Index A | B | C | D | E | F | G | H | I | J | L | M | N | O | P | R | S | T | U | V | W | X | Z A a_1rdm() (forte2._forte2.CISigmaBuilder method) a_1rdm_debug() (forte2._forte2.CISigmaBuilder method) A_core_orbitals (forte2.state.mo_space.EmbeddingMOSpace attribute) A_virtual_orbitals (forte2.state.mo_space.EmbeddingMOSpace attribute) aa_2rdm() (forte2._forte2.CISigmaBuilder method) aa_2rdm_debug() (forte2._forte2.CISigmaBuilder method) aaa_3rdm() (forte2._forte2.CISigmaBuilder method) aaa_3rdm_debug() (forte2._forte2.CISigmaBuilder method) aaaa_4rdm_debug() (forte2._forte2.CISigmaBuilder method) aaab_4rdm_debug() (forte2._forte2.CISigmaBuilder method) aab_3rdm() (forte2._forte2.CISigmaBuilder method) aab_3rdm_debug() (forte2._forte2.CISigmaBuilder method) aabb_4rdm_debug() (forte2._forte2.CISigmaBuilder method) ab_2rdm() (forte2._forte2.CISigmaBuilder method) ab_2rdm_debug() (forte2._forte2.CISigmaBuilder method) abb_3rdm() (forte2._forte2.CISigmaBuilder method) abb_3rdm_debug() (forte2._forte2.CISigmaBuilder method) abbb_4rdm_debug() (forte2._forte2.CISigmaBuilder method) active_frozen_orbitals (forte2.mcopt.mc_optimizer.MCOptimizer attribute) active_orbitals (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.state.mo_space.EmbeddingMOSpace attribute) (forte2.state.mo_space.MOSpace attribute) ActiveSpaceSolver (class in forte2.base_classes.active_space_solver) add() (forte2._forte2.SparseOperator method) (forte2._forte2.SparseOperatorList method) (forte2._forte2.SparseState method) add_guesses() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) add_h_diag() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) add_project_out() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) add_rows_and_orthonormalize() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) add_sigma_builder() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) add_term() (forte2._forte2.SparseOperatorList method) adjoint() (forte2._forte2.SparseOperator method) (forte2._forte2.SQOperatorString method) alfa_address (forte2._forte2.CIStrings property) alpha (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) alpha_beta_mix (forte2.scf.ghf.GHF attribute) alpha_beta_mix() (in module forte2.scf.scf_utils) AM_LABELS (in module forte2.system.basis_utils) ANGSTROM_TO_BOHR (in module forte2.data.atom_data) ann() (forte2._forte2.SQOperatorString method) anticommute (forte2._forte2.CommutatorType attribute) antisymmetrize (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) apply() (forte2._forte2.SparseState method) apply_antiherm() (forte2._forte2.SparseExp method) (forte2._forte2.SparseFactExp method) (forte2._forte2.SparseState method) (in module forte2._forte2) apply_antiherm_deriv() (forte2._forte2.SparseFactExp method) apply_number_projector() (in module forte2._forte2) apply_op() (forte2._forte2.SparseExp method) (forte2._forte2.SparseFactExp method) (in module forte2._forte2) apply_to_state() (forte2._forte2.SparseOperator method) (forte2._forte2.SparseOperatorList method) approx (in module forte2.helpers.comparisons) approx_loose (in module forte2.helpers.comparisons) approx_vtight (in module forte2.helpers.comparisons) ASET (class in forte2.orbitals.aset) ATOM_DATA (in module forte2.data.atom_data) ATOM_SYMBOL_TO_Z (in module forte2.data.atom_data) atoms (forte2.system.geom_utils.GeometryHelper attribute) (forte2.system.system.System attribute) auxiliary_basis_set (forte2.system.system.System attribute) auxiliary_basis_set_corr (forte2.system.system.System attribute) AVAS (class in forte2.orbitals.avas) avg_build_time() (forte2._forte2.CISigmaBuilder method) B b (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) b_1rdm() (forte2._forte2.CISigmaBuilder method) B_core_orbitals (forte2.state.mo_space.EmbeddingMOSpace attribute) B_virtual_orbitals (forte2.state.mo_space.EmbeddingMOSpace attribute) basis (forte2.system.basis_utils.BasisInfo attribute) basis_per_root (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) basis_set (forte2.system.system.System attribute) basis_size (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) BasisInfo (class in forte2.system.basis_utils) bb_2rdm() (forte2._forte2.CISigmaBuilder method) bbb_3rdm() (forte2._forte2.CISigmaBuilder method) block_diag_2x2() (in module forte2.helpers.matrix_functions) BOHR_TO_ANGSTROM (in module forte2.data.atom_data) break_complex_conjugation_symmetry() (in module forte2.scf.scf_utils) break_complex_symmetry (forte2.scf.ghf.GHF attribute) BSE_AVAILABLE (in module forte2.system.build_basis) build_basis() (in module forte2.system.build_basis) build_fock() (forte2.jkbuilder.mointegrals.SRRestrictedMOIntegrals method) build_J() (forte2.jkbuilder.jkbuilder.FockBuilder method) build_JK() (forte2.jkbuilder.jkbuilder.FockBuilder method) build_JK_generalized() (forte2.jkbuilder.jkbuilder.FockBuilder method) build_K() (forte2.jkbuilder.jkbuilder.FockBuilder method) C C (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) C0 (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) c1 (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) c2 (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) C_iao (forte2.orbitals.iao.IAO attribute) C_ibo (forte2.orbitals.iao.IBO attribute) C_occ (forte2.orbitals.iao.IAO attribute) Cact (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) canonical_orth() (in module forte2.helpers.matrix_functions) Ccore (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) Cgen (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) CHARACTER_TABLE (in module forte2.symmetry.sym_utils) charge (forte2.scf.scf_base.SCFBase attribute) (forte2.state.state.State attribute) charges (forte2.symmetry.pg_sym_detect.PGSymmetryDetector attribute) cholesky_tei (forte2.system.system.System attribute) cholesky_tol (forte2.system.system.System attribute) cholesky_wrapper() (in module forte2.helpers.matrix_functions) CI (class in forte2.ci.ci) ci_algorithm (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) ci_basis_per_root (forte2.mcopt.mc_optimizer.MCOptimizer attribute) ci_builder_memory (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) ci_collapse_per_root (forte2.mcopt.mc_optimizer.MCOptimizer attribute) ci_econv (forte2.mcopt.mc_optimizer.MCOptimizer attribute) ci_energy_shift (forte2.mcopt.mc_optimizer.MCOptimizer attribute) ci_guess_per_root (forte2.mcopt.mc_optimizer.MCOptimizer attribute) ci_maxiter (forte2.mcopt.mc_optimizer.MCOptimizer attribute) ci_ndets_per_guess (forte2.mcopt.mc_optimizer.MCOptimizer attribute) ci_rconv (forte2.mcopt.mc_optimizer.MCOptimizer attribute) CISigmaBuilder (class in forte2._forte2) CISolver (class in forte2.ci.ci) CISpinAdapter (class in forte2._forte2) CIStrings (class in forte2._forte2) clebsh_gordan_spin_half() (in module forte2.symmetry.sph_harm_utils) coefficient() (forte2._forte2.SparseOperator method) coefficients() (forte2._forte2.SparseOperatorList method) collapse_per_root (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) collapse_size (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) com_atomic_positions (forte2.symmetry.pg_sym_detect.PGSymmetryDetector attribute) commutator() (forte2._forte2.SparseOperator method) commutator_type() (in module forte2._forte2) CommutatorType (class in forte2._forte2) commute (forte2._forte2.CommutatorType attribute) compute_active_hessian (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) compute_average_energy() (forte2.ci.ci.CISolver method) (forte2.ci.ci.RelCISolver method) compute_natural_occupation_numbers() (forte2.ci.ci.CISolver method) (forte2.ci.ci.RelCISolver method) compute_orthonormal_transformation() (in module forte2.system.system) compute_transition_properties() (forte2.ci.ci.CISolver method) (forte2.ci.ci.RelCISolver method) Configuration (class in forte2._forte2) converged (forte2.helpers.lbfgs.LBFGS attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.scf.scf_base.SCFBase attribute) convert_coeff_spatial_to_spinor() (in module forte2.scf.scf_utils) copy() (forte2._forte2.SparseOperator method) copy_from_upstream() (forte2.base_classes.mixins.MOsMixin class method) (forte2.base_classes.mixins.MOSpaceMixin class method) (forte2.base_classes.mixins.SystemMixin class method) core_initial_guess() (in module forte2.scf.scf_utils) core_orbitals (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) (forte2.state.mo_space.MOSpace attribute) core_spinorbitals (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) COTTON_LABELS (in module forte2.symmetry.sym_utils) count() (forte2._forte2.Determinant method) (forte2._forte2.SQOperatorString method) count_a() (forte2._forte2.Determinant method) count_b() (forte2._forte2.Determinant method) count_docc() (forte2._forte2.Configuration method) count_socc() (forte2._forte2.Configuration method) cre() (forte2._forte2.SQOperatorString method) create_a() (forte2._forte2.Determinant method) create_b() (forte2._forte2.Determinant method) csf_C_to_det_C() (forte2._forte2.CISpinAdapter method) Cube (class in forte2.orbitals.cube) CUHF (class in forte2.scf.cuhf) cutoff (forte2.orbitals.aset.ASET attribute) (forte2.orbitals.avas.AVAS attribute) cutoff_method (forte2.orbitals.aset.ASET attribute) D DavidsonLiuSolver (class in forte2.helpers.davidsonliu) dconv (forte2.scf.scf_base.SCFBase attribute) DEBYE_ANGSTROM_TO_AU (in module forte2.data.atom_data) DEBYE_TO_AU (in module forte2.data.atom_data) destroy_a() (forte2._forte2.Determinant method) destroy_b() (forte2._forte2.Determinant method) det_C_to_csf_C() (forte2._forte2.CISpinAdapter method) Determinant (class in forte2._forte2) determinant() (forte2._forte2.CIStrings method) determinant_index() (forte2._forte2.CIStrings method) diagonalize (forte2.orbitals.avas.AVAS attribute) die_if_not_converged (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.ci.ci.CI attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.scf.scf_base.SCFBase attribute) DIIS (class in forte2.helpers.diis) diis_min (forte2.helpers.diis.DIIS attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.scf.scf_base.SCFBase attribute) diis_nvec (forte2.helpers.diis.DIIS attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.scf.scf_base.SCFBase attribute) diis_start (forte2.helpers.diis.DIIS attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.scf.scf_base.SCFBase attribute) do_active (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) do_diis (forte2.helpers.diis.DIIS attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.scf.scf_base.SCFBase attribute) do_frozen (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) do_test_rdms (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) do_transition_dipole (forte2.ci.ci.CI attribute) (forte2.ci.ci.RelCI attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) dtype (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) (forte2.helpers.lbfgs.LBFGS attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) E e_nuc (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) e_tol (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) econv (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.scf.scf_base.SCFBase attribute) EH_TO_EV (in module forte2.data.atom_data) EH_TO_WN (in module forte2.data.atom_data) eigh_gen() (in module forte2.helpers.matrix_functions) elements() (forte2._forte2.SparseState method) EmbeddingMOSpace (class in forte2.state.mo_space) energy() (forte2._forte2.RelSlaterRules method) (forte2._forte2.SlaterRules method) energy_csf() (forte2._forte2.CISigmaBuilder method) energy_shift (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) eps (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) epsilon (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) equivalent_under_operation() (in module forte2.symmetry.sym_utils) eri (forte2.system.system.ModelSystem attribute) eta (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) EV_TO_EH (in module forte2.data.atom_data) evals_threshold (forte2.orbitals.avas.AVAS attribute) evaluate() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) excitation_connection() (forte2._forte2.Determinant method) executed (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.orbitals.aset.ASET attribute) (forte2.orbitals.avas.AVAS attribute) (forte2.scf.scf_base.SCFBase attribute) F final_orbital (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.ci.ci.CI attribute) (forte2.ci.ci.RelCI attribute) find_c2_axes_through_atom() (forte2.symmetry.pg_sym_detect.PGSymmetryDetector method) find_c2_axes_through_midpoint() (forte2.symmetry.pg_sym_detect.PGSymmetryDetector method) first_run (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) fock_builder (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) FockBuilder (class in forte2.jkbuilder.jkbuilder) form_H_csf() (forte2._forte2.CISigmaBuilder method) form_Hdiag() (forte2._forte2.RelCISigmaBuilder method) form_Hdiag_csf() (forte2._forte2.CISigmaBuilder method) forte2 module forte2._forte2 module forte2.base_classes module forte2.base_classes.active_space_solver module forte2.base_classes.mixins module forte2.ci module forte2.ci.ci module forte2.ci.ci_utils module forte2.data module forte2.data.atom_data module forte2.helpers module forte2.helpers.comparisons module forte2.helpers.davidsonliu module forte2.helpers.diis module forte2.helpers.lbfgs module forte2.helpers.logger module forte2.helpers.matrix_functions module forte2.helpers.multiplicity_labels module forte2.jkbuilder module forte2.jkbuilder.jkbuilder module forte2.jkbuilder.mointegrals module forte2.mcopt module forte2.mcopt.mc_optimizer module forte2.mcopt.orbital_optimizer module forte2.orbitals module forte2.orbitals.aset module forte2.orbitals.avas module forte2.orbitals.cube module forte2.orbitals.extents module forte2.orbitals.iao module forte2.orbitals.semicanonicalizer module forte2.props module forte2.props.props module forte2.scf module forte2.scf.cuhf module forte2.scf.ghf module forte2.scf.rhf module forte2.scf.rohf module forte2.scf.scf_base module forte2.scf.scf_utils module forte2.scf.uhf module forte2.state module forte2.state.mo_space module forte2.state.state module forte2.symmetry module forte2.symmetry.mo_sym_detect module forte2.symmetry.pg_sym_detect module forte2.symmetry.sph_harm_utils module forte2.symmetry.sym_utils module forte2.system module forte2.system.basis_utils module forte2.system.build_basis module forte2.system.geom_utils module forte2.system.system module forte2.x2c module forte2.x2c.x2c module fragment (forte2.orbitals.aset.ASET attribute) freeze_inter_gas_rots (forte2.mcopt.mc_optimizer.MCOptimizer attribute) frozen (forte2.jkbuilder.mointegrals.SRRestrictedMOIntegrals attribute) frozen_core_orbitals (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.state.mo_space.EmbeddingMOSpace attribute) (forte2.state.mo_space.MOSpace attribute) frozen_virtual_orbitals (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.state.mo_space.EmbeddingMOSpace attribute) (forte2.state.mo_space.MOSpace attribute) G G (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) gas_alfa_occupations (forte2._forte2.CIStrings property) gas_beta_occupations (forte2._forte2.CIStrings property) gas_max (forte2.state.state.State attribute) gas_min (forte2.state.state.State attribute) gas_occupations (forte2._forte2.CIStrings property) gas_size (forte2._forte2.CIStrings property) gconv (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.orbitals.iao.IBO attribute) gen_excitation() (forte2._forte2.Determinant method) GeometryHelper (class in forte2.system.geom_utils) get_1e_property() (in module forte2.props.props) get_active_space_ints() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) get_algorithm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.RelCISigmaBuilder method) get_docc_vec() (forte2._forte2.Configuration method) get_eri_gaaa() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) (forte2.mcopt.orbital_optimizer.RelOrbOptimizer method) get_hcore_x2c() (in module forte2.x2c.x2c) get_log_level() (in module forte2._forte2) get_ms_string() (forte2.state.state.State static method) get_projection() (in module forte2._forte2) get_shell_label() (in module forte2.system.basis_utils) get_socc_vec() (forte2._forte2.Configuration method) get_spinor_label() (in module forte2.system.basis_utils) get_symmetry_ops() (in module forte2.symmetry.mo_sym_detect) get_top_determinants() (forte2.ci.ci.CISolver method) (forte2.ci.ci.RelCISolver method) get_verbosity_level() (in module forte2.helpers.logger) get_Xorth() (forte2.system.system.ModelSystem method) (forte2.system.system.System method) GHF (class in forte2.scf.ghf) givens_rotation() (in module forte2.helpers.matrix_functions) gradient() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) guess_mix (forte2.scf.cuhf.CUHF attribute) (forte2.scf.ghf.GHF attribute) (forte2.scf.uhf.UHF attribute) guess_mix() (in module forte2.scf.scf_utils) guess_per_root (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) guess_type (forte2.scf.scf_base.SCFBase attribute) H h_diag (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) Hamiltonian() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.RelCISigmaBuilder method) hcore (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.system.system.ModelSystem attribute) hess_diag() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) hilbert_space() (in module forte2._forte2) HubbardModel (class in forte2.system.system) I IAO (class in forte2.orbitals.iao) iao_partial_charge() (in module forte2.props.props) IBO (class in forte2.orbitals.iao) inertia_tensor (forte2.symmetry.pg_sym_detect.PGSymmetryDetector attribute) info (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) ints (forte2.jkbuilder.mointegrals.SRRestrictedMOIntegrals attribute) ints_hcore() (forte2.system.system.ModelSystem method) (forte2.system.system.System method) ints_overlap() (forte2.system.system.ModelSystem method) (forte2.system.system.System method) invsqrt_matrix() (in module forte2.helpers.matrix_functions) is_docc() (forte2._forte2.Configuration method) is_empt() (forte2._forte2.Configuration method) is_identity() (forte2._forte2.SQOperatorString method) is_nilpotent() (forte2._forte2.SQOperatorString method) is_socc() (forte2._forte2.Configuration method) items() (forte2._forte2.SparseState method) iter (forte2.helpers.lbfgs.LBFGS attribute) J j_adapt (forte2.orbitals.iao.IAO attribute) (forte2.scf.ghf.GHF attribute) L lam (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) lam_old (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) latex() (forte2._forte2.SparseOperator method) (forte2._forte2.SQOperatorString method) latex_compact() (forte2._forte2.SQOperatorString method) LBFGS (class in forte2.helpers.lbfgs) LBFGS_scipy (class in forte2.helpers.lbfgs) level_shift (forte2.scf.scf_base.SCFBase attribute) level_shift_thresh (forte2.scf.scf_base.SCFBase attribute) LIGHT_SPEED (in module forte2.x2c.x2c) line_search_condition (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) linear_dep_trigger (forte2.system.system.System attribute) local_sign() (in module forte2.symmetry.mo_sym_detect) log() (in module forte2.helpers.logger) log_debug() (in module forte2.helpers.logger) log_essential() (in module forte2.helpers.logger) log_info1() (in module forte2.helpers.logger) log_info2() (in module forte2.helpers.logger) log_level (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) (forte2.helpers.lbfgs.LBFGS attribute) log_warning() (in module forte2.helpers.logger) LoggerConfig (class in forte2.helpers.logger) LOGGING_LEVEL (in module forte2.helpers.logger) M m (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) MACHEPS (in module forte2.helpers.matrix_functions) make_average_1rdm() (forte2.ci.ci.RelCISolver method) make_average_2rdm() (forte2.ci.ci.RelCISolver method) make_average_sf_1rdm() (forte2.ci.ci.CISolver method) make_average_sf_2rdm() (forte2.ci.ci.CISolver method) make_determinants() (forte2._forte2.CIStrings method) make_sf_1rdm() (forte2.orbitals.iao.IAO method) map() (forte2._forte2.SparseState method) matrix() (forte2._forte2.SparseOperator method) max_dir (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) MAX_L (in module forte2.system.basis_utils) max_rotation (forte2.mcopt.mc_optimizer.MCOptimizer attribute) max_step (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) max_subspace_size (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) maxiter (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.orbitals.iao.IBO attribute) (forte2.scf.scf_base.SCFBase attribute) maxiter_linesearch (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) may_not_commute (forte2._forte2.CommutatorType attribute) MCOptimizer (class in forte2.mcopt.mc_optimizer) micro_maxiter (forte2.mcopt.mc_optimizer.MCOptimizer attribute) min_step (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) minao_basis_set (forte2.system.system.System attribute) minao_initial_guess() (in module forte2.scf.scf_utils) minimize() (forte2.helpers.lbfgs.LBFGS method) (forte2.helpers.lbfgs.LBFGS_scipy method) (forte2.helpers.lbfgs.NewtonRaphson method) mix_active (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) mix_inactive (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) ml_from_shell_index_cca() (in module forte2.system.basis_utils) mo_space (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) ModelSystem (class in forte2.system.system) module forte2 forte2._forte2 forte2.base_classes forte2.base_classes.active_space_solver forte2.base_classes.mixins forte2.ci forte2.ci.ci forte2.ci.ci_utils forte2.data forte2.data.atom_data forte2.helpers forte2.helpers.comparisons forte2.helpers.davidsonliu forte2.helpers.diis forte2.helpers.lbfgs forte2.helpers.logger forte2.helpers.matrix_functions forte2.helpers.multiplicity_labels forte2.jkbuilder forte2.jkbuilder.jkbuilder forte2.jkbuilder.mointegrals forte2.mcopt forte2.mcopt.mc_optimizer forte2.mcopt.orbital_optimizer forte2.orbitals forte2.orbitals.aset forte2.orbitals.avas forte2.orbitals.cube forte2.orbitals.extents forte2.orbitals.iao forte2.orbitals.semicanonicalizer forte2.props forte2.props.props forte2.scf forte2.scf.cuhf forte2.scf.ghf forte2.scf.rhf forte2.scf.rohf forte2.scf.scf_base forte2.scf.scf_utils forte2.scf.uhf forte2.state forte2.state.mo_space forte2.state.state forte2.symmetry forte2.symmetry.mo_sym_detect forte2.symmetry.pg_sym_detect forte2.symmetry.sph_harm_utils forte2.symmetry.sym_utils forte2.system forte2.system.basis_utils forte2.system.build_basis forte2.system.geom_utils forte2.system.system forte2.x2c forte2.x2c.x2c MOsMixin (class in forte2.base_classes.mixins) MOSpace (class in forte2.state.mo_space) MOSpaceMixin (class in forte2.base_classes.mixins) MOSymmetryDetector (class in forte2.symmetry.mo_sym_detect) ms (forte2.scf.cuhf.CUHF attribute) (forte2.scf.rohf.ROHF attribute) (forte2.scf.uhf.UHF attribute) (forte2.state.state.RelState attribute) (forte2.state.state.State attribute) ms_guess (forte2.scf.ghf.GHF attribute) mulliken_population() (in module forte2.props.props) multiplicity (forte2.state.state.RelState attribute) (forte2.state.state.State attribute) multiplicity_label() (forte2.state.state.State method) multiplicity_labels (in module forte2.helpers.multiplicity_labels) N na (forte2._forte2.CIStrings property) (forte2.state.state.State attribute) na() (forte2._forte2.Determinant method) nact (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) nas (forte2._forte2.CIStrings property) naux (forte2.jkbuilder.jkbuilder.FockBuilder attribute) (forte2.system.system.System attribute) nb (forte2._forte2.CIStrings property) (forte2.state.state.State attribute) nb() (forte2._forte2.Determinant method) nbf (forte2.jkbuilder.jkbuilder.FockBuilder attribute) (forte2.system.system.System attribute) nbs (forte2._forte2.CIStrings property) ncore (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) ncsf() (forte2._forte2.CISpinAdapter method) ndet (forte2._forte2.CIStrings property) ndets_per_guess (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) nel (forte2.base_classes.active_space_solver.RelActiveSpaceSolver attribute) (forte2.state.state.State attribute) new_product() (in module forte2._forte2) NewtonRaphson (class in forte2.helpers.lbfgs) ngas_spaces (forte2._forte2.CIStrings property) nminao (forte2.system.system.System attribute) nmo (forte2.state.mo_space.EmbeddingMOSpace attribute) (forte2.state.mo_space.MOSpace attribute) (forte2.system.system.System attribute) nocc (forte2.orbitals.iao.IAO attribute) non_number_component() (forte2._forte2.SQOperatorString method) norm() (forte2._forte2.SparseOperator method) (forte2._forte2.SparseState method) normalize() (in module forte2._forte2) nroot (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) nroots (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.state.state.StateAverageInfo attribute) nrot (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) nrr (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) nsites (forte2.system.system.HubbardModel attribute) nuclear_dipole() (forte2.system.system.System method) nuclear_quadrupole() (forte2.system.system.System method) nuclear_repulsion_energy() (forte2.system.system.ModelSystem method) num_A_occ (forte2.orbitals.aset.ASET attribute) num_A_vir (forte2.orbitals.aset.ASET attribute) num_active (forte2.orbitals.avas.AVAS attribute) num_active_docc (forte2.orbitals.avas.AVAS attribute) num_active_uocc (forte2.orbitals.avas.AVAS attribute) number_component() (forte2._forte2.SQOperatorString method) number_project() (forte2._forte2.SparseState method) nvirt (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) O op_tuple() (forte2._forte2.SQOperatorString method) operator_list() (in module forte2._forte2) optimize_frozen_orbs (forte2.mcopt.mc_optimizer.MCOptimizer attribute) orbital_extents() (in module forte2.orbitals.extents) orbitals (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) OrbOptimizer (class in forte2.mcopt.orbital_optimizer) ortho_thresh (forte2.system.system.System attribute) orthonormality_check() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) overage (forte2.orbitals.cube.Cube attribute) overlap (forte2.system.system.ModelSystem attribute) overlap() (forte2._forte2.SparseState method) (in module forte2._forte2) P p (forte2.helpers.lbfgs.LBFGS attribute) parse_geometry() (in module forte2.system.geom_utils) parse_xyz() (in module forte2.system.geom_utils) parse_zmatrix() (in module forte2.system.geom_utils) pbc (forte2.system.system.HubbardModel attribute) PGSymmetryDetector (class in forte2.symmetry.pg_sym_detect) pop_left() (forte2._forte2.SparseOperatorList method) pop_right() (forte2._forte2.SparseOperatorList method) prepare_couplings() (forte2._forte2.CISpinAdapter method) pretty_print_ci_dets() (in module forte2.ci.ci_utils) pretty_print_ci_nat_occ_numbers() (in module forte2.ci.ci_utils) pretty_print_ci_summary() (in module forte2.ci.ci_utils) pretty_print_ci_transition_props() (in module forte2.ci.ci_utils) pretty_print_gas_info() (in module forte2.ci.ci_utils) pretty_print_sa_info() (forte2.state.state.StateAverageInfo method) print (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) print_ao_composition() (forte2.system.basis_utils.BasisInfo method) print_basis_labels() (forte2.system.basis_utils.BasisInfo method) print_spinor_composition() (forte2.system.basis_utils.BasisInfo method) R r (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) R (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.mcopt.orbital_optimizer.RelOrbOptimizer attribute) r_tol (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) rconv (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) real_sph_to_j_adapted() (in module forte2.symmetry.sph_harm_utils) real_sph_to_j_adapted_per_l() (in module forte2.symmetry.sph_harm_utils) reflection_mat() (in module forte2.symmetry.sym_utils) RelActiveSpaceSolver (class in forte2.base_classes.active_space_solver) RelCI (class in forte2.ci.ci) RelCISigmaBuilder (class in forte2._forte2) RelCISolver (class in forte2.ci.ci) RelMCOptimizer (class in forte2.mcopt.mc_optimizer) RelOrbOptimizer (class in forte2.mcopt.orbital_optimizer) RelSlaterRules (class in forte2._forte2) RelState (class in forte2.state.state) remove() (forte2._forte2.SparseOperator method) (forte2._forte2.SparseOperatorList method) RestrictedMOIntegrals (class in forte2.jkbuilder.mointegrals) reverse() (forte2._forte2.SparseOperatorList method) RHF (class in forte2.scf.rhf) ROHF (class in forte2.scf.rohf) rotation_mat() (in module forte2.symmetry.sym_utils) ROW_Z_START (in module forte2.x2c.x2c) run() (forte2.ci.ci.CI method) (forte2.ci.ci.CISolver method) (forte2.ci.ci.RelCI method) (forte2.ci.ci.RelCISolver method) (forte2.mcopt.mc_optimizer.MCOptimizer method) (forte2.orbitals.aset.ASET method) (forte2.orbitals.avas.AVAS method) (forte2.orbitals.cube.Cube method) (forte2.scf.scf_base.SCFBase method) (forte2.symmetry.mo_sym_detect.MOSymmetryDetector method) (forte2.symmetry.pg_sym_detect.PGSymmetryDetector method) S S (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) scf_energy() (forte2.jkbuilder.mointegrals.SRRestrictedMOIntegrals method) scf_energy_fock() (forte2.jkbuilder.mointegrals.SRRestrictedMOIntegrals method) SCFBase (class in forte2.scf.scf_base) schmidt_discard_threshold (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) schmidt_orthogonality_threshold (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) selection_method (forte2.orbitals.avas.AVAS attribute) semicanonicalize_active (forte2.orbitals.aset.ASET attribute) semicanonicalize_frozen (forte2.orbitals.aset.ASET attribute) Semicanonicalizer (class in forte2.orbitals.semicanonicalizer) set_algorithm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.RelCISigmaBuilder method) set_coefficient() (forte2._forte2.SparseOperator method) set_coefficients() (forte2._forte2.SparseOperatorList method) set_ints() (forte2.ci.ci.CISolver method) (forte2.ci.ci.RelCISolver method) set_log_level() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.CISpinAdapter method) (forte2.helpers.logger.LoggerConfig class method) (in module forte2._forte2) set_memory() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.RelCISigmaBuilder method) set_na() (forte2._forte2.Determinant method) set_nb() (forte2._forte2.Determinant method) set_occ() (forte2._forte2.Configuration method) set_rdms() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) (forte2.mcopt.orbital_optimizer.RelOrbOptimizer method) set_verbosity_level() (in module forte2.helpers.logger) setup() (forte2.helpers.logger.LoggerConfig class method) sf_1rdm() (forte2._forte2.CISigmaBuilder method) sf_1rdm_debug() (forte2._forte2.CISigmaBuilder method) sf_2cumulant() (forte2._forte2.CISigmaBuilder method) sf_2cumulant_debug() (forte2._forte2.CISigmaBuilder method) sf_2rdm() (forte2._forte2.CISigmaBuilder method) sf_2rdm_debug() (forte2._forte2.CISigmaBuilder method) sf_3cumulant() (forte2._forte2.CISigmaBuilder method) sf_3cumulant_debug() (forte2._forte2.CISigmaBuilder method) sf_3rdm() (forte2._forte2.CISigmaBuilder method) sf_3rdm_debug() (forte2._forte2.CISigmaBuilder method) shell_label_to_lm() (in module forte2.system.basis_utils) sigma (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) (forte2.orbitals.avas.AVAS attribute) sigma_size (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) simple_grid() (in module forte2.orbitals.cube) size (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) size() (forte2._forte2.SparseState method) slater_rules() (forte2._forte2.RelCISigmaBuilder method) (forte2._forte2.RelSlaterRules method) (forte2._forte2.SlaterRules method) slater_rules_csf() (forte2._forte2.CISigmaBuilder method) slater_sign() (forte2._forte2.Determinant method) slater_sign_reverse() (forte2._forte2.Determinant method) SlaterRules (class in forte2._forte2) slice() (forte2._forte2.SparseOperatorList method) snso_type (forte2.system.system.System attribute) so_1rdm() (forte2._forte2.RelCISigmaBuilder method) so_1rdm_debug() (forte2._forte2.RelCISigmaBuilder method) so_2cumulant() (forte2._forte2.RelCISigmaBuilder method) so_2rdm() (forte2._forte2.RelCISigmaBuilder method) so_2rdm_debug() (forte2._forte2.RelCISigmaBuilder method) so_3cumulant() (forte2._forte2.RelCISigmaBuilder method) so_3rdm() (forte2._forte2.RelCISigmaBuilder method) so_3rdm_debug() (forte2._forte2.RelCISigmaBuilder method) solve() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) spacing (forte2.orbitals.cube.Cube attribute) sparse_operator() (in module forte2._forte2) sparse_operator_hamiltonian() (in module forte2._forte2) SparseExp (class in forte2._forte2) SparseFactExp (class in forte2._forte2) SparseOperator (class in forte2._forte2) SparseOperatorList (class in forte2._forte2) SparseState (class in forte2._forte2) sph_complex_to_real() (in module forte2.symmetry.sph_harm_utils) SPH_LABELS (in module forte2.system.basis_utils) sph_real_to_complex() (in module forte2.symmetry.sph_harm_utils) spin2() (forte2._forte2.SparseState method) (in module forte2._forte2) spin_flip() (forte2._forte2.Determinant method) (forte2._forte2.SQOperatorString method) spinorbital (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) SpinorbitalIntegrals (class in forte2.jkbuilder.mointegrals) spinorbitals (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) sqop() (in module forte2._forte2) SQOperatorString (class in forte2._forte2) SRRestrictedMOIntegrals (class in forte2.jkbuilder.mointegrals) State (class in forte2.state.state) StateAverageInfo (class in forte2.state.state) states (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.base_classes.active_space_solver.RelActiveSpaceSolver attribute) (forte2.state.state.StateAverageInfo attribute) step_length_method (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) str() (forte2._forte2.Configuration method) (forte2._forte2.Determinant method) (forte2._forte2.SparseOperator method) (forte2._forte2.SparseState method) (forte2._forte2.SQOperatorString method) str_minimum() (forte2.state.state.State method) str_short() (forte2.state.state.State method) subspace (forte2.orbitals.avas.AVAS attribute) subspace_pi_planes (forte2.orbitals.avas.AVAS attribute) symmetry (forte2._forte2.CIStrings property) (forte2.state.state.State attribute) (forte2.system.geom_utils.GeometryHelper attribute) (forte2.system.system.System attribute) symmetry_label (forte2.state.state.State attribute) SYMMETRY_OPS (in module forte2.symmetry.sym_utils) symmetry_tol (forte2.system.system.System attribute) System (class in forte2.system.system) system (forte2.jkbuilder.jkbuilder.FockBuilder attribute) (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) (forte2.orbitals.iao.IAO attribute) (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) (forte2.state.state.State attribute) (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) (forte2.system.basis_utils.BasisInfo attribute) SystemMixin (class in forte2.base_classes.mixins) T t (forte2.system.system.HubbardModel attribute) to_operator() (forte2._forte2.SparseOperatorList method) tol (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) (forte2.symmetry.pg_sym_detect.PGSymmetryDetector attribute) (forte2.system.geom_utils.GeometryHelper attribute) twice_ms (forte2.state.state.State attribute) two_component (forte2.mcopt.mc_optimizer.MCOptimizer attribute) (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) (forte2.system.system.ModelSystem attribute) (forte2.system.system.System attribute) two_electron_integrals_block() (forte2.jkbuilder.jkbuilder.FockBuilder method) two_electron_integrals_block_spinor() (forte2.jkbuilder.jkbuilder.FockBuilder method) two_electron_integrals_gen_block() (forte2.jkbuilder.jkbuilder.FockBuilder method) two_electron_integrals_gen_block_spinor() (forte2.jkbuilder.jkbuilder.FockBuilder method) U U (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.mcopt.orbital_optimizer.RelOrbOptimizer attribute) (forte2.system.system.HubbardModel attribute) UHF (class in forte2.scf.uhf) unit (forte2.system.system.System attribute) update() (forte2.helpers.diis.DIIS method) use_aux_corr (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) V virtual (forte2.jkbuilder.mointegrals.SRRestrictedMOIntegrals attribute) W warn_if_not_converged (forte2.helpers.lbfgs.LBFGS attribute) weights (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.state.state.StateAverageInfo attribute) WN_TO_EH (in module forte2.data.atom_data) X X2C_LINDEP_TOL (in module forte2.x2c.x2c) x2c_type (forte2.system.system.System attribute) Xorth (forte2.system.system.System attribute) xyz (forte2.system.system.System attribute) Z Z_TO_ATOM_SYMBOL (in module forte2.data.atom_data) zero() (forte2._forte2.Determinant static method) Zsum (forte2.system.system.System attribute)
