Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Z | Γ | Λ A a_1rdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper method) a_1rdm_debug() (forte2._forte2.CISigmaBuilder method) a_1trdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper 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) (forte2._forte2.SelectedCIHelper 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) (forte2._forte2.SelectedCIHelper 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) absolute_root_map (forte2.state.state.StateAverageInfo attribute) active_frozen_orbitals (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) active_mo_indices (forte2.props.mutual_correlation.MutualCorrelationAnalysis 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.ints.Basis method) (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) alpha_address (forte2._forte2.CIStrings property) 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) ANG_OF (in module forte2.integrals.libcint_utils) ANGSTROM_TO_BOHR (in module forte2.data.atom_data) ann() (forte2._forte2.SQOperatorString method) anticommute (forte2._forte2.CommutatorType attribute) ANTIHERMI (in module forte2.integrals.libcint_utils) antisymmetrize (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) antisymmetrize_2body() (in module forte2.dsrg.utils) append() (forte2._forte2.DeterminantVector method) 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_random_phase (forte2.orbitals.converters.SpinorUpcaster attribute) apply_to_state() (forte2._forte2.SparseOperator method) (forte2._forte2.SparseOperatorList method) approx (in module forte2.helpers.comparisons) approx_abs (in module forte2.helpers.comparisons) approx_loose (in module forte2.helpers.comparisons) approx_vtight (in module forte2.helpers.comparisons) AS_ECPBAS_OFFSET (in module forte2.integrals.libcint_utils) AS_NECPBAS (in module forte2.integrals.libcint_utils) AS_RINV_ORIG_ATOM (in module forte2.integrals.libcint_utils) AsciiTable (class in forte2.helpers.table) ASET (class in forte2.orbitals.aset) ATM_SLOTS (in module forte2.integrals.libcint_utils) ATOM_DATA (in module forte2.data.atom_data) ATOM_OF (in module forte2.integrals.libcint_utils) ATOM_SYMBOL_TO_Z (in module forte2.data.atom_data) atoms (forte2.system.geom_utils.GeometryHelper attribute) (forte2.system.system.System attribute) aux_sh_offsets (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) auxbasis (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) auxiliary_basis (forte2.system.system.System attribute) auxiliary_basis_set (forte2.system.system.System attribute) AVAS (class in forte2.orbitals.avas) avg_build_time() (forte2._forte2.CISigmaBuilder method) B b_1rdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper method) b_1trdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper method) B_core_orbitals (forte2.state.mo_space.EmbeddingMOSpace attribute) B_nPm (forte2.jkbuilder.jkbuilder.FockBuilder property) B_Pmn (forte2.jkbuilder.jkbuilder.FockBuilder property) B_tensor_gen_block() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF method) B_tensor_gen_block_spinor() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF method) B_virtual_orbitals (forte2.state.mo_space.EmbeddingMOSpace attribute) backend (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) BAS_SLOTS (in module forte2.integrals.libcint_utils) Basis (class in forte2._forte2.ints) basis (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) (forte2.system.basis_utils.BasisInfo attribute) basis_at_points() (in module forte2._forte2.ints) basis_per_root (forte2.base_classes.params.DavidsonLiuParams attribute) basis_set (forte2.system.system.System attribute) basis_to_cint_envs() (in module forte2.integrals.libcint_utils) BasisInfo (class in forte2.system.basis_utils) bb_2rdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper 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) bold_header (forte2.helpers.table.AsciiTable attribute) 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_basis_from_dict() (in module forte2.system.build_basis) build_J() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF method) build_JK() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF method) build_JK_generalized (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) build_JK_generalized() (forte2.jkbuilder.jkbuilder.FockBuilder method) build_K() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF 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_double_p (in module forte2.integrals.libcint_utils) C_iao (forte2.orbitals.iao.IAO attribute) C_ibo (forte2.orbitals.iao.IBO attribute) c_int_p (in module forte2.integrals.libcint_utils) c_null_ptr (in module forte2.integrals.libcint_utils) C_occ (forte2.orbitals.iao.IAO attribute) Cact (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) canonical_orth() (in module forte2.helpers.matrix_functions) cas_energy_given_RDMs() (in module forte2.dsrg.utils) Ccore (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) center (forte2._forte2.ints.Shell property) center_first_and_last (forte2._forte2.ints.Basis property) center_first_and_last_shell (forte2._forte2.ints.Basis property) 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) CHARGE_OF (in module forte2.integrals.libcint_utils) 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.params.CIParams attribute) (forte2.base_classes.params.SelectedCIParams attribute) ci_builder_memory (forte2.base_classes.params.CIParams attribute) ci_params (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) ci_solver (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) CIBase (class in forte2.base_classes.ci_base) CInt3cBySlice (class in forte2.integrals.integrals) cint_coulomb_2c() (in module forte2.integrals.integrals) cint_coulomb_3c() (in module forte2.integrals.integrals) cint_emultipole1() (in module forte2.integrals.integrals) cint_int1e_kin_sph() (in module forte2._forte2.ints) cint_int1e_kin_spinor() (in module forte2._forte2.ints) cint_int1e_nuc_sph() (in module forte2._forte2.ints) cint_int1e_nuc_spinor() (in module forte2._forte2.ints) cint_int1e_ovlp_sph() (in module forte2._forte2.ints) cint_int1e_ovlp_spinor() (in module forte2._forte2.ints) cint_int1e_r_sph() (in module forte2._forte2.ints) cint_int1e_spnucsp_sph() (in module forte2._forte2.ints) cint_int1e_spnucsp_spinor() (in module forte2._forte2.ints) cint_int2c2e_sph() (in module forte2._forte2.ints) cint_int3c2e_sph() (in module forte2._forte2.ints) cint_kinetic() (in module forte2.integrals.integrals) cint_nuclear() (in module forte2.integrals.integrals) cint_opVop() (in module forte2.integrals.integrals) cint_opVop_spinor() (in module forte2.integrals.integrals) cint_overlap() (in module forte2.integrals.integrals) cint_overlap_spinor() (in module forte2.integrals.integrals) CIParams (class in forte2.base_classes.params) CISigmaBuilder (class in forte2._forte2) CISolver (class in forte2.ci.ci) CISpinAdapter (class in forte2._forte2) CIStrings (class in forte2._forte2) clear() (forte2._forte2.DeterminantVector method) clebsh_gordan_spin_half() (in module forte2.symmetry.sph_harm_utils) coeff (forte2._forte2.ints.Shell property) coefficient() (forte2._forte2.SparseOperator method) coefficients() (forte2._forte2.SparseOperatorList method) col_widths (forte2.helpers.table.AsciiTable attribute) collapse_per_root (forte2.base_classes.params.DavidsonLiuParams attribute) COLORS (forte2.helpers.table.AsciiTable attribute) columns (forte2.helpers.table.AsciiTable 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() (forte2.integrals.integrals.CInt3cBySlice method) compute_a_1rdm() (in module forte2._forte2) compute_aa_2rdm() (in module forte2._forte2) compute_aaa_3rdm() (in module forte2._forte2) compute_aaaa_4rdm() (in module forte2._forte2) compute_aaab_4rdm() (in module forte2._forte2) compute_aab_3rdm() (in module forte2._forte2) compute_aabb_4rdm() (in module forte2._forte2) compute_ab_2rdm() (in module forte2._forte2) compute_abb_3rdm() (in module forte2._forte2) compute_abbb_4rdm() (in module forte2._forte2) compute_active_hessian (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) compute_average_energy (forte2.ci.ci.RelCISolver attribute) compute_average_energy() (forte2.ci.ci.CISolver method) (forte2.sci.sci.SelectedCISolver method) compute_b_1rdm() (in module forte2._forte2) compute_bb_2rdm() (in module forte2._forte2) compute_bbb_3rdm() (in module forte2._forte2) compute_bbbb_4rdm() (in module forte2._forte2) compute_natural_occupation_numbers (forte2.ci.ci.RelCISolver attribute) compute_natural_occupation_numbers() (forte2.ci.ci.CISolver method) (forte2.sci.sci.SelectedCISolver method) compute_sign_mask() (in module forte2._forte2) compute_spin2() (forte2._forte2.SelectedCIHelper method) compute_t1_block (in module forte2.dsrg.utils) compute_T1_block() (in module forte2._forte2.dsrg_utils) compute_t2_block (in module forte2.dsrg.utils) compute_T2_block() (in module forte2._forte2.dsrg_utils) compute_transition_properties (forte2.ci.ci.RelCISolver attribute) compute_transition_properties() (forte2.ci.ci.CISolver method) (forte2.sci.sci.SelectedCISolver method) conc_env() (in module forte2.integrals.libcint_utils) Configuration (class in forte2._forte2) converged (forte2.dsrg.dsrg_base.DSRGBase attribute) (forte2.helpers.lbfgs.LBFGS attribute) (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) (forte2.scf.scf_base.SCFBase attribute) convert_coeff_spatial_to_spinor() (in module forte2.orbitals.converters) copy() (forte2._forte2.SparseOperator method) (forte2.base_classes.params.ParamsBase 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) coulomb_2c() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) coulomb_3c() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) coulomb_3c_by_shell() (in module forte2._forte2.ints) coulomb_4c() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) count() (forte2._forte2.Determinant method) (forte2._forte2.DeterminantVector method) (forte2._forte2.SQOperatorString method) count_alpha() (forte2._forte2.Determinant method) count_beta() (forte2._forte2.Determinant method) count_docc() (forte2._forte2.Configuration method) count_socc() (forte2._forte2.Configuration method) cre() (forte2._forte2.SQOperatorString method) create_alpha() (forte2._forte2.Determinant method) create_beta() (forte2._forte2.Determinant method) csf_C_to_det_C() (forte2._forte2.CISpinAdapter method) Cube (in module forte2.orbitals) CubeGenerator (class in forte2.orbitals.cube_generator) 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 d_tol (forte2.scf.scf_base.SCFBase attribute) davidson_liu_params (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) (forte2.sci.sci.SelectedCISolver attribute) DavidsonLiuParams (class in forte2.base_classes.params) DavidsonLiuSolver (class in forte2.helpers.davidsonliu) DEBYE_ANGSTROM_TO_AU (in module forte2.data.atom_data) DEBYE_TO_AU (in module forte2.data.atom_data) decontract_basis() (in module forte2.system.build_basis) destroy_alpha() (forte2._forte2.Determinant method) destroy_beta() (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) DeterminantVector (class in forte2._forte2) dets() (forte2._forte2.SelectedCIHelper method) df_ortho_rtol (forte2.system.system.System attribute) 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.MCOptimizerBase attribute) (forte2.scf.scf_base.SCFBase attribute) (forte2.sci.sci.SelectedCI attribute) DIIS (class in forte2.helpers.diis) diis_min (forte2.helpers.diis.DIIS attribute) (forte2.scf.scf_base.SCFBase attribute) diis_nvec (forte2.helpers.diis.DIIS attribute) (forte2.scf.scf_base.SCFBase attribute) diis_start (forte2.helpers.diis.DIIS attribute) (forte2.scf.scf_base.SCFBase attribute) do_active (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) do_diis (forte2.helpers.diis.DIIS attribute) (forte2.scf.scf_base.SCFBase attribute) do_frozen (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) do_project_out() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) do_reference_relaxation() (forte2.dsrg.dsrg_base.DSRGBase method) (forte2.dsrg.dsrg_mrpt2.DSRG_MRPT2 method) (forte2.dsrg.rel_dsrg_mrpt2.RelDSRG_MRPT2 method) (forte2.dsrg.rel_dsrg_mrpt2_slow.RelDSRG_MRPT2_Slow method) do_spin_penalty (forte2.base_classes.params.SelectedCIParams attribute) do_test_rdms (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.sci.sci.SelectedCISolver attribute) do_transition_dipole (forte2.ci.ci.CI attribute) (forte2.ci.ci.RelCI attribute) (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) (forte2.sci.sci.SelectedCI attribute) DSRG_MRPT2 (class in forte2.dsrg.dsrg_mrpt2) DSRGBase (class in forte2.dsrg.dsrg_base) dtype (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) (forte2.helpers.lbfgs.LBFGS attribute) dyall_nuc_mod() (in module forte2.integrals.libcint_utils) E e_nuc (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) e_tol (forte2.base_classes.params.DavidsonLiuParams attribute) (forte2.base_classes.params.SelectedCIParams attribute) (forte2.mcopt.mc_optimizer.MCOptimizerBase 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) emultipole1() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) emultipole2() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) emultipole3() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) enable_mod() (in module forte2.mods_manager) energies() (forte2._forte2.RelSlaterRules method) (forte2._forte2.SelectedCIHelper method) (forte2._forte2.SlaterRules method) energy() (forte2._forte2.RelSlaterRules method) (forte2._forte2.SlaterRules method) energy_correction (forte2.base_classes.params.SelectedCIParams attribute) energy_csf() (forte2._forte2.CISigmaBuilder method) energy_shift (forte2.base_classes.params.CIParams attribute) (forte2.base_classes.params.SelectedCIParams attribute) (forte2.helpers.davidsonliu.DavidsonLiuSolver 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) ept2_pt() (forte2._forte2.SelectedCIHelper method) ept2_var() (forte2._forte2.SelectedCIHelper method) equivalent_under_operation() (in module forte2.symmetry.sym_utils) erf_coulomb_2c() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) erf_coulomb_3c() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) erf_nuclear() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) erfc_coulomb_2c() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) erfc_coulomb_3c() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) erfc_nuclear() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) eri (forte2.system.system.ModelSystem attribute) EV_TO_EH (in module forte2.data.atom_data) evals_threshold (forte2.orbitals.avas.AVAS attribute) evaluate() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) evaluate_shell() (in module forte2._forte2.ints) excitation_connection() (forte2._forte2.Determinant method) executed (forte2.base_classes.ci_base.CIBase attribute) (forte2.base_classes.ci_base.RelCIBase attribute) (forte2.dsrg.dsrg_base.DSRGBase attribute) (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) (forte2.orbitals.aset.ASET attribute) (forte2.orbitals.avas.AVAS attribute) (forte2.orbitals.converters.SpinorUpcaster attribute) (forte2.scf.scf_base.SCFBase attribute) exponents (forte2._forte2.ints.Shell property) extend() (forte2._forte2.DeterminantVector method) F final_orbital (forte2.ci.ci.CI attribute) (forte2.ci.ci.RelCI attribute) (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) (forte2.sci.sci.SelectedCI 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.base_classes.ci_base.CIBase attribute) (forte2.base_classes.ci_base.RelCIBase attribute) flatten() (in module forte2.integrals.libcint_utils) flow_param (forte2.dsrg.dsrg_base.DSRGBase attribute) fock_builder (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.orbitals.semicanonicalizer.Semicanonicalizer attribute) FockBuilder (class in forte2.jkbuilder.jkbuilder) FockBuilderOTF (class in forte2.jkbuilder.jkbuilder) footer() (forte2.helpers.table.AsciiTable method) footer_bg (forte2.helpers.table.AsciiTable attribute) footer_fg (forte2.helpers.table.AsciiTable attribute) form_H_csf() (forte2._forte2.CISigmaBuilder method) form_Hdiag() (forte2._forte2.RelCISigmaBuilder method) form_Hdiag_csf() (forte2._forte2.CISigmaBuilder method) format_ansi() (in module forte2.helpers.table) formats (forte2.helpers.table.AsciiTable attribute) forte2 module forte2._forte2 module forte2._forte2.cpp_helpers module forte2._forte2.dsrg_utils module forte2._forte2.ints module forte2.base_classes module forte2.base_classes.active_space_solver module forte2.base_classes.ci_base module forte2.base_classes.mixins module forte2.base_classes.params module forte2.ci module forte2.ci.ci module forte2.ci.ci_utils module forte2.data module forte2.data.atom_data module forte2.dsrg module forte2.dsrg.dsrg_base module forte2.dsrg.dsrg_mrpt2 module forte2.dsrg.rel_dsrg_mrpt2 module forte2.dsrg.rel_dsrg_mrpt2_slow module forte2.dsrg.utils 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.helpers.table module forte2.integrals module forte2.integrals.integrals module forte2.integrals.libcint_utils 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.mods_manager module forte2.orbitals module forte2.orbitals.aset module forte2.orbitals.avas module forte2.orbitals.converters module forte2.orbitals.cube_generator module forte2.orbitals.extents module forte2.orbitals.iao module forte2.orbitals.semicanonicalizer module forte2.props module forte2.props.mutual_correlation 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.sci module forte2.sci.sci 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.MCOptimizerBase attribute) frozen_annihilation (forte2.base_classes.params.SelectedCIParams attribute) frozen_core_orbitals (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.dsrg.dsrg_base.DSRGBase attribute) (forte2.orbitals.aset.ASET attribute) (forte2.state.mo_space.EmbeddingMOSpace attribute) (forte2.state.mo_space.MOSpace attribute) frozen_creation (forte2.base_classes.params.SelectedCIParams attribute) frozen_virtual_orbitals (forte2.base_classes.active_space_solver.ActiveSpaceSolver attribute) (forte2.dsrg.dsrg_base.DSRGBase attribute) (forte2.orbitals.aset.ASET attribute) (forte2.state.mo_space.EmbeddingMOSpace attribute) (forte2.state.mo_space.MOSpace attribute) G g_tol (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) (forte2.orbitals.iao.IBO attribute) gas_alpha_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) gaussian_int() (in module forte2.integrals.libcint_utils) 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_convergence_status (forte2.ci.ci.RelCISolver attribute) get_convergence_status() (forte2.base_classes.ci_base.CIBase method) (forte2.base_classes.ci_base.RelCIBase method) (forte2.ci.ci.CISolver method) (forte2.sci.sci.SelectedCISolver method) get_docc_vec() (forte2._forte2.Configuration method) get_eri_gaaa() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) (forte2.mcopt.orbital_optimizer.RelOrbOptimizer method) get_integrals() (forte2.dsrg.dsrg_base.DSRGBase method) (forte2.dsrg.dsrg_mrpt2.DSRG_MRPT2 method) (forte2.dsrg.rel_dsrg_mrpt2.RelDSRG_MRPT2 method) (forte2.dsrg.rel_dsrg_mrpt2_slow.RelDSRG_MRPT2_Slow method) 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.RelCISolver attribute) get_top_determinants() (forte2.ci.ci.CISolver method) (forte2.sci.sci.SelectedCISolver 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) gto_norm() (in module forte2.integrals.libcint_utils) guess_dets (forte2.base_classes.params.SelectedCIParams attribute) 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_mix_ghf() (in module forte2.scf.scf_utils) guess_occ_window (forte2.base_classes.params.SelectedCIParams attribute) guess_per_root (forte2.base_classes.params.DavidsonLiuParams attribute) guess_type (forte2.scf.scf_base.SCFBase attribute) guess_vir_window (forte2.base_classes.params.SelectedCIParams attribute) H Hamiltonian() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.RelCISigmaBuilder method) (forte2._forte2.SelectedCIHelper method) HAS_LIBCINT (in module forte2._forte2.ints) hcore (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.system.system.ModelSystem attribute) hcore_x2c() (forte2.x2c.x2c.X2CHelper method) Hdiag() (forte2._forte2.SelectedCIHelper method) header() (forte2.helpers.table.AsciiTable method) header_bg (forte2.helpers.table.AsciiTable attribute) header_fg (forte2.helpers.table.AsciiTable attribute) HERMITIAN (in module forte2.integrals.libcint_utils) hess_diag() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) hilbert_space() (in module forte2._forte2) HubbardModel (class in forte2.system.system) I i_sigma_dot() (in module forte2.helpers.matrix_functions) 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) insert() (forte2._forte2.DeterminantVector method) ints_hcore() (forte2.system.system.ModelSystem method) (forte2.system.system.System method) ints_overlap() (forte2.system.system.ModelSystem method) (forte2.system.system.System method) inv_pair_index_gt() (in module forte2._forte2.cpp_helpers) invsqrt_matrix() (in module forte2.helpers.matrix_functions) is_docc() (forte2._forte2.Configuration method) is_empty() (forte2._forte2.Configuration method) is_identity() (forte2._forte2.SQOperatorString method) is_nilpotent() (forte2._forte2.SQOperatorString method) is_pure (forte2._forte2.ints.Shell property) 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) jk_mem_thres_mb (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) (forte2.system.system.System attribute) K KAPPA_OF (in module forte2.integrals.libcint_utils) kinetic() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) kinetic_deriv() (in module forte2._forte2.ints) L l (forte2._forte2.ints.Shell property) 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) len_spinor() (in module forte2.integrals.libcint_utils) level_shift (forte2.scf.scf_base.SCFBase attribute) level_shift_thresh (forte2.scf.scf_base.SCFBase attribute) LIBCINT_AVAILABLE (in module forte2.integrals.integrals) libint2_max_am (in module forte2._forte2.ints) LIGHT_SPEED (in module forte2.data.atom_data) (in module forte2.x2c.x2c) line_search_condition (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) list_spatial_to_spinor() (in module forte2.orbitals.converters) load() (forte2.system.system.System class method) load_basis_from_file() (forte2.system.system.System method) load_mods() (in module forte2.mods_manager) 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.CI attribute) (forte2.ci.ci.CISolver attribute) (forte2.ci.ci.RelCI attribute) (forte2.ci.ci.RelCISolver attribute) (forte2.helpers.davidsonliu.DavidsonLiuSolver attribute) (forte2.helpers.lbfgs.LBFGS attribute) (forte2.sci.sci.SelectedCI attribute) (forte2.sci.sci.SelectedCISolver 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_1rdm (forte2.ci.ci.CISolver attribute) make_1rdm() (forte2.ci.ci.RelCISolver method) (forte2.sci.sci.SelectedCISolver method) make_2cumulant_sf() (in module forte2.ci.ci_utils) make_2cumulant_so() (in module forte2.ci.ci_utils) make_2rdm (forte2.ci.ci.CISolver attribute) make_2rdm() (forte2.ci.ci.RelCISolver method) make_3cumulant_sf() (in module forte2.ci.ci_utils) make_3cumulant_so() (in module forte2.ci.ci_utils) make_atm_env() (in module forte2.integrals.libcint_utils) make_average_1rdm (forte2.ci.ci.RelCISolver attribute) make_average_1rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizerBase method) (forte2.sci.sci.SelectedCISolver method) make_average_2cumulant (forte2.ci.ci.RelCISolver attribute) make_average_2cumulant() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizerBase method) make_average_2rdm (forte2.ci.ci.RelCISolver attribute) make_average_2rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizerBase method) (forte2.sci.sci.SelectedCISolver method) make_average_3cumulant (forte2.ci.ci.RelCISolver attribute) make_average_3cumulant() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizerBase method) make_average_3rdm (forte2.ci.ci.RelCISolver attribute) make_average_3rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizerBase method) make_average_cumulants (forte2.ci.ci.RelCISolver attribute) make_average_cumulants() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizerBase method) make_bas_env() (in module forte2.integrals.libcint_utils) make_determinants() (forte2._forte2.CIStrings method) make_env() (in module forte2.integrals.libcint_utils) make_sd_1rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizer method) (forte2.sci.sci.SelectedCISolver method) make_sd_2rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizer method) make_sd_3rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizer method) make_sf_1rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizer method) (forte2.orbitals.iao.IAO method) (forte2.sci.sci.SelectedCISolver method) make_sf_2rdm() (forte2.ci.ci.CISolver method) (forte2.mcopt.mc_optimizer.MCOptimizer method) make_sparse_state() (forte2._forte2.CISigmaBuilder 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 (forte2._forte2.ints.Basis property) MAX_L (in module forte2.system.basis_utils) max_nbasis (forte2._forte2.ints.Basis property) max_nprim (forte2._forte2.ints.Basis property) max_rotation (forte2.mcopt.mc_optimizer.MCOptimizerBase attribute) max_step (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) maxcycle (forte2.base_classes.params.SelectedCIParams attribute) maxiter (forte2.base_classes.params.DavidsonLiuParams attribute) (forte2.helpers.lbfgs.LBFGS attribute) (forte2.helpers.lbfgs.LBFGS_scipy attribute) (forte2.helpers.lbfgs.NewtonRaphson attribute) (forte2.mcopt.mc_optimizer.MCOptimizerBase 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) maxnorb (forte2._forte2.Determinant attribute) may_not_commute (forte2._forte2.CommutatorType attribute) MCOptimizer (class in forte2.mcopt.mc_optimizer) MCOptimizerBase (class in forte2.mcopt.mc_optimizer) metric_ortho_rtol (forte2.jkbuilder.jkbuilder.FockBuilder attribute) (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) micro_maxiter (forte2.mcopt.mc_optimizer.MCOptimizerBase 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._forte2.cpp_helpers forte2._forte2.dsrg_utils forte2._forte2.ints forte2.base_classes forte2.base_classes.active_space_solver forte2.base_classes.ci_base forte2.base_classes.mixins forte2.base_classes.params forte2.ci forte2.ci.ci forte2.ci.ci_utils forte2.data forte2.data.atom_data forte2.dsrg forte2.dsrg.dsrg_base forte2.dsrg.dsrg_mrpt2 forte2.dsrg.rel_dsrg_mrpt2 forte2.dsrg.rel_dsrg_mrpt2_slow forte2.dsrg.utils 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.helpers.table forte2.integrals forte2.integrals.integrals forte2.integrals.libcint_utils forte2.jkbuilder forte2.jkbuilder.jkbuilder forte2.jkbuilder.mointegrals forte2.mcopt forte2.mcopt.mc_optimizer forte2.mcopt.orbital_optimizer forte2.mods_manager forte2.orbitals forte2.orbitals.aset forte2.orbitals.avas forte2.orbitals.converters forte2.orbitals.cube_generator forte2.orbitals.extents forte2.orbitals.iao forte2.orbitals.semicanonicalizer forte2.props forte2.props.mutual_correlation 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.sci forte2.sci.sci 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) mutual_correlation_matrix_summary() (forte2.props.mutual_correlation.MutualCorrelationAnalysis method) MutualCorrelationAnalysis (class in forte2.props.mutual_correlation) N na (forte2._forte2.CIStrings property) (forte2.state.state.State attribute) na() (forte2._forte2.Determinant method) nact (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) name (forte2._forte2.ints.Basis property) nas (forte2._forte2.CIStrings property) naux (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) (forte2.system.system.System attribute) nauxsh (forte2.integrals.integrals.CInt3cBySlice attribute) nb (forte2._forte2.CIStrings property) (forte2.state.state.State attribute) nb() (forte2._forte2.Determinant method) nbf (forte2.jkbuilder.jkbuilder.FockBuilder attribute) (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) (forte2.system.system.System attribute) nbs (forte2._forte2.CIStrings property) nconf (forte2._forte2.CISpinAdapter property) ncontr (forte2._forte2.ints.Shell property) ncore (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) ncsf (forte2._forte2.CISpinAdapter property) NCTR_OF (in module forte2.integrals.libcint_utils) ndet (forte2._forte2.CIStrings property) ndets() (forte2._forte2.SelectedCIHelper method) ndets_per_guess (forte2.base_classes.params.DavidsonLiuParams 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) NGRIDS (in module forte2.integrals.libcint_utils) 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) NORMALIZE_GTO (in module forte2.integrals.libcint_utils) nprim (forte2._forte2.ints.Basis property) (forte2._forte2.ints.Shell property) NPRIM_OF (in module forte2.integrals.libcint_utils) nprimsh (forte2.integrals.integrals.CInt3cBySlice attribute) 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) nshaux (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) nshb (forte2.jkbuilder.jkbuilder.FockBuilderOTF attribute) nshells (forte2._forte2.ints.Basis property) nsites (forte2.system.system.HubbardModel attribute) NUC_ECP (in module forte2.integrals.libcint_utils) NUC_FRAC_CHARGE (in module forte2.integrals.libcint_utils) NUC_GAUSS (in module forte2.integrals.libcint_utils) NUC_MOD_OF (in module forte2.integrals.libcint_utils) NUC_POINT (in module forte2.integrals.libcint_utils) nuclear() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) nuclear_deriv() (in module forte2._forte2.ints) nuclear_dipole() (forte2.system.system.System method) nuclear_quadrupole() (forte2.system.system.System method) nuclear_repulsion() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) 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) num_batches_per_thread (forte2.base_classes.params.SelectedCIParams attribute) num_new_dets_pt2() (forte2._forte2.SelectedCIHelper method) num_new_dets_var() (forte2._forte2.SelectedCIHelper method) num_threads (forte2.base_classes.params.SelectedCIParams 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_orbitals() (forte2.props.mutual_correlation.MutualCorrelationAnalysis method) opVop() (in module forte2._forte2.ints) (in module forte2.integrals.integrals) orbital_extents() (in module forte2.orbitals.extents) orbitals (forte2.jkbuilder.mointegrals.RestrictedMOIntegrals attribute) orbitals_at_points() (in module forte2._forte2.ints) orbitals_on_grid() (in module forte2._forte2.ints) OrbOptimizer (class in forte2.mcopt.orbital_optimizer) orthonormality_check() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) overlap (forte2.system.system.ModelSystem attribute) overlap() (forte2._forte2.SparseState method) (in module forte2._forte2) (in module forte2._forte2.ints) (in module forte2.integrals.integrals) overlap_deriv() (in module forte2._forte2.ints) overlap_ortho_rtol (forte2.system.system.System attribute) (forte2.x2c.x2c.X2CHelper attribute) P p (forte2.helpers.lbfgs.LBFGS attribute) packed_tensor4_to_tensor4() (in module forte2._forte2.cpp_helpers) padding (forte2.helpers.table.AsciiTable attribute) (forte2.orbitals.cube_generator.CubeGenerator attribute) pair_index_geq() (in module forte2._forte2.cpp_helpers) pair_index_gt() (in module forte2._forte2.cpp_helpers) ParamsBase (class in forte2.base_classes.params) 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) pinned_guess_dets (forte2.base_classes.params.SelectedCIParams attribute) PLAIN (in module forte2.integrals.libcint_utils) pop() (forte2._forte2.DeterminantVector method) 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_metric_info() (in module forte2.helpers.matrix_functions) print_spinor_composition() (forte2.system.basis_utils.BasisInfo method) proj (forte2.x2c.x2c.X2CHelper attribute) pt2_regularizer (forte2.base_classes.params.SelectedCIParams attribute) pt2_regularizer_strength (forte2.base_classes.params.SelectedCIParams attribute) pt2_threshold (forte2.base_classes.params.SelectedCIParams attribute) PTR_COEFF (in module forte2.integrals.libcint_utils) PTR_COMMON_ORIG (in module forte2.integrals.libcint_utils) PTR_COORD (in module forte2.integrals.libcint_utils) PTR_ENV_START (in module forte2.integrals.libcint_utils) PTR_EXP (in module forte2.integrals.libcint_utils) PTR_EXPCUTOFF (in module forte2.integrals.libcint_utils) PTR_F12_ZETA (in module forte2.integrals.libcint_utils) PTR_FRAC_CHARGE (in module forte2.integrals.libcint_utils) PTR_GRIDS (in module forte2.integrals.libcint_utils) PTR_GTG_ZETA (in module forte2.integrals.libcint_utils) PTR_RADIUS (in module forte2.integrals.libcint_utils) PTR_RANGE_OMEGA (in module forte2.integrals.libcint_utils) PTR_RINV_ORIG (in module forte2.integrals.libcint_utils) PTR_RINV_ZETA (in module forte2.integrals.libcint_utils) PTR_ZETA (in module forte2.integrals.libcint_utils) Q Q (forte2.props.mutual_correlation.MutualCorrelationAnalysis attribute) R R (forte2.mcopt.orbital_optimizer.OrbOptimizer attribute) (forte2.mcopt.orbital_optimizer.RelOrbOptimizer attribute) r_tol (forte2.base_classes.params.DavidsonLiuParams attribute) RADI_POWER (in module forte2.integrals.libcint_utils) random_unitary() (in module forte2.helpers.matrix_functions) 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) relax_maxiter (forte2.dsrg.dsrg_base.DSRGBase attribute) relax_reference (forte2.dsrg.dsrg_base.DSRGBase attribute) relax_tol (forte2.dsrg.dsrg_base.DSRGBase attribute) RelCI (class in forte2.ci.ci) RelCIBase (class in forte2.base_classes.ci_base) RelCISigmaBuilder (class in forte2._forte2) RelCISolver (class in forte2.ci.ci) RelDSRG_MRPT2 (class in forte2.dsrg.rel_dsrg_mrpt2) RelDSRG_MRPT2_Slow (class in forte2.dsrg.rel_dsrg_mrpt2_slow) RelOrbOptimizer (class in forte2.mcopt.orbital_optimizer) RelSlaterRules (class in forte2._forte2) RelState (class in forte2.state.state) remove() (forte2._forte2.DeterminantVector method) (forte2._forte2.SparseOperator method) (forte2._forte2.SparseOperatorList method) renormalize_3index (in module forte2.dsrg.utils) renormalize_3index() (in module forte2._forte2.dsrg_utils) renormalize_V_block (in module forte2.dsrg.utils) renormalize_V_block() (in module forte2._forte2.dsrg_utils) reset_eigensolver (forte2.ci.ci.RelCISolver attribute) reset_eigensolver() (forte2.base_classes.ci_base.CIBase method) (forte2.base_classes.ci_base.RelCIBase method) (forte2.ci.ci.CISolver method) (forte2.sci.sci.SelectedCISolver method) RestrictedMOIntegrals (class in forte2.jkbuilder.mointegrals) reverse() (forte2._forte2.SparseOperatorList method) RHF (class in forte2.scf.rhf) rng (forte2.orbitals.converters.SpinorUpcaster attribute) ROHF (class in forte2.scf.rohf) rotation_mat() (in module forte2.symmetry.sym_utils) row() (forte2.helpers.table.AsciiTable method) row_bg (forte2.helpers.table.AsciiTable attribute) row_fg (forte2.helpers.table.AsciiTable attribute) ROW_Z_START (in module forte2.x2c.x2c) run() (forte2.base_classes.ci_base.CIBase method) (forte2.base_classes.ci_base.RelCIBase method) (forte2.ci.ci.CI method) (forte2.ci.ci.CISolver method) (forte2.ci.ci.RelCI method) (forte2.ci.ci.RelCISolver method) (forte2.dsrg.dsrg_base.DSRGBase method) (forte2.mcopt.mc_optimizer.MCOptimizerBase method) (forte2.orbitals.aset.ASET method) (forte2.orbitals.avas.AVAS method) (forte2.orbitals.converters.SpinorUpcaster method) (forte2.scf.scf_base.SCFBase method) (forte2.sci.sci.SelectedCI method) (forte2.sci.sci.SelectedCISolver method) (forte2.symmetry.mo_sym_detect.MOSymmetryDetector method) (forte2.symmetry.pg_sym_detect.PGSymmetryDetector method) S S (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) (forte2.x2c.x2c.X2CHelper attribute) save() (forte2.system.system.System method) SCFBase (class in forte2.scf.scf_base) sci_params (forte2.sci.sci.SelectedCISolver attribute) screening_criterion (forte2.base_classes.params.SelectedCIParams attribute) select_hbci() (forte2._forte2.SelectedCIHelper method) select_hbci_ref() (forte2._forte2.SelectedCIHelper method) SelectedCI (class in forte2.sci.sci) SelectedCIHelper (class in forte2._forte2) SelectedCIParams (class in forte2.base_classes.params) SelectedCISolver (class in forte2.sci.sci) selection_algorithm (forte2.base_classes.params.SelectedCIParams attribute) selection_method (forte2.orbitals.avas.AVAS attribute) selection_time() (forte2._forte2.SelectedCIHelper method) semi_canonicalize() (forte2.orbitals.semicanonicalizer.Semicanonicalizer method) semicanonicalize_active (forte2.orbitals.aset.ASET attribute) semicanonicalize_frozen (forte2.orbitals.aset.ASET attribute) Semicanonicalizer (class in forte2.orbitals.semicanonicalizer) sep_major (forte2.helpers.table.AsciiTable attribute) sep_minor (forte2.helpers.table.AsciiTable attribute) serialize() (forte2._forte2.ints.Basis method) set_algorithm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.RelCISigmaBuilder method) set_c() (forte2._forte2.SelectedCIHelper method) set_coefficient() (forte2._forte2.SparseOperator method) set_coefficients() (forte2._forte2.SparseOperatorList method) set_energies() (forte2._forte2.SelectedCIHelper method) set_energy_correction() (forte2._forte2.SelectedCIHelper method) set_frozen_annihilation() (forte2._forte2.SelectedCIHelper method) set_frozen_creation() (forte2._forte2.SelectedCIHelper method) set_Hamiltonian() (forte2._forte2.SelectedCIHelper method) set_ints (forte2.ci.ci.RelCISolver attribute) set_ints() (forte2.ci.ci.CISolver method) (forte2.sci.sci.SelectedCISolver method) set_log_level() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.CISpinAdapter method) (forte2.helpers.logger.LoggerConfig class method) (in module forte2._forte2) set_maxiter (forte2.ci.ci.RelCISolver attribute) set_maxiter() (forte2.ci.ci.CISolver method) set_memory() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.RelCISigmaBuilder method) set_na() (forte2._forte2.Determinant method) set_name() (forte2._forte2.ints.Basis method) set_nb() (forte2._forte2.Determinant method) set_num_batches_per_thread() (forte2._forte2.SelectedCIHelper method) set_num_threads() (forte2._forte2.SelectedCIHelper method) set_occ() (forte2._forte2.Configuration method) set_pt2_regularizer() (forte2._forte2.SelectedCIHelper method) set_rdms() (forte2.mcopt.orbital_optimizer.OrbOptimizer method) (forte2.mcopt.orbital_optimizer.RelOrbOptimizer method) set_screening_criterion() (forte2._forte2.SelectedCIHelper method) set_verbosity_level() (in module forte2.helpers.logger) setup() (forte2.helpers.logger.LoggerConfig class method) sf_1rdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper method) sf_1rdm_debug() (forte2._forte2.CISigmaBuilder method) sf_1trdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper method) sf_2cumulant() (forte2._forte2.CISigmaBuilder method) sf_2cumulant_debug() (forte2._forte2.CISigmaBuilder method) sf_2rdm() (forte2._forte2.CISigmaBuilder method) (forte2._forte2.SelectedCIHelper 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) sh_offset_aux (forte2.integrals.integrals.CInt3cBySlice attribute) sh_offset_prim (forte2.integrals.integrals.CInt3cBySlice attribute) Shell (class in forte2._forte2.ints) shell_first_and_size (forte2._forte2.ints.Basis property) shell_label() (in module forte2._forte2.ints) shell_label_to_lm() (in module forte2.system.basis_utils) shell_offsets (forte2._forte2.ints.Basis property) sigma (forte2.orbitals.avas.AVAS attribute) sign_mask() (forte2._forte2.SQOperatorString method) simple_grid() (in module forte2.orbitals.cube_generator) size (forte2._forte2.ints.Basis property) (forte2._forte2.ints.Shell property) (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) SlaterRules (class in forte2._forte2) slice() (forte2._forte2.SparseOperatorList method) snso_type (forte2.system.system.System attribute) snso_type_override (forte2.orbitals.converters.SpinorUpcaster 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) SO_TYPE_OF (in module forte2.integrals.libcint_utils) solve() (forte2.helpers.davidsonliu.DavidsonLiuSolver method) solve_dsrg() (forte2.dsrg.dsrg_base.DSRGBase method) (forte2.dsrg.dsrg_mrpt2.DSRG_MRPT2 method) (forte2.dsrg.rel_dsrg_mrpt2.RelDSRG_MRPT2 method) (forte2.dsrg.rel_dsrg_mrpt2_slow.RelDSRG_MRPT2_Slow method) spacing (forte2.orbitals.cube_generator.CubeGenerator 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) SpinorbitalIntegrals (class in forte2.jkbuilder.mointegrals) spinorbitals (forte2.jkbuilder.mointegrals.SpinorbitalIntegrals attribute) SpinorUpcaster (class in forte2.orbitals.converters) sqop() (in module forte2._forte2) SQOperatorString (class in forte2._forte2) 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) store_B_nPm (forte2.jkbuilder.jkbuilder.FockBuilder 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) SYMMETRIC (in module forte2.integrals.libcint_utils) 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.integrals.integrals.CInt3cBySlice attribute) (forte2.jkbuilder.jkbuilder.FockBuilder attribute) (forte2.jkbuilder.jkbuilder.FockBuilderOTF 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) (forte2.x2c.x2c.X2CHelper attribute) SystemMixin (class in forte2.base_classes.mixins) T t (forte2.system.system.HubbardModel attribute) T (forte2.x2c.x2c.X2CHelper attribute) test_relaxation_convergence() (forte2.dsrg.dsrg_base.DSRGBase method) to_operator() (forte2._forte2.SparseOperatorList method) to_spinorbital_basis() (forte2.state.mo_space.MOSpace method) tol (forte2.symmetry.mo_sym_detect.MOSymmetryDetector attribute) (forte2.symmetry.pg_sym_detect.PGSymmetryDetector attribute) (forte2.system.geom_utils.GeometryHelper attribute) total_width (forte2.helpers.table.AsciiTable attribute) triplet_index_aab() (in module forte2._forte2.cpp_helpers) triplet_index_abb() (in module forte2._forte2.cpp_helpers) triplet_index_gt() (in module forte2._forte2.cpp_helpers) twice_ms (forte2.state.state.State attribute) two_component (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) (forte2.jkbuilder.jkbuilder.FockBuilderOTF method) two_electron_integrals_block_spinor() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF method) two_electron_integrals_gen_block() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF method) two_electron_integrals_gen_block_spinor() (forte2.jkbuilder.jkbuilder.FockBuilder method) (forte2.jkbuilder.jkbuilder.FockBuilderOTF 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) update_frozen_orbitals() (forte2.state.mo_space.MOSpace method) use_color (forte2.helpers.table.AsciiTable attribute) use_gaussian_charges (forte2.system.system.System attribute) V V (forte2.x2c.x2c.X2CHelper attribute) var_threshold (forte2.base_classes.params.SelectedCIParams attribute) W W (forte2.x2c.x2c.X2CHelper attribute) 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) write_cubes() (forte2.orbitals.cube_generator.CubeGenerator method) write_orbital_cubes() (in module forte2.orbitals.cube_generator) X x2c_type (forte2.system.system.System attribute) (forte2.x2c.x2c.X2CHelper attribute) x2c_type_override (forte2.orbitals.converters.SpinorUpcaster attribute) X2CHelper (class in forte2.x2c.x2c) xbasis (forte2.x2c.x2c.X2CHelper 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) Γ Γ1 (forte2.props.mutual_correlation.MutualCorrelationAnalysis attribute) Λ λaa (forte2.props.mutual_correlation.MutualCorrelationAnalysis attribute) λab (forte2.props.mutual_correlation.MutualCorrelationAnalysis attribute) λbb (forte2.props.mutual_correlation.MutualCorrelationAnalysis attribute)
