmetry_commands()
  • pymolpro.database module
    • Database
      • Database.__init__()
      • Database.add_molecule()
      • Database.add_reaction()
      • Database.add_reference()
      • Database.add_subset()
      • Database.basis
      • Database.calculate_reaction_energies()
      • Database.clean()
      • Database.copy()
      • Database.description
      • Database.dump()
      • Database.failed
      • Database.input_specification
      • Database.load()
      • Database.method
      • Database.molecule_energies
      • Database.molecules
      • Database.preamble
      • Database.project_directory
      • Database.projects
      • Database.reaction_energies
      • Database.reactions
      • Database.references
      • Database.subset()
      • Database.subsets
    • analyse()
    • basis_extrapolate()
    • load()
    • run()
    • units
  • pymolpro.grid module
    • construct_primitives()
    • cubical_grid()
    • cuboidal_grid()
    • evaluateBasis()
    • evaluateOrbitals()
    • spherical_grid()
  • pymolpro.node_xml module
    • AxesXml
    • BasisSetXml
    • CmlAtomXml
    • CmlMoleculeXml
    • CubeXml
    • DateXml
    • DiagnosticsXml
    • DimensionsXml
    • FieldXml
    • InputXml
    • JobstepXml
    • LicenceXml
    • MachineXml
    • MoleculeXml
    • NormalCoordinateXml
    • OrbitalXml
    • OrbitalsXml
    • OriginXml
    • ParallelXml
    • PlatformXml
    • PlotXml
    • PropertyXml
    • StepXml
    • VariableXml
    • VariablesXml
    • VersionXml
    • VibrationsXml
    • tag_to_name()