InQuanto-Extensions API Reference

• InQuanto-Nexus
  • ProtocolAnnotations
  • QNexusAdapter
    • QNexusAdapter.get_compiled_circuit()
    • QNexusAdapter.get_compiled_circuits()
    • QNexusAdapter.get_results()
    • QNexusAdapter.process_circuits()
• InQuanto-PySCF
  • AVAS
    • AVAS.compute_unitary()
    • AVAS.dump_flags()
    • AVAS.frozenf()
    • AVAS.is_transf
    • AVAS.original
    • AVAS.run()
    • AVAS.transf()
  • CASSCF
    • CASSCF.compute_unitary()
    • CASSCF.is_transf
    • CASSCF.original
    • CASSCF.transf()
  • ChemistryDriverPySCFEmbeddingGammaRHF
    • ChemistryDriverPySCFEmbeddingGammaRHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFEmbeddingGammaRHF.compute_one_electron_operator()
    • ChemistryDriverPySCFEmbeddingGammaRHF.extract_point_group_information()
    • ChemistryDriverPySCFEmbeddingGammaRHF.from_mf()
    • ChemistryDriverPySCFEmbeddingGammaRHF.frozen
    • ChemistryDriverPySCFEmbeddingGammaRHF.generate_report()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_ac0_correction()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_casci_1234pdms()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_casci_12rdms()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_cube_density()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_cube_orbitals()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_double_factorized_system()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_excitation_operators()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_lowdin_system()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_madelung_constant()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_mulliken_pop()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_nevpt2_correction()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_orbital_coefficients()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_subsystem_driver()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_system()
    • ChemistryDriverPySCFEmbeddingGammaRHF.get_system_ao()
    • ChemistryDriverPySCFEmbeddingGammaRHF.make_actives_contiguous()
    • ChemistryDriverPySCFEmbeddingGammaRHF.mf_energy
    • ChemistryDriverPySCFEmbeddingGammaRHF.mf_type
    • ChemistryDriverPySCFEmbeddingGammaRHF.n_electron
    • ChemistryDriverPySCFEmbeddingGammaRHF.n_orb
    • ChemistryDriverPySCFEmbeddingGammaRHF.print_json_report()
    • ChemistryDriverPySCFEmbeddingGammaRHF.run_casci()
    • ChemistryDriverPySCFEmbeddingGammaRHF.run_ccsd()
    • ChemistryDriverPySCFEmbeddingGammaRHF.run_hf()
    • ChemistryDriverPySCFEmbeddingGammaRHF.run_mp2()
    • ChemistryDriverPySCFEmbeddingGammaRHF.set_checkfile()
    • ChemistryDriverPySCFEmbeddingGammaRHF.set_diis_space_dimension()
    • ChemistryDriverPySCFEmbeddingGammaRHF.set_init_orbitals()
    • ChemistryDriverPySCFEmbeddingGammaRHF.set_level_shift()
    • ChemistryDriverPySCFEmbeddingGammaRHF.set_max_scf_cycles()
  • ChemistryDriverPySCFEmbeddingGammaROHF_UHF
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.compute_one_electron_operator()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.extract_point_group_information()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.from_mf()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.frozen
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.generate_report()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_ac0_correction()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_casci_1234pdms()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_casci_12rdms()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_cube_density()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_cube_orbitals()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_double_factorized_system()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_excitation_operators()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_lowdin_system()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_madelung_constant()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_mulliken_pop()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_nevpt2_correction()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_orbital_coefficients()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_subsystem_driver()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_system()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.get_system_ao()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.make_actives_contiguous()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.mf_energy
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.mf_type
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.n_electron
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.n_orb
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.print_json_report()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.run_casci()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.run_ccsd()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.run_hf()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.run_mp2()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.set_checkfile()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.set_diis_space_dimension()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.set_init_orbitals()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.set_level_shift()
    • ChemistryDriverPySCFEmbeddingGammaROHF_UHF.set_max_scf_cycles()
  • ChemistryDriverPySCFEmbeddingRHF
    • ChemistryDriverPySCFEmbeddingRHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFEmbeddingRHF.compute_one_electron_operator()
    • ChemistryDriverPySCFEmbeddingRHF.extract_point_group_information()
    • ChemistryDriverPySCFEmbeddingRHF.from_mf()
    • ChemistryDriverPySCFEmbeddingRHF.frozen
    • ChemistryDriverPySCFEmbeddingRHF.generate_report()
    • ChemistryDriverPySCFEmbeddingRHF.get_ac0_correction()
    • ChemistryDriverPySCFEmbeddingRHF.get_casci_1234pdms()
    • ChemistryDriverPySCFEmbeddingRHF.get_casci_12rdms()
    • ChemistryDriverPySCFEmbeddingRHF.get_cube_density()
    • ChemistryDriverPySCFEmbeddingRHF.get_cube_orbitals()
    • ChemistryDriverPySCFEmbeddingRHF.get_double_factorized_system()
    • ChemistryDriverPySCFEmbeddingRHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFEmbeddingRHF.get_excitation_operators()
    • ChemistryDriverPySCFEmbeddingRHF.get_lowdin_system()
    • ChemistryDriverPySCFEmbeddingRHF.get_mulliken_pop()
    • ChemistryDriverPySCFEmbeddingRHF.get_nevpt2_correction()
    • ChemistryDriverPySCFEmbeddingRHF.get_orbital_coefficients()
    • ChemistryDriverPySCFEmbeddingRHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFEmbeddingRHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFEmbeddingRHF.get_subsystem_driver()
    • ChemistryDriverPySCFEmbeddingRHF.get_system()
    • ChemistryDriverPySCFEmbeddingRHF.get_system_ao()
    • ChemistryDriverPySCFEmbeddingRHF.make_actives_contiguous()
    • ChemistryDriverPySCFEmbeddingRHF.mf_energy
    • ChemistryDriverPySCFEmbeddingRHF.mf_type
    • ChemistryDriverPySCFEmbeddingRHF.n_electron
    • ChemistryDriverPySCFEmbeddingRHF.n_orb
    • ChemistryDriverPySCFEmbeddingRHF.print_json_report()
    • ChemistryDriverPySCFEmbeddingRHF.run_casci()
    • ChemistryDriverPySCFEmbeddingRHF.run_ccsd()
    • ChemistryDriverPySCFEmbeddingRHF.run_hf()
    • ChemistryDriverPySCFEmbeddingRHF.run_mp2()
    • ChemistryDriverPySCFEmbeddingRHF.set_checkfile()
    • ChemistryDriverPySCFEmbeddingRHF.set_diis_space_dimension()
    • ChemistryDriverPySCFEmbeddingRHF.set_init_orbitals()
    • ChemistryDriverPySCFEmbeddingRHF.set_level_shift()
    • ChemistryDriverPySCFEmbeddingRHF.set_max_scf_cycles()
  • ChemistryDriverPySCFEmbeddingROHF
    • ChemistryDriverPySCFEmbeddingROHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFEmbeddingROHF.compute_one_electron_operator()
    • ChemistryDriverPySCFEmbeddingROHF.extract_point_group_information()
    • ChemistryDriverPySCFEmbeddingROHF.from_mf()
    • ChemistryDriverPySCFEmbeddingROHF.frozen
    • ChemistryDriverPySCFEmbeddingROHF.generate_report()
    • ChemistryDriverPySCFEmbeddingROHF.get_ac0_correction()
    • ChemistryDriverPySCFEmbeddingROHF.get_casci_1234pdms()
    • ChemistryDriverPySCFEmbeddingROHF.get_casci_12rdms()
    • ChemistryDriverPySCFEmbeddingROHF.get_cube_density()
    • ChemistryDriverPySCFEmbeddingROHF.get_cube_orbitals()
    • ChemistryDriverPySCFEmbeddingROHF.get_double_factorized_system()
    • ChemistryDriverPySCFEmbeddingROHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFEmbeddingROHF.get_excitation_operators()
    • ChemistryDriverPySCFEmbeddingROHF.get_lowdin_system()
    • ChemistryDriverPySCFEmbeddingROHF.get_mulliken_pop()
    • ChemistryDriverPySCFEmbeddingROHF.get_nevpt2_correction()
    • ChemistryDriverPySCFEmbeddingROHF.get_orbital_coefficients()
    • ChemistryDriverPySCFEmbeddingROHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFEmbeddingROHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFEmbeddingROHF.get_subsystem_driver()
    • ChemistryDriverPySCFEmbeddingROHF.get_system()
    • ChemistryDriverPySCFEmbeddingROHF.get_system_ao()
    • ChemistryDriverPySCFEmbeddingROHF.make_actives_contiguous()
    • ChemistryDriverPySCFEmbeddingROHF.mf_energy
    • ChemistryDriverPySCFEmbeddingROHF.mf_type
    • ChemistryDriverPySCFEmbeddingROHF.n_electron
    • ChemistryDriverPySCFEmbeddingROHF.n_orb
    • ChemistryDriverPySCFEmbeddingROHF.print_json_report()
    • ChemistryDriverPySCFEmbeddingROHF.run_casci()
    • ChemistryDriverPySCFEmbeddingROHF.run_ccsd()
    • ChemistryDriverPySCFEmbeddingROHF.run_hf()
    • ChemistryDriverPySCFEmbeddingROHF.run_mp2()
    • ChemistryDriverPySCFEmbeddingROHF.set_checkfile()
    • ChemistryDriverPySCFEmbeddingROHF.set_diis_space_dimension()
    • ChemistryDriverPySCFEmbeddingROHF.set_init_orbitals()
    • ChemistryDriverPySCFEmbeddingROHF.set_level_shift()
    • ChemistryDriverPySCFEmbeddingROHF.set_max_scf_cycles()
  • ChemistryDriverPySCFEmbeddingROHF_UHF
    • ChemistryDriverPySCFEmbeddingROHF_UHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.compute_one_electron_operator()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.extract_point_group_information()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.from_mf()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.frozen
    • ChemistryDriverPySCFEmbeddingROHF_UHF.generate_report()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_ac0_correction()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_casci_1234pdms()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_casci_12rdms()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_cube_density()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_cube_orbitals()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_double_factorized_system()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_excitation_operators()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_lowdin_system()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_mulliken_pop()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_nevpt2_correction()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_orbital_coefficients()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_subsystem_driver()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_system()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.get_system_ao()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.make_actives_contiguous()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.mf_energy
    • ChemistryDriverPySCFEmbeddingROHF_UHF.mf_type
    • ChemistryDriverPySCFEmbeddingROHF_UHF.n_electron
    • ChemistryDriverPySCFEmbeddingROHF_UHF.n_orb
    • ChemistryDriverPySCFEmbeddingROHF_UHF.print_json_report()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.run_casci()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.run_ccsd()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.run_hf()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.run_mp2()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.set_checkfile()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.set_diis_space_dimension()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.set_init_orbitals()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.set_level_shift()
    • ChemistryDriverPySCFEmbeddingROHF_UHF.set_max_scf_cycles()
  • ChemistryDriverPySCFGammaRHF
    • ChemistryDriverPySCFGammaRHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFGammaRHF.compute_one_electron_operator()
    • ChemistryDriverPySCFGammaRHF.extract_point_group_information()
    • ChemistryDriverPySCFGammaRHF.from_mf()
    • ChemistryDriverPySCFGammaRHF.frozen
    • ChemistryDriverPySCFGammaRHF.generate_report()
    • ChemistryDriverPySCFGammaRHF.get_ac0_correction()
    • ChemistryDriverPySCFGammaRHF.get_casci_1234pdms()
    • ChemistryDriverPySCFGammaRHF.get_casci_12rdms()
    • ChemistryDriverPySCFGammaRHF.get_cube_density()
    • ChemistryDriverPySCFGammaRHF.get_cube_orbitals()
    • ChemistryDriverPySCFGammaRHF.get_double_factorized_system()
    • ChemistryDriverPySCFGammaRHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFGammaRHF.get_excitation_operators()
    • ChemistryDriverPySCFGammaRHF.get_lowdin_system()
    • ChemistryDriverPySCFGammaRHF.get_madelung_constant()
    • ChemistryDriverPySCFGammaRHF.get_mulliken_pop()
    • ChemistryDriverPySCFGammaRHF.get_nevpt2_correction()
    • ChemistryDriverPySCFGammaRHF.get_orbital_coefficients()
    • ChemistryDriverPySCFGammaRHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFGammaRHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFGammaRHF.get_subsystem_driver()
    • ChemistryDriverPySCFGammaRHF.get_system()
    • ChemistryDriverPySCFGammaRHF.get_system_ao()
    • ChemistryDriverPySCFGammaRHF.make_actives_contiguous()
    • ChemistryDriverPySCFGammaRHF.mf_energy
    • ChemistryDriverPySCFGammaRHF.mf_type
    • ChemistryDriverPySCFGammaRHF.n_electron
    • ChemistryDriverPySCFGammaRHF.n_orb
    • ChemistryDriverPySCFGammaRHF.print_json_report()
    • ChemistryDriverPySCFGammaRHF.run_casci()
    • ChemistryDriverPySCFGammaRHF.run_ccsd()
    • ChemistryDriverPySCFGammaRHF.run_hf()
    • ChemistryDriverPySCFGammaRHF.run_mp2()
    • ChemistryDriverPySCFGammaRHF.set_checkfile()
    • ChemistryDriverPySCFGammaRHF.set_diis_space_dimension()
    • ChemistryDriverPySCFGammaRHF.set_init_orbitals()
    • ChemistryDriverPySCFGammaRHF.set_level_shift()
    • ChemistryDriverPySCFGammaRHF.set_max_scf_cycles()
  • ChemistryDriverPySCFGammaROHF
    • ChemistryDriverPySCFGammaROHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFGammaROHF.compute_one_electron_operator()
    • ChemistryDriverPySCFGammaROHF.extract_point_group_information()
    • ChemistryDriverPySCFGammaROHF.from_mf()
    • ChemistryDriverPySCFGammaROHF.frozen
    • ChemistryDriverPySCFGammaROHF.generate_report()
    • ChemistryDriverPySCFGammaROHF.get_ac0_correction()
    • ChemistryDriverPySCFGammaROHF.get_casci_1234pdms()
    • ChemistryDriverPySCFGammaROHF.get_casci_12rdms()
    • ChemistryDriverPySCFGammaROHF.get_cube_density()
    • ChemistryDriverPySCFGammaROHF.get_cube_orbitals()
    • ChemistryDriverPySCFGammaROHF.get_double_factorized_system()
    • ChemistryDriverPySCFGammaROHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFGammaROHF.get_excitation_operators()
    • ChemistryDriverPySCFGammaROHF.get_lowdin_system()
    • ChemistryDriverPySCFGammaROHF.get_madelung_constant()
    • ChemistryDriverPySCFGammaROHF.get_mulliken_pop()
    • ChemistryDriverPySCFGammaROHF.get_nevpt2_correction()
    • ChemistryDriverPySCFGammaROHF.get_orbital_coefficients()
    • ChemistryDriverPySCFGammaROHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFGammaROHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFGammaROHF.get_subsystem_driver()
    • ChemistryDriverPySCFGammaROHF.get_system()
    • ChemistryDriverPySCFGammaROHF.get_system_ao()
    • ChemistryDriverPySCFGammaROHF.make_actives_contiguous()
    • ChemistryDriverPySCFGammaROHF.mf_energy
    • ChemistryDriverPySCFGammaROHF.mf_type
    • ChemistryDriverPySCFGammaROHF.n_electron
    • ChemistryDriverPySCFGammaROHF.n_orb
    • ChemistryDriverPySCFGammaROHF.print_json_report()
    • ChemistryDriverPySCFGammaROHF.run_casci()
    • ChemistryDriverPySCFGammaROHF.run_ccsd()
    • ChemistryDriverPySCFGammaROHF.run_hf()
    • ChemistryDriverPySCFGammaROHF.run_mp2()
    • ChemistryDriverPySCFGammaROHF.set_checkfile()
    • ChemistryDriverPySCFGammaROHF.set_diis_space_dimension()
    • ChemistryDriverPySCFGammaROHF.set_init_orbitals()
    • ChemistryDriverPySCFGammaROHF.set_level_shift()
    • ChemistryDriverPySCFGammaROHF.set_max_scf_cycles()
  • ChemistryDriverPySCFIntegrals
    • ChemistryDriverPySCFIntegrals.from_integral_operator()
    • ChemistryDriverPySCFIntegrals.frozen
    • ChemistryDriverPySCFIntegrals.generate_report()
    • ChemistryDriverPySCFIntegrals.get_ac0_correction()
    • ChemistryDriverPySCFIntegrals.get_casci_1234pdms()
    • ChemistryDriverPySCFIntegrals.get_casci_12rdms()
    • ChemistryDriverPySCFIntegrals.get_double_factorized_system()
    • ChemistryDriverPySCFIntegrals.get_excitation_amplitudes()
    • ChemistryDriverPySCFIntegrals.get_excitation_operators()
    • ChemistryDriverPySCFIntegrals.get_lowdin_system()
    • ChemistryDriverPySCFIntegrals.get_nevpt2_correction()
    • ChemistryDriverPySCFIntegrals.get_one_body_rdm()
    • ChemistryDriverPySCFIntegrals.get_orbital_coefficients()
    • ChemistryDriverPySCFIntegrals.get_rdm1_ccsd()
    • ChemistryDriverPySCFIntegrals.get_rdm2_ccsd()
    • ChemistryDriverPySCFIntegrals.get_subsystem_driver()
    • ChemistryDriverPySCFIntegrals.get_system()
    • ChemistryDriverPySCFIntegrals.get_system_ao()
    • ChemistryDriverPySCFIntegrals.make_actives_contiguous()
    • ChemistryDriverPySCFIntegrals.mf_energy
    • ChemistryDriverPySCFIntegrals.mf_type
    • ChemistryDriverPySCFIntegrals.mo_coeff
    • ChemistryDriverPySCFIntegrals.n_electron
    • ChemistryDriverPySCFIntegrals.n_orb
    • ChemistryDriverPySCFIntegrals.print_json_report()
    • ChemistryDriverPySCFIntegrals.run_casci()
    • ChemistryDriverPySCFIntegrals.run_ccsd()
    • ChemistryDriverPySCFIntegrals.run_hf()
    • ChemistryDriverPySCFIntegrals.run_mp2()
    • ChemistryDriverPySCFIntegrals.set_checkfile()
    • ChemistryDriverPySCFIntegrals.set_diis_space_dimension()
    • ChemistryDriverPySCFIntegrals.set_init_orbitals()
    • ChemistryDriverPySCFIntegrals.set_level_shift()
    • ChemistryDriverPySCFIntegrals.set_max_scf_cycles()
  • ChemistryDriverPySCFMolecularRHF
    • ChemistryDriverPySCFMolecularRHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFMolecularRHF.compute_one_electron_operator()
    • ChemistryDriverPySCFMolecularRHF.extract_point_group_information()
    • ChemistryDriverPySCFMolecularRHF.from_mf()
    • ChemistryDriverPySCFMolecularRHF.frozen
    • ChemistryDriverPySCFMolecularRHF.generate_report()
    • ChemistryDriverPySCFMolecularRHF.get_ac0_correction()
    • ChemistryDriverPySCFMolecularRHF.get_casci_1234pdms()
    • ChemistryDriverPySCFMolecularRHF.get_casci_12rdms()
    • ChemistryDriverPySCFMolecularRHF.get_cube_density()
    • ChemistryDriverPySCFMolecularRHF.get_cube_orbitals()
    • ChemistryDriverPySCFMolecularRHF.get_double_factorized_system()
    • ChemistryDriverPySCFMolecularRHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFMolecularRHF.get_excitation_operators()
    • ChemistryDriverPySCFMolecularRHF.get_lowdin_system()
    • ChemistryDriverPySCFMolecularRHF.get_mulliken_pop()
    • ChemistryDriverPySCFMolecularRHF.get_nevpt2_correction()
    • ChemistryDriverPySCFMolecularRHF.get_orbital_coefficients()
    • ChemistryDriverPySCFMolecularRHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFMolecularRHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFMolecularRHF.get_subsystem_driver()
    • ChemistryDriverPySCFMolecularRHF.get_system()
    • ChemistryDriverPySCFMolecularRHF.get_system_ao()
    • ChemistryDriverPySCFMolecularRHF.make_actives_contiguous()
    • ChemistryDriverPySCFMolecularRHF.mf_energy
    • ChemistryDriverPySCFMolecularRHF.mf_type
    • ChemistryDriverPySCFMolecularRHF.n_electron
    • ChemistryDriverPySCFMolecularRHF.n_orb
    • ChemistryDriverPySCFMolecularRHF.print_json_report()
    • ChemistryDriverPySCFMolecularRHF.run_casci()
    • ChemistryDriverPySCFMolecularRHF.run_ccsd()
    • ChemistryDriverPySCFMolecularRHF.run_hf()
    • ChemistryDriverPySCFMolecularRHF.run_mp2()
    • ChemistryDriverPySCFMolecularRHF.set_checkfile()
    • ChemistryDriverPySCFMolecularRHF.set_diis_space_dimension()
    • ChemistryDriverPySCFMolecularRHF.set_init_orbitals()
    • ChemistryDriverPySCFMolecularRHF.set_level_shift()
    • ChemistryDriverPySCFMolecularRHF.set_max_scf_cycles()
  • ChemistryDriverPySCFMolecularRHFQMMMCOSMO
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.build_mm_charges()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.compute_nuclear_dipole()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.compute_one_electron_operator()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.extract_point_group_information()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.from_mf()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.frozen
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.generate_report()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_ac0_correction()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_casci_1234pdms()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_casci_12rdms()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_cube_density()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_cube_orbitals()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_double_factorized_system()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_excitation_amplitudes()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_excitation_operators()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_lowdin_system()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_mm_coulomb()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_mulliken_pop()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_nevpt2_correction()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_orbital_coefficients()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_rdm1_ccsd()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_rdm2_ccsd()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_subsystem_driver()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_system()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.get_system_ao()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.make_actives_contiguous()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.mf_energy
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.mf_type
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.n_electron
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.n_orb
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.print_json_report()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.run_casci()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.run_ccsd()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.run_hf()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.run_mp2()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.set_checkfile()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.set_diis_space_dimension()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.set_init_orbitals()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.set_level_shift()
    • ChemistryDriverPySCFMolecularRHFQMMMCOSMO.set_max_scf_cycles()
  • ChemistryDriverPySCFMolecularROHF
    • ChemistryDriverPySCFMolecularROHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFMolecularROHF.compute_one_electron_operator()
    • ChemistryDriverPySCFMolecularROHF.extract_point_group_information()
    • ChemistryDriverPySCFMolecularROHF.from_mf()
    • ChemistryDriverPySCFMolecularROHF.frozen
    • ChemistryDriverPySCFMolecularROHF.generate_report()
    • ChemistryDriverPySCFMolecularROHF.get_ac0_correction()
    • ChemistryDriverPySCFMolecularROHF.get_casci_1234pdms()
    • ChemistryDriverPySCFMolecularROHF.get_casci_12rdms()
    • ChemistryDriverPySCFMolecularROHF.get_cube_density()
    • ChemistryDriverPySCFMolecularROHF.get_cube_orbitals()
    • ChemistryDriverPySCFMolecularROHF.get_double_factorized_system()
    • ChemistryDriverPySCFMolecularROHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFMolecularROHF.get_excitation_operators()
    • ChemistryDriverPySCFMolecularROHF.get_lowdin_system()
    • ChemistryDriverPySCFMolecularROHF.get_mulliken_pop()
    • ChemistryDriverPySCFMolecularROHF.get_nevpt2_correction()
    • ChemistryDriverPySCFMolecularROHF.get_orbital_coefficients()
    • ChemistryDriverPySCFMolecularROHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFMolecularROHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFMolecularROHF.get_subsystem_driver()
    • ChemistryDriverPySCFMolecularROHF.get_system()
    • ChemistryDriverPySCFMolecularROHF.get_system_ao()
    • ChemistryDriverPySCFMolecularROHF.make_actives_contiguous()
    • ChemistryDriverPySCFMolecularROHF.mf_energy
    • ChemistryDriverPySCFMolecularROHF.mf_type
    • ChemistryDriverPySCFMolecularROHF.n_electron
    • ChemistryDriverPySCFMolecularROHF.n_orb
    • ChemistryDriverPySCFMolecularROHF.print_json_report()
    • ChemistryDriverPySCFMolecularROHF.run_casci()
    • ChemistryDriverPySCFMolecularROHF.run_ccsd()
    • ChemistryDriverPySCFMolecularROHF.run_hf()
    • ChemistryDriverPySCFMolecularROHF.run_mp2()
    • ChemistryDriverPySCFMolecularROHF.set_checkfile()
    • ChemistryDriverPySCFMolecularROHF.set_diis_space_dimension()
    • ChemistryDriverPySCFMolecularROHF.set_init_orbitals()
    • ChemistryDriverPySCFMolecularROHF.set_level_shift()
    • ChemistryDriverPySCFMolecularROHF.set_max_scf_cycles()
  • ChemistryDriverPySCFMolecularROHFQMMMCOSMO
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.build_mm_charges()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.compute_nuclear_dipole()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.compute_one_electron_operator()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.extract_point_group_information()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.from_mf()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.frozen
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.generate_report()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_ac0_correction()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_casci_1234pdms()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_casci_12rdms()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_cube_density()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_cube_orbitals()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_double_factorized_system()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_excitation_amplitudes()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_excitation_operators()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_lowdin_system()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_mm_coulomb()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_mulliken_pop()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_nevpt2_correction()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_orbital_coefficients()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_rdm1_ccsd()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_rdm2_ccsd()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_subsystem_driver()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_system()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.get_system_ao()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.make_actives_contiguous()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.mf_energy
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.mf_type
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.n_electron
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.n_orb
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.print_json_report()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.run_casci()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.run_ccsd()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.run_hf()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.run_mp2()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.set_checkfile()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.set_diis_space_dimension()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.set_init_orbitals()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.set_level_shift()
    • ChemistryDriverPySCFMolecularROHFQMMMCOSMO.set_max_scf_cycles()
  • ChemistryDriverPySCFMolecularUHF
    • ChemistryDriverPySCFMolecularUHF.compute_nuclear_dipole()
    • ChemistryDriverPySCFMolecularUHF.compute_one_electron_operator()
    • ChemistryDriverPySCFMolecularUHF.extract_point_group_information()
    • ChemistryDriverPySCFMolecularUHF.from_mf()
    • ChemistryDriverPySCFMolecularUHF.frozen
    • ChemistryDriverPySCFMolecularUHF.generate_report()
    • ChemistryDriverPySCFMolecularUHF.get_ac0_correction()
    • ChemistryDriverPySCFMolecularUHF.get_casci_1234pdms()
    • ChemistryDriverPySCFMolecularUHF.get_casci_12rdms()
    • ChemistryDriverPySCFMolecularUHF.get_cube_density()
    • ChemistryDriverPySCFMolecularUHF.get_cube_orbitals()
    • ChemistryDriverPySCFMolecularUHF.get_double_factorized_system()
    • ChemistryDriverPySCFMolecularUHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFMolecularUHF.get_excitation_operators()
    • ChemistryDriverPySCFMolecularUHF.get_lowdin_system()
    • ChemistryDriverPySCFMolecularUHF.get_mulliken_pop()
    • ChemistryDriverPySCFMolecularUHF.get_nevpt2_correction()
    • ChemistryDriverPySCFMolecularUHF.get_orbital_coefficients()
    • ChemistryDriverPySCFMolecularUHF.get_rdm1_ccsd()
    • ChemistryDriverPySCFMolecularUHF.get_rdm2_ccsd()
    • ChemistryDriverPySCFMolecularUHF.get_subsystem_driver()
    • ChemistryDriverPySCFMolecularUHF.get_system()
    • ChemistryDriverPySCFMolecularUHF.get_system_ao()
    • ChemistryDriverPySCFMolecularUHF.make_actives_contiguous()
    • ChemistryDriverPySCFMolecularUHF.mf_energy
    • ChemistryDriverPySCFMolecularUHF.mf_type
    • ChemistryDriverPySCFMolecularUHF.n_electron
    • ChemistryDriverPySCFMolecularUHF.n_orb
    • ChemistryDriverPySCFMolecularUHF.print_json_report()
    • ChemistryDriverPySCFMolecularUHF.run_casci()
    • ChemistryDriverPySCFMolecularUHF.run_ccsd()
    • ChemistryDriverPySCFMolecularUHF.run_hf()
    • ChemistryDriverPySCFMolecularUHF.run_mp2()
    • ChemistryDriverPySCFMolecularUHF.set_checkfile()
    • ChemistryDriverPySCFMolecularUHF.set_diis_space_dimension()
    • ChemistryDriverPySCFMolecularUHF.set_init_orbitals()
    • ChemistryDriverPySCFMolecularUHF.set_level_shift()
    • ChemistryDriverPySCFMolecularUHF.set_max_scf_cycles()
  • ChemistryDriverPySCFMolecularUHFQMMMCOSMO
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.build_mm_charges()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.compute_nuclear_dipole()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.compute_one_electron_operator()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.extract_point_group_information()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.from_mf()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.frozen
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.generate_report()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_ac0_correction()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_casci_1234pdms()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_casci_12rdms()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_cube_density()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_cube_orbitals()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_double_factorized_system()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_excitation_amplitudes()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_excitation_operators()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_lowdin_system()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_mm_coulomb()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_mulliken_pop()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_nevpt2_correction()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_orbital_coefficients()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_rdm1_ccsd()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_rdm2_ccsd()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_subsystem_driver()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_system()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.get_system_ao()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.make_actives_contiguous()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.mf_energy
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.mf_type
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.n_electron
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.n_orb
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.print_json_report()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.run_casci()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.run_ccsd()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.run_hf()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.run_mp2()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.set_checkfile()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.set_diis_space_dimension()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.set_init_orbitals()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.set_level_shift()
    • ChemistryDriverPySCFMolecularUHFQMMMCOSMO.set_max_scf_cycles()
  • ChemistryDriverPySCFMomentumRHF
    • ChemistryDriverPySCFMomentumRHF.from_mf()
    • ChemistryDriverPySCFMomentumRHF.frozen
    • ChemistryDriverPySCFMomentumRHF.generate_report()
    • ChemistryDriverPySCFMomentumRHF.get_casci_1234pdms()
    • ChemistryDriverPySCFMomentumRHF.get_casci_12rdms()
    • ChemistryDriverPySCFMomentumRHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFMomentumRHF.get_excitation_operators()
    • ChemistryDriverPySCFMomentumRHF.get_madelung_constant()
    • ChemistryDriverPySCFMomentumRHF.get_system()
    • ChemistryDriverPySCFMomentumRHF.mf_energy
    • ChemistryDriverPySCFMomentumRHF.mf_type
    • ChemistryDriverPySCFMomentumRHF.n_electron
    • ChemistryDriverPySCFMomentumRHF.n_kp
    • ChemistryDriverPySCFMomentumRHF.n_orb
    • ChemistryDriverPySCFMomentumRHF.print_json_report()
    • ChemistryDriverPySCFMomentumRHF.run_casci()
    • ChemistryDriverPySCFMomentumRHF.run_ccsd()
    • ChemistryDriverPySCFMomentumRHF.run_hf()
    • ChemistryDriverPySCFMomentumRHF.run_mp2()
    • ChemistryDriverPySCFMomentumRHF.set_init_orbitals()
  • ChemistryDriverPySCFMomentumROHF
    • ChemistryDriverPySCFMomentumROHF.from_mf()
    • ChemistryDriverPySCFMomentumROHF.frozen
    • ChemistryDriverPySCFMomentumROHF.generate_report()
    • ChemistryDriverPySCFMomentumROHF.get_casci_1234pdms()
    • ChemistryDriverPySCFMomentumROHF.get_casci_12rdms()
    • ChemistryDriverPySCFMomentumROHF.get_excitation_amplitudes()
    • ChemistryDriverPySCFMomentumROHF.get_excitation_operators()
    • ChemistryDriverPySCFMomentumROHF.get_madelung_constant()
    • ChemistryDriverPySCFMomentumROHF.get_system()
    • ChemistryDriverPySCFMomentumROHF.mf_energy
    • ChemistryDriverPySCFMomentumROHF.mf_type
    • ChemistryDriverPySCFMomentumROHF.n_electron
    • ChemistryDriverPySCFMomentumROHF.n_kp
    • ChemistryDriverPySCFMomentumROHF.n_orb
    • ChemistryDriverPySCFMomentumROHF.print_json_report()
    • ChemistryDriverPySCFMomentumROHF.run_casci()
    • ChemistryDriverPySCFMomentumROHF.run_ccsd()
    • ChemistryDriverPySCFMomentumROHF.run_hf()
    • ChemistryDriverPySCFMomentumROHF.run_mp2()
    • ChemistryDriverPySCFMomentumROHF.set_init_orbitals()
  • DMETRHFFragmentPySCFActive
    • DMETRHFFragmentPySCFActive.construct_fragment_energy_operator()
    • DMETRHFFragmentPySCFActive.solve()
    • DMETRHFFragmentPySCFActive.solve_active()
  • DMETRHFFragmentPySCFCCSD
    • DMETRHFFragmentPySCFCCSD.compute_fragment_energy()
    • DMETRHFFragmentPySCFCCSD.solve()
  • DMETRHFFragmentPySCFFCI
    • DMETRHFFragmentPySCFFCI.compute_fragment_energy()
    • DMETRHFFragmentPySCFFCI.solve()
  • DMETRHFFragmentPySCFMP2
    • DMETRHFFragmentPySCFMP2.compute_fragment_energy()
    • DMETRHFFragmentPySCFMP2.solve()
  • DMETRHFFragmentPySCFRHF
    • DMETRHFFragmentPySCFRHF.compute_fragment_energy()
    • DMETRHFFragmentPySCFRHF.solve()
  • FromActiveOrbitals
  • FromActiveSpace
  • FrozenCore
  • ImpurityDMETROHFFragmentPySCFActive
    • ImpurityDMETROHFFragmentPySCFActive.solve()
    • ImpurityDMETROHFFragmentPySCFActive.solve_active()
  • ImpurityDMETROHFFragmentPySCFCCSD
    • ImpurityDMETROHFFragmentPySCFCCSD.solve()
  • ImpurityDMETROHFFragmentPySCFFCI
    • ImpurityDMETROHFFragmentPySCFFCI.solve()
  • ImpurityDMETROHFFragmentPySCFMP2
    • ImpurityDMETROHFFragmentPySCFMP2.solve()
  • ImpurityDMETROHFFragmentPySCFROHF
    • ImpurityDMETROHFFragmentPySCFROHF.solve()
  • PySCFChemistryRestrictedIntegralOperator
    • PySCFChemistryRestrictedIntegralOperator.TOLERANCE
    • PySCFChemistryRestrictedIntegralOperator.approx_equal()
    • PySCFChemistryRestrictedIntegralOperator.copy()
    • PySCFChemistryRestrictedIntegralOperator.df()
    • PySCFChemistryRestrictedIntegralOperator.double_factorize()
    • PySCFChemistryRestrictedIntegralOperator.effective_potential()
    • PySCFChemistryRestrictedIntegralOperator.effective_potential_spin()
    • PySCFChemistryRestrictedIntegralOperator.energy()
    • PySCFChemistryRestrictedIntegralOperator.energy_electron_mean_field()
    • PySCFChemistryRestrictedIntegralOperator.is_openshell()
    • PySCFChemistryRestrictedIntegralOperator.items()
    • PySCFChemistryRestrictedIntegralOperator.load_h5()
    • PySCFChemistryRestrictedIntegralOperator.print_table()
    • PySCFChemistryRestrictedIntegralOperator.qubit_encode()
    • PySCFChemistryRestrictedIntegralOperator.rotate()
    • PySCFChemistryRestrictedIntegralOperator.run_rhf()
    • PySCFChemistryRestrictedIntegralOperator.save_h5()
    • PySCFChemistryRestrictedIntegralOperator.to_ChemistryRestrictedIntegralOperator()
    • PySCFChemistryRestrictedIntegralOperator.to_FermionOperator()
  • PySCFChemistryUnrestrictedIntegralOperator
    • PySCFChemistryUnrestrictedIntegralOperator.TOLERANCE
    • PySCFChemistryUnrestrictedIntegralOperator.approx_equal()
    • PySCFChemistryUnrestrictedIntegralOperator.copy()
    • PySCFChemistryUnrestrictedIntegralOperator.df()
    • PySCFChemistryUnrestrictedIntegralOperator.double_factorize()
    • PySCFChemistryUnrestrictedIntegralOperator.effective_potential()
    • PySCFChemistryUnrestrictedIntegralOperator.energy()
    • PySCFChemistryUnrestrictedIntegralOperator.energy_electron_mean_field()
    • PySCFChemistryUnrestrictedIntegralOperator.items()
    • PySCFChemistryUnrestrictedIntegralOperator.load_h5()
    • PySCFChemistryUnrestrictedIntegralOperator.print_table()
    • PySCFChemistryUnrestrictedIntegralOperator.qubit_encode()
    • PySCFChemistryUnrestrictedIntegralOperator.rotate()
    • PySCFChemistryUnrestrictedIntegralOperator.run_uhf()
    • PySCFChemistryUnrestrictedIntegralOperator.save_h5()
    • PySCFChemistryUnrestrictedIntegralOperator.to_ChemistryUnrestrictedIntegralOperator()
    • PySCFChemistryUnrestrictedIntegralOperator.to_FermionOperator()
  • get_correlation_potential_pattern()
  • get_cube_density()
  • get_cube_orbitals()
  • get_fragment_orbital_masks()
  • get_fragment_orbitals()
  • inquanto.extensions.pyscf.fmo
    • FMO
      • FMO.ao_mask_2_atom_mask()
      • FMO.atom_mask_2_ao_mask()
      • FMO.energy()
      • FMO.run()
    • FMOFragment
      • FMOFragment.compose_fragments()
      • FMOFragment.solve()
      • FMOFragment.solve_final()
    • FMOFragmentPySCFActive
      • FMOFragmentPySCFActive.compose_fragments()
      • FMOFragmentPySCFActive.solve()
      • FMOFragmentPySCFActive.solve_final()
      • FMOFragmentPySCFActive.solve_final_active()
    • FMOFragmentPySCFCCSD
      • FMOFragmentPySCFCCSD.compose_fragments()
      • FMOFragmentPySCFCCSD.solve()
      • FMOFragmentPySCFCCSD.solve_final()
    • FMOFragmentPySCFMP2
      • FMOFragmentPySCFMP2.compose_fragments()
      • FMOFragmentPySCFMP2.solve()
      • FMOFragmentPySCFMP2.solve_final()
    • FMOFragmentPySCFRHF
      • FMOFragmentPySCFRHF.compose_fragments()
      • FMOFragmentPySCFRHF.solve()
      • FMOFragmentPySCFRHF.solve_final()
• InQuanto-NGLView
  • VisualizerNGL
    • VisualizerNGL.visualize_fragmentation()
    • VisualizerNGL.visualize_molecule()
    • VisualizerNGL.visualize_orbitals()
    • VisualizerNGL.visualize_unit_cell()
• InQuanto-Phayes
  • AlgorithmBayesianQPE
    • AlgorithmBayesianQPE.build()
    • AlgorithmBayesianQPE.final_pdf()
    • AlgorithmBayesianQPE.final_value()
    • AlgorithmBayesianQPE.has_updated
    • AlgorithmBayesianQPE.join()
    • AlgorithmBayesianQPE.phayes_state
    • AlgorithmBayesianQPE.run()
    • AlgorithmBayesianQPE.run_async()
• InQuanto-cuTensorNet
  • CuTensorNetProtocol
    • CuTensorNetProtocol.get_evaluator()
    • CuTensorNetProtocol.get_runner()