Index _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | R | S | T | U | V | W | X | Y | Z _ __init__() (diffpes.types.ArpesSpectrum method) (diffpes.types.ArtifactRef method) (diffpes.types.BandStructure method) (diffpes.types.CertificateDiff method) (diffpes.types.CertificationClaim method) (diffpes.types.CertificationContext method) (diffpes.types.CertifiedResult method) (diffpes.types.CompositionReport method) (diffpes.types.ConventionRef method) (diffpes.types.CrystalGeometry method) (diffpes.types.DensityOfStates method) (diffpes.types.DependencyMap method) (diffpes.types.DerivativeEvidence method) (diffpes.types.DiagonalizedBands method) (diffpes.types.DomainPredicate method) (diffpes.types.DomainResult method) (diffpes.types.EvidenceRef method) (diffpes.types.EvidenceReport method) (diffpes.types.ExecutionManifest method) (diffpes.types.experiment.ExperimentGeometry method) (diffpes.types.ExperimentGeometry method) (diffpes.types.ForwardCertificate method) (diffpes.types.ForwardModelSpec method) (diffpes.types.FullDensityOfStates method) (diffpes.types.HandshakeReport method) (diffpes.types.InformationSpectrum method) (diffpes.types.InformationState method) (diffpes.types.KGrid method) (diffpes.types.KPath method) (diffpes.types.kpath.KGrid method) (diffpes.types.kpath.KPath method) (diffpes.types.kpath.KPathInfo method) (diffpes.types.KPathInfo method) (diffpes.types.OrbitalBasis method) (diffpes.types.OrbitalProjection method) (diffpes.types.PolarizationConfig method) (diffpes.types.PolicyReport method) (diffpes.types.ProvenanceGraph method) (diffpes.types.ProvenanceReport method) (diffpes.types.RegisteredModel method) (diffpes.types.RegisteredTransformation method) (diffpes.types.RegistrationHandshake method) (diffpes.types.RegistryReport method) (diffpes.types.RegistrySnapshot method) (diffpes.types.ReproductionReport method) (diffpes.types.SelfEnergyConfig method) (diffpes.types.SensitivityMap method) (diffpes.types.SimulationParams method) (diffpes.types.SlaterParams method) (diffpes.types.SOCVolumetricData method) (diffpes.types.SpinBandStructure method) (diffpes.types.SpinOrbitalProjection method) (diffpes.types.TBModel method) (diffpes.types.TransformationContract method) (diffpes.types.TransformationRecord method) (diffpes.types.VerificationReport method) (diffpes.types.VolumetricData method) (diffpes.types.WaiverRecord method) (diffpes.types.WaiverReport method) (diffpes.types.WorkflowContext method) A achieved (diffpes.types.PolicyReport attribute) achieved_levels() (in module diffpes.certify) active (diffpes.types.SensitivityMap attribute) (diffpes.types.WaiverReport attribute) active_semantics (diffpes.types.InformationState attribute) aggregate_atoms() (in module diffpes.inout) apply_kpath_ticks() (in module diffpes.inout) apply_momentum_broadening() (in module diffpes.simul) ArpesSpectrum (class in diffpes.types) artifact_id (diffpes.types.ArtifactRef attribute) artifact_ref() (in module diffpes.certify) artifact_refs (diffpes.types.EvidenceRef attribute) ArtifactRef (class in diffpes.types) ArtifactResolver (in module diffpes.types) artifacts (diffpes.types.CertificationContext attribute) (diffpes.types.ForwardCertificate attribute) assumptions (diffpes.types.ForwardModelSpec attribute) atom_counts (diffpes.types.SOCVolumetricData attribute) (diffpes.types.VolumetricData attribute) attach_certificate_h5() (in module diffpes.inout) audit (diffpes.types.CertificateDiff attribute) author (diffpes.types.WaiverRecord attribute) available_semantics (diffpes.types.CompositionReport attribute) B backend (diffpes.types.ExecutionManifest attribute) bands (diffpes.types.WorkflowContext attribute) BandStructure (class in diffpes.types) build_arpes_kmesh() (in module diffpes.tightb) (in module diffpes.tightb.kspace) build_bz_mesh() (in module diffpes.tightb) (in module diffpes.tightb.kspace) build_efield() (in module diffpes.simul) build_gaunt_table() (in module diffpes.maths) build_hamiltonian_k() (in module diffpes.tightb) build_kmesh_hv() (in module diffpes.tightb) (in module diffpes.tightb.kspace) build_kpath() (in module diffpes.tightb) (in module diffpes.tightb.kspace) build_polarization_vectors() (in module diffpes.simul) build_provenance() (in module diffpes.certify) byte_checksum (diffpes.types.ArtifactRef attribute) C canonical_json() (in module diffpes.certify) canonical_pytree() (in module diffpes.certify) certificate (diffpes.types.CertifiedResult attribute) certificate_checksum (diffpes.types.ForwardCertificate attribute) (diffpes.types.VerificationReport attribute) certificate_identity() (in module diffpes.inout) CertificateDiff (class in diffpes.types) CertificationClaim (class in diffpes.types) CertificationContext (class in diffpes.types) CertifiedResult (class in diffpes.types) certify_forward() (in module diffpes.certify) certify_forward_checked() (in module diffpes.certify) chain_setup() (in module tests.test_diffpes.test_simul.test_forward) charge (diffpes.types.SOCVolumetricData attribute) (diffpes.types.VolumetricData attribute) check_consistency() (in module diffpes.inout) check_ids (diffpes.types.CertificationContext attribute) checked (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) CheckFunction (in module diffpes.types) checksum (diffpes.types.RegistryReport attribute) (diffpes.types.RegistrySnapshot attribute) checksum_bytes() (in module diffpes.certify) checksum_chunks() (in module diffpes.certify) checksum_file() (in module diffpes.certify) checksum_pytree() (in module diffpes.certify) claim_checked (diffpes.types.PolicyReport attribute) claim_id (diffpes.types.CertificationClaim attribute) claim_ids (diffpes.types.WaiverRecord attribute) claim_in_domain (diffpes.types.PolicyReport attribute) claim_passed (diffpes.types.PolicyReport attribute) claims (diffpes.types.ForwardCertificate attribute) clear_dependency_cache() (in module diffpes.certify) coefficients (diffpes.types.SelfEnergyConfig attribute) (diffpes.types.SlaterParams attribute) comment (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) compatible (diffpes.types.EvidenceReport attribute) complete (diffpes.types.HandshakeReport attribute) compose_transformations() (in module diffpes.certify) CompositionReport (class in diffpes.types) compute_oam() (in module diffpes.simul) condition_estimate (diffpes.types.DerivativeEvidence attribute) (diffpes.types.InformationSpectrum attribute) content_checksum (diffpes.types.ArtifactRef attribute) contract (diffpes.types.RegisteredTransformation attribute) convention_id (diffpes.types.ConventionRef attribute) convention_refs (diffpes.types.RegistrationHandshake attribute) ConventionRef (class in diffpes.types) conventions (diffpes.types.ForwardModelSpec attribute) coordinate_mode (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) coords (diffpes.types.SOCVolumetricData attribute) (diffpes.types.VolumetricData attribute) CrystalGeometry (class in diffpes.types) D DensityOfStates (class in diffpes.types) dependencies (diffpes.types.ForwardCertificate attribute) dependency_cache_info() (in module diffpes.certify) dependency_map() (in module diffpes.certify) DependencyMap (class in diffpes.types) derivative_evidence() (in module diffpes.certify) derivative_residuals (diffpes.types.DerivativeEvidence attribute) DerivativeEvidence (class in diffpes.types) derivatives (diffpes.types.ForwardCertificate attribute) destroyed_information (diffpes.types.CompositionReport attribute) (diffpes.types.InformationState attribute) destroys (diffpes.types.TransformationContract attribute) (diffpes.types.TransformationRecord attribute) detector_angles_to_kpar() (in module diffpes.simul) detector_rotation() (in module diffpes.simul) deterministic (diffpes.types.ExecutionManifest attribute) diagonalize_single_k() (in module diffpes.tightb) diagonalize_tb() (in module diffpes.tightb) DiagonalizedBands (class in diffpes.types) diff_certificates() (in module diffpes.certify) differentiable_paths (diffpes.types.ForwardModelSpec attribute) diffpes.certify module diffpes.inout module diffpes.maths module diffpes.radial module diffpes.simul module diffpes.tightb module diffpes.tightb.kspace module diffpes.types module diffpes.types.experiment module diffpes.types.kpath module diffpes.utils module dipole_intensities_all_orbitals() (in module diffpes.maths) dipole_intensity_orbital() (in module diffpes.maths) dipole_matrix_element_single() (in module diffpes.maths) dipole_matrix_elements() (in module diffpes.simul) domain (diffpes.types.ForwardModelSpec attribute) DomainPredicate (class in diffpes.types) DomainResult (class in diffpes.types) domains (diffpes.types.ForwardCertificate attribute) dos (diffpes.types.WorkflowContext attribute) E effective_information() (in module diffpes.certify) effective_rank (diffpes.types.DerivativeEvidence attribute) (diffpes.types.InformationSpectrum attribute) eigenvalues (diffpes.types.BandStructure attribute) (diffpes.types.DiagonalizedBands attribute) eigenvalues_down (diffpes.types.SpinBandStructure attribute) eigenvalues_up (diffpes.types.SpinBandStructure attribute) eigenvector_orbital_weights() (in module diffpes.tightb) eigenvectors (diffpes.types.DiagonalizedBands attribute) emission_angles() (in module diffpes.simul) energy (diffpes.types.DensityOfStates attribute) (diffpes.types.FullDensityOfStates attribute) energy_axis (diffpes.types.ArpesSpectrum attribute) energy_max (diffpes.types.SimulationParams attribute) energy_min (diffpes.types.SimulationParams attribute) energy_nodes (diffpes.types.SelfEnergyConfig attribute) energy_resolution_ev (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) environment (diffpes.types.CertificateDiff attribute) environment_checksum (diffpes.types.ExecutionManifest attribute) errors (diffpes.types.CompositionReport attribute) (diffpes.types.ProvenanceReport attribute) (diffpes.types.RegistryReport attribute) (diffpes.types.WaiverReport attribute) evaluate_claim() (in module diffpes.certify) evaluate_domain() (in module diffpes.certify) evaluate_evidence() (in module diffpes.certify) evaluate_policy() (in module diffpes.certify) evaluate_self_energy() (in module diffpes.simul) evidence (diffpes.types.CertificationContext attribute) (diffpes.types.ForwardCertificate attribute) evidence_id (diffpes.types.EvidenceRef attribute) (diffpes.types.EvidenceReport attribute) evidence_ids (diffpes.types.CertificationClaim attribute) (diffpes.types.RegistrationHandshake attribute) evidence_valid (diffpes.types.VerificationReport attribute) EvidenceRef (class in diffpes.types) EvidenceReport (class in diffpes.types) execute_tb_radial() (in module diffpes.certify) execution_id (diffpes.types.ExecutionManifest attribute) (diffpes.types.ReproductionReport attribute) ExecutionManifest (class in diffpes.types) executor (diffpes.types.RegisteredModel attribute) ExperimentGeometry (class in diffpes.types) (class in diffpes.types.experiment) expires_at_utc (diffpes.types.WaiverRecord attribute) explain_claim() (in module diffpes.certify) expression_id (diffpes.types.DomainPredicate attribute) extensions_json (diffpes.types.ForwardCertificate attribute) external_inputs (diffpes.types.ProvenanceGraph attribute) F faddeeva() (in module diffpes.utils) fd_correct (diffpes.types.DerivativeEvidence attribute) fermi_dirac() (in module diffpes.simul) fermi_energy (diffpes.types.BandStructure attribute) (diffpes.types.DensityOfStates attribute) (diffpes.types.DiagonalizedBands attribute) (diffpes.types.FullDensityOfStates attribute) (diffpes.types.SpinBandStructure attribute) fidelity (diffpes.types.SimulationParams attribute) filesystem_artifact_resolver() (in module diffpes.certify) final_state_k_inv_ang() (in module diffpes.simul) finalize_certificate() (in module diffpes.inout) finite (diffpes.types.DerivativeEvidence attribute) first_bz_mask() (in module diffpes.tightb) (in module diffpes.tightb.kspace) ForwardCertificate (class in diffpes.types) ForwardModelSpec (class in diffpes.types) freeze_registry() (in module diffpes.certify) frozen (diffpes.types.RegistryReport attribute) FullDensityOfStates (class in diffpes.types) G gamma (diffpes.types.SimulationParams attribute) gaunt_lookup() (in module diffpes.maths) gaussian() (in module diffpes.simul) get_check() (in module diffpes.certify) get_model() (in module diffpes.certify) get_transformation() (in module diffpes.certify) graph_checksum (diffpes.types.ProvenanceGraph attribute) (diffpes.types.ProvenanceReport attribute) grid (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) grid_shape (diffpes.types.SOCVolumetricData attribute) (diffpes.types.VolumetricData attribute) H HandshakeReport (class in diffpes.types) heuristic_weights() (in module diffpes.simul) hopping_indices (diffpes.types.TBModel attribute) hopping_params (diffpes.types.TBModel attribute) hydrogenic_radial() (in module diffpes.radial) I identical (diffpes.types.CertificateDiff property) implementation_ref (diffpes.types.ForwardModelSpec attribute) in_domain (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) incidence_phi (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) incidence_theta (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) independent (diffpes.types.EvidenceRef attribute) information (diffpes.types.ForwardCertificate attribute) (diffpes.types.ProvenanceGraph attribute) information_spectrum() (in module diffpes.certify) InformationSpectrum (class in diffpes.types) InformationState (class in diffpes.types) initial_semantics (diffpes.types.ProvenanceGraph attribute) inner_potential_ev (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) input_checksums (diffpes.types.CertificationContext attribute) input_paths (diffpes.types.DependencyMap attribute) (diffpes.types.DerivativeEvidence attribute) (diffpes.types.InformationSpectrum attribute) (diffpes.types.SensitivityMap attribute) integrated_dos_down (diffpes.types.FullDensityOfStates attribute) integrated_dos_up (diffpes.types.FullDensityOfStates attribute) intensity (diffpes.types.ArpesSpectrum attribute) introduces (diffpes.types.TransformationContract attribute) (diffpes.types.TransformationRecord attribute) invalidated_claims (diffpes.types.CompositionReport attribute) (diffpes.types.InformationState attribute) invalidated_claims() (in module diffpes.certify) invalidates_claims (diffpes.types.TransformationContract attribute) (diffpes.types.TransformationRecord attribute) issued_at_utc (diffpes.types.WaiverRecord attribute) iter_canonical_pytree_chunks() (in module diffpes.certify) J jax_pure (diffpes.types.TransformationContract attribute) jvp_probes (diffpes.types.DerivativeEvidence attribute) K KGrid (class in diffpes.types) (class in diffpes.types.kpath) kinetic_energy_ev() (in module diffpes.simul) kpar_to_detector_angles() (in module diffpes.simul) KPath (class in diffpes.types) (class in diffpes.types.kpath) kpath (diffpes.types.WorkflowContext attribute) kpath_arc_length() (in module diffpes.tightb) (in module diffpes.tightb.kspace) KPathInfo (class in diffpes.types) (class in diffpes.types.kpath) kpoint_weights (diffpes.types.BandStructure attribute) (diffpes.types.SpinBandStructure attribute) kpoints (diffpes.types.BandStructure attribute) (diffpes.types.DiagonalizedBands attribute) (diffpes.types.KGrid attribute) (diffpes.types.KPath attribute) (diffpes.types.kpath.KGrid attribute) (diffpes.types.kpath.KPath attribute) (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) (diffpes.types.SpinBandStructure attribute) kpoints_cart_to_frac() (in module diffpes.tightb) (in module diffpes.tightb.kspace) kpoints_frac_to_cart() (in module diffpes.tightb) (in module diffpes.tightb.kspace) kz (diffpes.types.KGrid attribute) (diffpes.types.KPath attribute) (diffpes.types.kpath.KGrid attribute) (diffpes.types.kpath.KPath attribute) kz_from_inner_potential() (in module diffpes.simul) L l_values (diffpes.types.OrbitalBasis attribute) label_indices (diffpes.types.KPath attribute) (diffpes.types.kpath.KPath attribute) (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) labels (diffpes.types.KPath attribute) (diffpes.types.kpath.KPath attribute) (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) (diffpes.types.OrbitalBasis attribute) lattice (diffpes.types.CrystalGeometry attribute) (diffpes.types.SOCVolumetricData attribute) (diffpes.types.VolumetricData attribute) lattice_vectors (diffpes.types.TBModel attribute) level_ids (diffpes.types.PolicyReport attribute) lineage() (in module diffpes.certify) linearized_forward() (in module diffpes.certify) list_band_scatter_presets() (in module diffpes.inout) list_checks() (in module diffpes.certify) list_handshakes() (in module diffpes.certify) list_models() (in module diffpes.certify) list_registered_models() (in module diffpes.certify) list_transformations() (in module diffpes.certify) load_certificate_h5() (in module diffpes.inout) load_certificate_json() (in module diffpes.inout) load_from_h5() (in module diffpes.inout) load_vasp_context() (in module diffpes.simul) locator (diffpes.types.ArtifactRef attribute) M m_values (diffpes.types.OrbitalBasis attribute) magnetization (diffpes.types.SOCVolumetricData attribute) (diffpes.types.VolumetricData attribute) magnetization_vector (diffpes.types.SOCVolumetricData attribute) make_1d_chain_model() (in module diffpes.types) make_arpes_spectrum() (in module diffpes.types) make_artifact_ref() (in module diffpes.types) make_band_structure() (in module diffpes.types) make_certificate_diff() (in module diffpes.types) make_certification_claim() (in module diffpes.types) make_certification_context() (in module diffpes.types) make_certified_result() (in module diffpes.types) make_composition_report() (in module diffpes.types) make_convention_ref() (in module diffpes.types) make_crystal_geometry() (in module diffpes.types) make_density_of_states() (in module diffpes.types) make_dependency_map() (in module diffpes.types) make_derivative_evidence() (in module diffpes.types) make_diagonalized_bands() (in module diffpes.types) make_domain_predicate() (in module diffpes.types) make_domain_result() (in module diffpes.types) make_evidence_ref() (in module diffpes.types) make_evidence_report() (in module diffpes.types) make_execution_manifest() (in module diffpes.types) make_expanded_simulation_params() (in module diffpes.types) make_experiment_geometry() (in module diffpes.types) (in module diffpes.types.experiment) make_forward_certificate() (in module diffpes.types) make_forward_model_spec() (in module diffpes.types) make_full_density_of_states() (in module diffpes.types) make_graphene_model() (in module diffpes.types) make_handshake_report() (in module diffpes.types) make_information_spectrum() (in module diffpes.types) make_information_state() (in module diffpes.types) make_kgrid() (in module diffpes.types) (in module diffpes.types.kpath) make_kpath() (in module diffpes.types) (in module diffpes.types.kpath) make_kpath_info() (in module diffpes.types) (in module diffpes.types.kpath) make_orbital_basis() (in module diffpes.types) make_orbital_projection() (in module diffpes.types) make_polarization_config() (in module diffpes.types) make_policy_report() (in module diffpes.types) make_provenance_graph() (in module diffpes.types) make_provenance_report() (in module diffpes.types) make_registered_model() (in module diffpes.types) make_registered_transformation() (in module diffpes.types) make_registration_handshake() (in module diffpes.types) make_registry_report() (in module diffpes.types) make_registry_snapshot() (in module diffpes.types) make_reproduction_report() (in module diffpes.types) make_self_energy_config() (in module diffpes.types) make_sensitivity_map() (in module diffpes.types) make_simulation_params() (in module diffpes.types) make_slater_params() (in module diffpes.types) make_soc_volumetric_data() (in module diffpes.types) make_spin_band_structure() (in module diffpes.types) make_spin_orbital_projection() (in module diffpes.types) make_tb_model() (in module diffpes.types) make_transformation_contract() (in module diffpes.types) make_transformation_record() (in module diffpes.types) make_verification_report() (in module diffpes.types) make_volumetric_data() (in module diffpes.types) make_waiver_record() (in module diffpes.types) make_waiver_report() (in module diffpes.types) make_workflow_context() (in module diffpes.types) manifest (diffpes.types.CertificationContext attribute) (diffpes.types.ForwardCertificate attribute) mapping_artifact_resolver() (in module diffpes.certify) margin (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) max_abs_error (diffpes.types.ReproductionReport attribute) max_rel_error (diffpes.types.ReproductionReport attribute) mean_free_path_ang (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) measured (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) (diffpes.types.EvidenceRef attribute) media_type (diffpes.types.ArtifactRef attribute) mesh_shape (diffpes.types.KGrid attribute) (diffpes.types.kpath.KGrid attribute) method (diffpes.types.DerivativeEvidence attribute) method_id (diffpes.types.EvidenceRef attribute) missing_ids (diffpes.types.HandshakeReport attribute) mode (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) (diffpes.types.SelfEnergyConfig attribute) model (diffpes.types.CertificationContext attribute) (diffpes.types.ForwardCertificate attribute) model_count (diffpes.types.RegistryReport attribute) model_id (diffpes.types.DependencyMap attribute) (diffpes.types.ForwardModelSpec attribute) model_ref (diffpes.types.ExecutionManifest attribute) model_refs (diffpes.types.RegistrationHandshake attribute) model_version (diffpes.types.ForwardModelSpec attribute) models (diffpes.types.RegistrySnapshot attribute) module diffpes.certify diffpes.inout diffpes.maths diffpes.radial diffpes.simul diffpes.tightb diffpes.tightb.kspace diffpes.types diffpes.types.experiment diffpes.types.kpath diffpes.utils tests.test_diffpes.test_certify.test_canonical tests.test_diffpes.test_certify.test_checks tests.test_diffpes.test_certify.test_checksums tests.test_diffpes.test_certify.test_contracts tests.test_diffpes.test_certify.test_dependencies tests.test_diffpes.test_certify.test_evidence tests.test_diffpes.test_certify.test_execution tests.test_diffpes.test_certify.test_inspect tests.test_diffpes.test_certify.test_models tests.test_diffpes.test_certify.test_policy tests.test_diffpes.test_certify.test_provenance tests.test_diffpes.test_certify.test_registry tests.test_diffpes.test_certify.test_reproduction tests.test_diffpes.test_certify.test_resolvers tests.test_diffpes.test_certify.test_scalability tests.test_diffpes.test_certify.test_waivers tests.test_diffpes.test_gradients_harness tests.test_diffpes.test_inout.test_certificate tests.test_diffpes.test_inout.test_chgcar tests.test_diffpes.test_inout.test_doscar tests.test_diffpes.test_inout.test_eigenval tests.test_diffpes.test_inout.test_hdf5 tests.test_diffpes.test_inout.test_hdf5_all_carriers tests.test_diffpes.test_inout.test_helpers tests.test_diffpes.test_inout.test_kpoints tests.test_diffpes.test_inout.test_plotting tests.test_diffpes.test_inout.test_poscar tests.test_diffpes.test_inout.test_procar tests.test_diffpes.test_maths.test_dipole tests.test_diffpes.test_maths.test_gaunt tests.test_diffpes.test_maths.test_rotations tests.test_diffpes.test_maths.test_safe tests.test_diffpes.test_maths.test_spherical_harmonics tests.test_diffpes.test_radial.test_bessel tests.test_diffpes.test_radial.test_integrate tests.test_diffpes.test_radial.test_wavefunctions tests.test_diffpes.test_simul.test_broadening tests.test_diffpes.test_simul.test_crosssections tests.test_diffpes.test_simul.test_expanded tests.test_diffpes.test_simul.test_forward tests.test_diffpes.test_simul.test_kinematics tests.test_diffpes.test_simul.test_oam tests.test_diffpes.test_simul.test_plan02_gates tests.test_diffpes.test_simul.test_polarization tests.test_diffpes.test_simul.test_resolution tests.test_diffpes.test_simul.test_self_energy tests.test_diffpes.test_simul.test_spectrum tests.test_diffpes.test_simul.test_tb_radial_gradients tests.test_diffpes.test_simul.test_workflow tests.test_diffpes.test_tightb.test_diagonalize tests.test_diffpes.test_tightb.test_hamiltonian tests.test_diffpes.test_tightb.test_kspace tests.test_diffpes.test_tightb.test_projections tests.test_diffpes.test_types.test_aliases tests.test_diffpes.test_types.test_bands tests.test_diffpes.test_types.test_certification tests.test_diffpes.test_types.test_constants tests.test_diffpes.test_types.test_context tests.test_diffpes.test_types.test_contracts tests.test_diffpes.test_types.test_dos tests.test_diffpes.test_types.test_experiment tests.test_diffpes.test_types.test_geometry tests.test_diffpes.test_types.test_inspection tests.test_diffpes.test_types.test_kpath tests.test_diffpes.test_types.test_params tests.test_diffpes.test_types.test_provenance tests.test_diffpes.test_types.test_radial_params tests.test_diffpes.test_types.test_self_energy tests.test_diffpes.test_types.test_tb_model tests.test_diffpes.test_types.test_volumetric tests.test_diffpes.test_utils.test_math momentum_resolution_inv_ang (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) N n_orbitals (diffpes.types.TBModel attribute) n_per_segment (diffpes.types.KPath attribute) (diffpes.types.kpath.KPath attribute) n_values (diffpes.types.OrbitalBasis attribute) natoms (diffpes.types.FullDensityOfStates attribute) node_id (diffpes.types.InformationState attribute) nondifferentiable_paths (diffpes.types.ForwardModelSpec attribute) num_kpoints (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) numerical (diffpes.types.CertificateDiff attribute) O oam (diffpes.types.OrbitalProjection attribute) (diffpes.types.SpinOrbitalProjection attribute) observable_id (diffpes.types.ForwardModelSpec attribute) orb_proj (diffpes.types.WorkflowContext attribute) orbital_basis (diffpes.types.SlaterParams attribute) (diffpes.types.TBModel attribute) orbital_coefficients() (in module diffpes.tightb) OrbitalBasis (class in diffpes.types) OrbitalProjection (class in diffpes.types) orphaned_inputs (diffpes.types.ProvenanceReport attribute) output_ids (diffpes.types.TransformationRecord attribute) output_paths (diffpes.types.DependencyMap attribute) output_projection_ids (diffpes.types.DerivativeEvidence attribute) (diffpes.types.SensitivityMap attribute) owner_id (diffpes.types.HandshakeReport attribute) (diffpes.types.RegistrationHandshake attribute) P pack_complex() (in module diffpes.utils) package_version (diffpes.types.ExecutionManifest attribute) packaged_model_card() (in module diffpes.certify) parameters_checksum (diffpes.types.TransformationRecord attribute) parameters_json (diffpes.types.ConventionRef attribute) parent_ids (diffpes.types.TransformationRecord attribute) parse_checksum() (in module diffpes.certify) passed (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) (diffpes.types.EvidenceReport attribute) pdos (diffpes.types.FullDensityOfStates attribute) phi (diffpes.types.PolarizationConfig attribute) photon_energy (diffpes.types.SimulationParams attribute) photon_energy_axis_ev (diffpes.types.KGrid attribute) (diffpes.types.kpath.KGrid attribute) photon_energy_ev (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) photon_wavevector() (in module diffpes.simul) plot_arpes_spectrum() (in module diffpes.inout) plot_arpes_with_kpath() (in module diffpes.inout) plot_band_scatter_preset() (in module diffpes.inout) plot_band_scatter_with_kpath() (in module diffpes.inout) points_per_segment (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) polarization (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) polarization_angle (diffpes.types.PolarizationConfig attribute) polarization_from_angles() (in module diffpes.simul) polarization_to_spherical() (in module diffpes.simul) polarization_type (diffpes.types.PolarizationConfig attribute) PolarizationConfig (class in diffpes.types) policy_id (diffpes.types.CertificationContext attribute) (diffpes.types.ForwardCertificate attribute) (diffpes.types.PolicyReport attribute) (diffpes.types.VerificationReport attribute) (diffpes.types.WaiverRecord attribute) policy_report (diffpes.types.ForwardCertificate attribute) (diffpes.types.VerificationReport attribute) PolicyReport (class in diffpes.types) positions (diffpes.types.CrystalGeometry attribute) precision_policy (diffpes.types.ExecutionManifest attribute) predicate_id (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainPredicate attribute) (diffpes.types.DomainResult attribute) prepare_certification() (in module diffpes.certify) prepare_projection() (in module diffpes.simul) preserves (diffpes.types.TransformationContract attribute) (diffpes.types.TransformationRecord attribute) produces (diffpes.types.TransformationContract attribute) projections (diffpes.types.OrbitalProjection attribute) (diffpes.types.SpinOrbitalProjection attribute) ProvenanceGraph (class in diffpes.types) ProvenanceReport (class in diffpes.types) R r_grid() (in module tests.test_diffpes.test_maths.test_dipole) radial_integral() (in module diffpes.radial) read_chgcar() (in module diffpes.inout) read_doscar() (in module diffpes.inout) read_eigenval() (in module diffpes.inout) read_kpoints() (in module diffpes.inout) read_poscar() (in module diffpes.inout) read_procar() (in module diffpes.inout) real_spherical_harmonic() (in module diffpes.maths) real_spherical_harmonics_all() (in module diffpes.maths) reason (diffpes.types.WaiverRecord attribute) reciprocal (diffpes.types.CrystalGeometry attribute) records (diffpes.types.ProvenanceGraph attribute) reduce_orbitals() (in module diffpes.inout) reference (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) (diffpes.types.EvidenceRef attribute) reference_derivatives (diffpes.types.DerivativeEvidence attribute) register_builtin_models() (in module diffpes.certify) register_check() (in module diffpes.certify) register_handshake() (in module diffpes.certify) register_model() (in module diffpes.certify) register_transformation() (in module diffpes.certify) RegisteredModel (class in diffpes.types) RegisteredTransformation (class in diffpes.types) registration_checksum (diffpes.types.RegisteredModel attribute) (diffpes.types.RegisteredTransformation attribute) RegistrationHandshake (class in diffpes.types) registry_manifest() (in module diffpes.certify) registry_snapshot() (in module diffpes.certify) RegistryReport (class in diffpes.types) RegistrySnapshot (class in diffpes.types) render_model_card() (in module diffpes.certify) reproduce_forward() (in module diffpes.certify) reproduced (diffpes.types.ReproductionReport attribute) ReproductionReport (class in diffpes.types) require_active_waivers() (in module diffpes.certify) required_claim_ids (diffpes.types.PolicyReport attribute) requires (diffpes.types.TransformationContract attribute) residual (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) (diffpes.types.EvidenceRef attribute) residual_norm (diffpes.types.EvidenceReport attribute) resolve_artifact() (in module diffpes.certify) resolved (diffpes.types.EvidenceReport attribute) result_checksum (diffpes.types.ReproductionReport attribute) result_checksum() (in module diffpes.certify) right_singular_vectors (diffpes.types.InformationSpectrum attribute) rodrigues_rotation() (in module diffpes.maths) role (diffpes.types.ArtifactRef attribute) roots (diffpes.types.ProvenanceReport attribute) rotate_frame_vectors() (in module diffpes.simul) rotate_polarization_grid() (in module diffpes.simul) run_vasp_workflow() (in module diffpes.simul) S safe_arccos() (in module diffpes.maths) safe_arctan2() (in module diffpes.maths) safe_divide() (in module diffpes.maths) safe_log() (in module diffpes.maths) safe_norm() (in module diffpes.maths) safe_power() (in module diffpes.maths) safe_sqrt() (in module diffpes.maths) sample_azimuth (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) sample_certificate() (in module tests.test_diffpes.test_inout.test_certificate) save_certificate_json() (in module diffpes.inout) save_to_h5() (in module diffpes.inout) scales (diffpes.types.DerivativeEvidence attribute) (diffpes.types.SensitivityMap attribute) schema_version (diffpes.types.ExecutionManifest attribute) scientific (diffpes.types.CertificateDiff attribute) segments (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) select_atoms() (in module diffpes.inout) SelfEnergyConfig (class in diffpes.types) semantic_checksum (diffpes.types.ArtifactRef attribute) semantic_checksum() (in module diffpes.certify) sensitivities (diffpes.types.ForwardCertificate attribute) (diffpes.types.SensitivityMap attribute) sensitivity_map() (in module diffpes.certify) SensitivityMap (class in diffpes.types) severity (diffpes.types.DomainPredicate attribute) severity_code (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) shift (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) sigma (diffpes.types.SimulationParams attribute) simulate_advanced() (in module diffpes.simul) simulate_advanced_expanded() (in module diffpes.simul) simulate_basic() (in module diffpes.simul) simulate_basic_expanded() (in module diffpes.simul) simulate_basicplus() (in module diffpes.simul) simulate_basicplus_expanded() (in module diffpes.simul) simulate_context() (in module diffpes.simul) simulate_expanded() (in module diffpes.simul) simulate_expert() (in module diffpes.simul) simulate_expert_expanded() (in module diffpes.simul) simulate_novice() (in module diffpes.simul) simulate_novice_expanded() (in module diffpes.simul) simulate_soc() (in module diffpes.simul) simulate_soc_expanded() (in module diffpes.simul) simulate_tb_radial() (in module diffpes.simul) SimulationParams (class in diffpes.types) singular_values (diffpes.types.DerivativeEvidence attribute) (diffpes.types.InformationSpectrum attribute) slater_radial() (in module diffpes.radial) SlaterParams (class in diffpes.types) slit (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) SOCVolumetricData (class in diffpes.types) source_checksum (diffpes.types.ExecutionManifest attribute) source_type (diffpes.types.EvidenceRef attribute) spec (diffpes.types.RegisteredModel attribute) species (diffpes.types.CrystalGeometry attribute) spherical_bessel_jl() (in module diffpes.radial) spin (diffpes.types.OrbitalProjection attribute) (diffpes.types.SpinOrbitalProjection attribute) SpinBandStructure (class in diffpes.types) SpinOrbitalProjection (class in diffpes.types) started_at_utc (diffpes.types.ExecutionManifest attribute) structural (diffpes.types.DependencyMap attribute) structure_valid (diffpes.types.VerificationReport attribute) subject_id (diffpes.types.CertificationClaim attribute) summarize_certificate() (in module diffpes.certify) summary (diffpes.types.CertificateDiff property) symbols (diffpes.types.SOCVolumetricData attribute) (diffpes.types.VolumetricData attribute) T tb_radial_model_spec() (in module diffpes.certify) TBModel (class in diffpes.types) temperature (diffpes.types.SimulationParams attribute) temperature_k (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) terminal_outputs (diffpes.types.ProvenanceReport attribute) test_1s_matches_analytic_expression__with_jit() (tests.test_diffpes.test_radial.test_wavefunctions.TestHydrogenicRadial method) test_1s_matches_analytic_expression__without_jit() (tests.test_diffpes.test_radial.test_wavefunctions.TestHydrogenicRadial method) test_2d_input__with_jit() (tests.test_diffpes.test_utils.test_math.TestZscoreNormalize method) test_2d_input__without_jit() (tests.test_diffpes.test_utils.test_math.TestZscoreNormalize method) test_2p_is_zero_at_origin__with_jit() (tests.test_diffpes.test_radial.test_wavefunctions.TestHydrogenicRadial method) test_2p_is_zero_at_origin__without_jit() (tests.test_diffpes.test_radial.test_wavefunctions.TestHydrogenicRadial method) test_abs_m_exceeds_j_returns_zero() (tests.test_diffpes.test_maths.test_gaunt.TestWigner3jSelectionRules method) test_active_interval_is_valid() (tests.test_diffpes.test_certify.test_waivers.TestValidateWaiver method) test_aggregate_all() (tests.test_diffpes.test_inout.test_helpers.TestAggregateAtoms method) test_aggregate_subset() (tests.test_diffpes.test_inout.test_helpers.TestAggregateAtoms method) test_all_carriers_round_trip_bitwise() (in module tests.test_diffpes.test_inout.test_hdf5_all_carriers) test_all_non_negative() (tests.test_diffpes.test_maths.test_dipole.TestDipoleIntensitiesAllOrbitals method) test_all_nonnegative() (tests.test_diffpes.test_simul.test_polarization.TestDipoleMatrixElements method) test_all_positive__with_jit() (tests.test_diffpes.test_simul.test_crosssections.TestYehLindauWeights method) test_all_positive__without_jit() (tests.test_diffpes.test_simul.test_crosssections.TestYehLindauWeights method) test_angle_round_trip() (tests.test_diffpes.test_simul.test_kinematics.TestKparToDetectorAngles method) test_angular_momentum_equals_n_raises() (tests.test_diffpes.test_radial.test_wavefunctions.TestHydrogenicRadialErrors method) test_applies_labels_to_projected_bands() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterWithKpath method) test_array_canonicalization_retains_dtype_shape_and_complex_values() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalPytree method) test_artifact_ref_separates_byte_content_and_semantics() (tests.test_diffpes.test_certify.test_checksums.TestArtifactRef method) test_at_20_eV__with_jit() (tests.test_diffpes.test_simul.test_crosssections.TestYehLindauWeights method) test_at_20_eV__without_jit() (tests.test_diffpes.test_simul.test_crosssections.TestYehLindauWeights method) test_at_fermi_level__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_at_fermi_level__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_audit_fields_do_not_change_scientific_identity() (tests.test_diffpes.test_inout.test_certificate.TestCertificateIdentity method) test_automatic_grid_too_few_values_raises() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_automatic_mode() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpoints method) test_automatic_shift_too_few_values_raises() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_axis_and_angle_gradients_match_finite_differences() (tests.test_diffpes.test_maths.test_rotations.TestRodriguesRotation method) test_band_mismatch() (tests.test_diffpes.test_inout.test_helpers.TestCheckConsistency method) test_band_scatter_with_kpath() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterPreset method) test_boundary_gradients_match_fd_plateau__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_boundary_gradients_match_fd_plateau__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_broadcasting_and_sign_symmetry() (tests.test_diffpes.test_maths.test_safe.TestSafeDivide method) test_builds_identical_empty_difference() (tests.test_diffpes.test_types.test_inspection.TestMakeCertificateDiff method) test_builtin_registration_is_idempotent() (tests.test_diffpes.test_certify.test_models.TestRegisterBuiltinModels method) test_builtin_registry_has_no_packaged_drift() (tests.test_diffpes.test_certify.test_registry.TestValidateRegistryManifest method) test_canonical_json_distinguishes_list_tuple_null_and_absent() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalJson method) test_canonical_json_golden_record_and_mapping_order() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalJson method) test_canonical_record_is_stable_in_a_fresh_process() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalPytree method) test_canonical_text_normalizes_unicode_and_rejects_key_collision() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalJson method) test_card_contains_exact_model_identity() (tests.test_diffpes.test_certify.test_registry.TestRenderModelCard method) test_cardinal_directions_and_normal_emission() (tests.test_diffpes.test_simul.test_kinematics.TestEmissionAngles method) test_carrier_gradient_smoke_chain() (tests.test_diffpes.test_simul.test_tb_radial_gradients.TestTBRadialCarrierGradients method) test_cartesian_coordinates_transform() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_casts_explicit_coefficients_to_float64() (tests.test_diffpes.test_types.test_radial_params.TestMakeSlaterParams method) test_certificate_rejects_cross_record_inconsistency() (tests.test_diffpes.test_types.test_certification.TestMakeForwardCertificate method) test_certified_envelope_preserves_primal_jvp_and_vjp() (tests.test_diffpes.test_types.test_certification.TestMakeCertifiedResult method) test_changed_claim_residual_is_detected() (tests.test_diffpes.test_certify.test_execution.TestVerifyCertificate method) test_changed_content_is_rejected() (tests.test_diffpes.test_certify.test_resolvers.TestResolveArtifact method) test_changed_expected_result_reports_failure() (tests.test_diffpes.test_certify.test_reproduction.TestReproduceForward method) test_changed_policy_truth_table_is_detected() (tests.test_diffpes.test_certify.test_execution.TestVerifyCertificate method) test_channel_rows_share_energy_shape() (tests.test_diffpes.test_types.test_constants.TestCrossSectionTables method) test_charge_only() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcar method) test_charge_with_magnetization() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcar method) test_check_grads_semantics_anchor() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_checksum_is_typed_versioned_and_streaming_stable() (tests.test_diffpes.test_certify.test_checksums.TestChecksumChunks method) test_checksum_round_trip() (tests.test_diffpes.test_certify.test_checksums.TestParseChecksum method) test_circular_polarization() (tests.test_diffpes.test_simul.test_spectrum.TestSimulateExpert method) test_claim_retains_differentiable_margin() (tests.test_diffpes.test_certify.test_evidence.TestEvaluateClaim method) test_clear_removes_entries_and_counters() (tests.test_diffpes.test_certify.test_dependencies.TestClearDependencyCache method) test_closed_form_truths() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_combined_plot() (tests.test_diffpes.test_inout.test_plotting.TestPlotArpesWithKpath method) test_common_zeta_gradient_matches_v01_fixture() (tests.test_diffpes.test_simul.test_tb_radial_gradients.TestTBRadialBaselineGradient method) test_compile_count_tracks_only_static_changes() (tests.test_diffpes.test_simul.test_plan02_gates.TestNoviceScalability method) test_compiled_quadratic_certificate() (tests.test_diffpes.test_certify.test_execution.TestVerifyCertificate method) test_complete_graph_has_traced_numerical_leaves() (tests.test_diffpes.test_types.test_certification.TestForwardcertificate method) test_complete_result_round_trips_through_filter_jit() (tests.test_diffpes.test_types.test_certification.TestCertifiedresult method) test_complex_eigenvectors_give_modulus_squared() (tests.test_diffpes.test_tightb.test_projections.TestEigenvectorOrbitalWeights method) test_complex_gaunt_zero_w3j_000_returns_zero() (tests.test_diffpes.test_maths.test_gaunt.TestWigner3jSelectionRules method) test_complex_output_keeps_both_real_coordinates() (tests.test_diffpes.test_certify.test_execution.TestCertifyForward method) test_complex_step_derivative() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_composes_the_free_electron_kz_rows() (tests.test_diffpes.test_tightb.test_kspace.TestBuildKmeshHv method) test_composition_propagates_information_loss_and_invalidations() (tests.test_diffpes.test_certify.test_contracts.TestComposeTransformations method) test_compression_flags_applied_to_arrays() (tests.test_diffpes.test_inout.test_hdf5.TestDatasetFlags method) test_compression_opts_without_compression_raises() (tests.test_diffpes.test_inout.test_hdf5.TestDatasetFlags method) test_computes_cubic_reciprocal_lattice() (tests.test_diffpes.test_types.test_geometry.TestMakeCrystalGeometry method) test_conservation() (tests.test_diffpes.test_simul.test_resolution.TestApplyMomentumBroadening method) test_consistent_inputs() (tests.test_diffpes.test_inout.test_helpers.TestCheckConsistency method) test_constant_gradient() (tests.test_diffpes.test_simul.test_self_energy.TestEvaluateSelfEnergy method) test_constant_input__with_jit() (tests.test_diffpes.test_utils.test_math.TestZscoreNormalize method) test_constant_input__without_jit() (tests.test_diffpes.test_utils.test_math.TestZscoreNormalize method) test_constant_mode() (tests.test_diffpes.test_simul.test_self_energy.TestEvaluateSelfEnergy method) test_constructs_aligned_spin_channels() (tests.test_diffpes.test_types.test_bands.TestMakeSpinBandStructure method) test_constructs_chain_connectivity() (tests.test_diffpes.test_types.test_tb_model.TestMake1dChainModel method) test_constructs_constant_default() (tests.test_diffpes.test_types.test_self_energy.TestMakeSelfEnergyConfig method) test_constructs_documented_defaults() (tests.test_diffpes.test_types.test_params.TestMakeSimulationParams method) test_constructs_expected_shapes() (tests.test_diffpes.test_types.test_tb_model.TestMakeDiagonalizedBands method) test_constructs_hopping_array() (tests.test_diffpes.test_types.test_tb_model.TestMakeTBModel method) test_constructs_in_both_execution_modes__with_jit() (tests.test_diffpes.test_types.test_dos.TestMakeDensityOfStates method) test_constructs_in_both_execution_modes__without_jit() (tests.test_diffpes.test_types.test_dos.TestMakeDensityOfStates method) test_constructs_polynomial_mode() (tests.test_diffpes.test_types.test_self_energy.TestMakeSelfEnergyConfig method) test_constructs_spectrum_shapes() (tests.test_diffpes.test_types.test_bands.TestMakeArpesSpectrum method) test_constructs_standard_states() (tests.test_diffpes.test_simul.test_polarization.TestPolarizationFromAngles method) test_constructs_two_orbital_model() (tests.test_diffpes.test_types.test_tb_model.TestMakeGrapheneModel method) test_constructs_uniform_weights__with_jit() (tests.test_diffpes.test_types.test_bands.TestMakeBandStructure method) test_constructs_uniform_weights__without_jit() (tests.test_diffpes.test_types.test_bands.TestMakeBandStructure method) test_constructs_unpolarized_default() (tests.test_diffpes.test_types.test_params.TestMakePolarizationConfig method) test_context_binds_exact_model_identity() (tests.test_diffpes.test_certify.test_execution.TestPrepareCertification method) test_context_cross_validates_model_identity() (tests.test_diffpes.test_types.test_certification.TestMakeCertificationContext method) test_continuous_claim_evidence_is_differentiable() (tests.test_diffpes.test_types.test_certification.TestMakeCertificationClaim method) test_contract_identity_and_version_are_validated() (tests.test_diffpes.test_certify.test_contracts.TestValidateContract method) test_contracts_are_sorted() (tests.test_diffpes.test_certify.test_registry.TestListTransformations method) test_contradictory_contract_is_rejected() (tests.test_diffpes.test_certify.test_contracts.TestValidateContract method) test_converts_absolute_anchors_once() (tests.test_diffpes.test_tightb.test_kspace.TestBuildKpath method) test_correct_shape() (tests.test_diffpes.test_tightb.test_hamiltonian.TestBuildHamiltonianK method) test_cosine_dispersion() (tests.test_diffpes.test_tightb.test_hamiltonian.TestMake1DChainModel method) test_crosses_a_compiled_boundary_as_one_carrier() (tests.test_diffpes.test_types.test_experiment.TestExperimentGeometry method) test_current_minor_rejects_unknown_structural_field() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateJson method) test_cycle_is_rejected_and_remains_inspectable_in_nonstrict_mode() (tests.test_diffpes.test_certify.test_provenance.TestBuildProvenance method) test_dag_is_topological_and_propagates_losses_and_claims() (tests.test_diffpes.test_certify.test_provenance.TestEffectiveInformation method) test_declared_byte_identity_requires_source_bytes() (tests.test_diffpes.test_certify.test_resolvers.TestResolveArtifact method) test_deep_below_fermi__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_deep_below_fermi__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_degree_conversion_matches_core_advanced() (tests.test_diffpes.test_simul.test_expanded.TestSimulateAdvancedExpanded method) test_dependency_map_distinguishes_disconnected_leaf() (tests.test_diffpes.test_certify.test_dependencies.TestDependencyMap method) test_derivative_evidence_linearizes_once() (tests.test_diffpes.test_certify.test_evidence.TestDerivativeEvidence method) test_derivative_evidence_matches_quadratic() (tests.test_diffpes.test_certify.test_evidence.TestDerivativeEvidence method) test_derives_energy_window_from_bands() (tests.test_diffpes.test_types.test_params.TestMakeExpandedSimulationParams method) test_detection_floor() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_diff_categorizes_environment_audit_and_scientific_changes() (tests.test_diffpes.test_certify.test_inspect.TestDiffCertificates method) test_diff_identical_certificate_has_clear_summary() (tests.test_diffpes.test_certify.test_inspect.TestDiffCertificates method) test_differentiable() (tests.test_diffpes.test_tightb.test_diagonalize.TestDiagonalizeTB method) test_dispatch_advanced_matches_direct_wrapper() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_dispatch_basic_matches_direct_wrapper() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_dispatch_basicplus_matches_direct_wrapper() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_dispatch_expert_matches_direct_wrapper() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_dispatch_novice_matches_direct_wrapper() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_dispatch_soc_matches_direct_wrapper() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_dispatch_soc_requires_surface_spin() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_dispatch_unknown_level_raises() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpanded method) test_domain_reports_signed_margin() (tests.test_diffpes.test_certify.test_evidence.TestEvaluateDomain method) test_domain_results_vmap_with_traced_status_and_margin() (tests.test_diffpes.test_types.test_certification.TestMakeDomainResult method) test_duplicate_model_identity_is_rejected_even_for_same_spec() (tests.test_diffpes.test_certify.test_registry.TestRegisterModel method) test_duplicate_waiver_id_is_rejected() (tests.test_diffpes.test_certify.test_waivers.TestValidateWaivers method) test_eigenvalue_range() (tests.test_diffpes.test_tightb.test_hamiltonian.TestMake1DChainModel method) test_eigenvalues_real() (tests.test_diffpes.test_tightb.test_diagonalize.TestDiagonalizeSingleK method) test_eigenvalues_sorted() (tests.test_diffpes.test_tightb.test_diagonalize.TestDiagonalizeTB method) test_eigenvectors_normalized() (tests.test_diffpes.test_tightb.test_diagonalize.TestVaspToDiagonalized method) test_eigenvectors_orthogonal() (tests.test_diffpes.test_tightb.test_diagonalize.TestDiagonalizeSingleK method) test_eigenvectors_shape_convention() (tests.test_diffpes.test_tightb.test_diagonalize.TestDiagonalizeTB method) test_empty_composition_is_valid() (tests.test_diffpes.test_certify.test_contracts.TestValidateComposition method) test_empty_evidence_is_rejected() (tests.test_diffpes.test_types.test_certification.TestMakeEvidenceRef method) test_empty_graph_is_valid() (tests.test_diffpes.test_certify.test_provenance.TestValidateProvenance method) test_empty_labels_returns_ax_unchanged() (tests.test_diffpes.test_inout.test_plotting.TestApplyKpathTicks method) test_empty_procar_raises() (tests.test_diffpes.test_inout.test_procar.TestReadProcarErrors method) test_encode_and_decode_round_trip() (tests.test_diffpes.test_inout.test_hdf5.TestStaticMetadataEncoding method) test_encode_returns_tagged_json_mapping() (tests.test_diffpes.test_inout.test_hdf5.TestStaticMetadataEncoding method) test_energy_conservation_and_floor_under_jit() (tests.test_diffpes.test_simul.test_kinematics.TestKineticEnergyEv method) test_energy_window_matches_expanded_default() (tests.test_diffpes.test_simul.test_expanded.TestExpandedParams method) test_eof_on_band_line_raises() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenvalErrors method) test_eof_on_kpoint_line_raises() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenvalErrors method) test_equals_abs_squared() (tests.test_diffpes.test_maths.test_dipole.TestDipoleIntensityOrbital method) test_evidence_requires_resolved_compatible_artifacts() (tests.test_diffpes.test_certify.test_resolvers.TestVerifyEvidence method) test_exact_boundary_profiles_match_scipy__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_exact_boundary_profiles_match_scipy__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_exact_rerun_reports_reproduction() (tests.test_diffpes.test_certify.test_reproduction.TestReproduceForward method) test_expired_interval_is_inactive() (tests.test_diffpes.test_certify.test_waivers.TestValidateWaiver method) test_expired_waiver_is_rejected() (tests.test_diffpes.test_certify.test_waivers.TestRequireActiveWaivers method) test_explain_claim_rejects_missing_id() (tests.test_diffpes.test_certify.test_inspect.TestExplainClaim method) test_explain_claim_reports_bounded_numerical_evidence() (tests.test_diffpes.test_certify.test_inspect.TestExplainClaim method) test_explicit_break_when_excess_lines() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_explicit_fermi_reads_doscar_optionally() (tests.test_diffpes.test_simul.test_workflow.TestLoadVaspContextEdgeCases method) test_explicit_invalid_float_raises() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_explicit_mode() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpoints method) test_explicit_mode_with_mode_header() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpoints method) test_explicit_no_weight_column_defaults_to_one() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_explicit_too_few_coords_raises() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_exploratory_reaches_identified_and_validated() (tests.test_diffpes.test_certify.test_policy.TestAchievedLevels method) test_external_claim_must_match_attached_evidence() (tests.test_diffpes.test_certify.test_execution.TestVerifyCertificate method) test_external_evidence_preserves_residual() (tests.test_diffpes.test_certify.test_evidence.TestEvaluateEvidence method) test_extreme_arguments_have_finite_zero_gradients__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_extreme_arguments_have_finite_zero_gradients__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_f_orbital_raises() (tests.test_diffpes.test_tightb.test_diagonalize.TestVaspToDiagonalized method) test_factories_reject_bad_numerical_shapes_and_tolerances() (tests.test_diffpes.test_types.test_certification.TestMakeEvidenceRef method) test_factories_reject_malformed_static_structure() (tests.test_diffpes.test_types.test_certification.TestMakeForwardModelSpec method) test_factory_builds_exact_owner() (tests.test_diffpes.test_types.test_certification.TestMakeRegistrationHandshake method) test_factory_retains_absolute_utc_limits() (tests.test_diffpes.test_types.test_certification.TestMakeWaiverRecord method) test_factory_retains_missing_references() (tests.test_diffpes.test_types.test_certification.TestMakeHandshakeReport method) test_factory_retains_valid_and_active_outcomes() (tests.test_diffpes.test_types.test_certification.TestMakeWaiverReport method) test_failed_lower_level_blocks_higher_levels() (tests.test_diffpes.test_certify.test_policy.TestEvaluatePolicy method) test_fd_step_scales_per_element() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_file_checksum_matches_byte_checksum() (tests.test_diffpes.test_certify.test_checksums.TestChecksumFile method) test_filesystem_resolves_and_checks_exact_bytes() (tests.test_diffpes.test_certify.test_resolvers.TestFilesystemArtifactResolver method) test_final_identity_matches_canonical_record() (tests.test_diffpes.test_inout.test_certificate.TestFinalizeCertificate method) test_find_next_grid_skips_non_matching_lines() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_finite_output() (tests.test_diffpes.test_maths.test_dipole.TestDipoleMatrixElementSingle method) test_finite_values() (tests.test_diffpes.test_simul.test_spectrum.TestSimulateBasic method) test_floor_selects_zero_gradient() (tests.test_diffpes.test_simul.test_kinematics.TestKineticEnergyEv method) test_forbidden_delta_m() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_freeze_rejects_later_registration() (tests.test_diffpes.test_certify.test_registry.TestFreezeRegistry method) test_gamma_point() (tests.test_diffpes.test_tightb.test_hamiltonian.TestMakeGrapheneModel method) test_generated_acyclic_graphs_validate() (tests.test_diffpes.test_certify.test_provenance.TestValidateProvenance method) test_generates_default_labels() (tests.test_diffpes.test_types.test_radial_params.TestMakeOrbitalBasis method) test_generic_gradients_match_finite_differences() (tests.test_diffpes.test_simul.test_kinematics.TestEmissionAngles method) test_gradient_equivalence() (tests.test_diffpes.test_utils.test_math.TestUnpackComplex method) test_gradient_matches_formula_and_floor_guard() (tests.test_diffpes.test_simul.test_kinematics.TestFinalStateKInvAng method) test_gradient_phi() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_gradient_theta() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_gradient_through_result_and_information() (tests.test_diffpes.test_certify.test_execution.TestCertifyForward method) test_gradient_wrt_dk() (tests.test_diffpes.test_simul.test_resolution.TestApplyMomentumBroadening method) test_gradient_wrt_efield() (tests.test_diffpes.test_maths.test_dipole.TestDipoleMatrixElementSingle method) test_gradient_wrt_hopping() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) (tests.test_diffpes.test_tightb.test_hamiltonian.TestMakeGrapheneModel method) test_gradient_wrt_zeta() (tests.test_diffpes.test_maths.test_dipole.TestDipoleIntensitiesAllOrbitals method) (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) test_gradient_wrt_zeta_matches_finite_difference() (tests.test_diffpes.test_radial.test_integrate.TestRadialIntegral method) (tests.test_diffpes.test_radial.test_wavefunctions.TestSlaterRadial method) test_gradients_match_central_finite_differences__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_gradients_match_central_finite_differences__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_gradients_match_fd_at_twelve_registered_points() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_gradients_match_finite_differences() (tests.test_diffpes.test_simul.test_kinematics.TestDetectorAnglesToKpar method) (tests.test_diffpes.test_simul.test_plan02_gates.TestNoviceCarrierGradients method) test_graphene_runs() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) test_handles_an_unreduced_basis_beyond_the_nearest_shell() (tests.test_diffpes.test_tightb.test_kspace.TestFirstBzMask method) test_handles_label_index_mismatch() (tests.test_diffpes.test_inout.test_plotting.TestApplyKpathTicks method) test_hard_domain_failure_is_structured() (tests.test_diffpes.test_certify.test_execution.TestCertifyForwardChecked method) test_hdf5_attach_preserves_results_and_round_trips() (tests.test_diffpes.test_inout.test_certificate.TestAttachCertificateH5 method) test_hdf5_corrupt_authoritative_json_fails_closed() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateH5 method) test_hdf5_corruption_and_index_disagreement_fail_closed() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateH5 method) test_hdf5_name_rejects_path_components() (tests.test_diffpes.test_inout.test_certificate.TestAttachCertificateH5 method) test_hdf5_replace_and_missing_name() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateH5 method) test_hdf5_write_failure_keeps_previous_file() (tests.test_diffpes.test_inout.test_certificate.TestAttachCertificateH5 method) test_hermitian() (tests.test_diffpes.test_tightb.test_hamiltonian.TestBuildHamiltonianK method) test_high_above_fermi__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_high_above_fermi__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_high_energy_d_enhanced__with_jit() (tests.test_diffpes.test_simul.test_crosssections.TestHeuristicWeights method) test_high_energy_d_enhanced__without_jit() (tests.test_diffpes.test_simul.test_crosssections.TestHeuristicWeights method) test_hopping_gradient() (tests.test_diffpes.test_types.test_tb_model.TestTBModel method) test_identity_matches_child_process() (tests.test_diffpes.test_certify.test_scalability.TestCertificateProcessFixture method) test_identity_preserves_shape_and_dtype() (tests.test_diffpes.test_tightb.test_projections.TestOrbitalCoefficients method) test_identity_preserves_values() (tests.test_diffpes.test_tightb.test_projections.TestOrbitalCoefficients method) test_identity_with_zero_dk() (tests.test_diffpes.test_simul.test_resolution.TestApplyMomentumBroadening method) test_imaginary_axis__with_jit() (tests.test_diffpes.test_utils.test_math.TestFaddeeva method) test_imaginary_axis__without_jit() (tests.test_diffpes.test_utils.test_math.TestFaddeeva method) test_in_tree_zero_gradient() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_inconsistent_recorded_residual_fails() (tests.test_diffpes.test_certify.test_resolvers.TestVerifyEvidence method) test_information_spectrum_and_gradient() (tests.test_diffpes.test_certify.test_dependencies.TestInformationSpectrum method) test_inner_potential_gradient_matches_closed_form() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_internal_identity_mismatch_is_rejected() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateJson method) test_interpolated__with_jit() (tests.test_diffpes.test_simul.test_crosssections.TestYehLindauWeights method) test_interpolated__without_jit() (tests.test_diffpes.test_simul.test_crosssections.TestYehLindauWeights method) test_invalid_band_line_raises() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenvalErrors method) test_invalid_checksum_record_is_rejected() (tests.test_diffpes.test_certify.test_checksums.TestParseChecksum method) test_invalid_coordinate_line_raises() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_invalid_kpoint_line_raises() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenvalErrors method) test_invalid_l_raises() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_invalid_lattice_line_raises() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_invalid_m_raises() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_invalid_model_identity_is_rejected() (tests.test_diffpes.test_certify.test_registry.TestRegisterModel method) test_invalid_phase_loss_raises() (tests.test_diffpes.test_tightb.test_diagonalize.TestVaspToDiagonalized method) test_invalid_record_kind_is_rejected() (tests.test_diffpes.test_certify.test_checksums.TestChecksumChunks method) test_inverse_gradients_match_finite_differences() (tests.test_diffpes.test_simul.test_kinematics.TestKparToDetectorAngles method) test_is_proper_and_differentiable() (tests.test_diffpes.test_simul.test_polarization.TestDetectorRotation method) test_is_smooth_across_the_old_collinearity_threshold() (tests.test_diffpes.test_simul.test_polarization.TestBuildPolarizationVectors method) test_j0_and_j1_match_closed_form__with_jit() (tests.test_diffpes.test_radial.test_bessel.TestSphericalBesselJl method) test_j0_and_j1_match_closed_form__without_jit() (tests.test_diffpes.test_radial.test_bessel.TestSphericalBesselJl method) test_j0_gradient_matches_analytic_derivative() (tests.test_diffpes.test_radial.test_bessel.TestSphericalBesselJl method) test_j2_matches_closed_form__with_jit() (tests.test_diffpes.test_radial.test_bessel.TestSphericalBesselJl method) test_j2_matches_closed_form__without_jit() (tests.test_diffpes.test_radial.test_bessel.TestSphericalBesselJl method) test_jit_and_vmap_match_eager_results() (tests.test_diffpes.test_maths.test_rotations.TestRodriguesRotation method) test_jit_and_vmap_preserve_round_trip() (tests.test_diffpes.test_simul.test_kinematics.TestKparToDetectorAngles method) test_jit_compatible() (tests.test_diffpes.test_maths.test_dipole.TestDipoleMatrixElementSingle method) (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) (tests.test_diffpes.test_tightb.test_hamiltonian.TestBuildHamiltonianK method) test_json_corruption_fails_consistency_check() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateJson method) test_json_preserves_model_identity() (tests.test_diffpes.test_inout.test_certificate.TestSaveCertificateJson method) test_json_round_trip_is_byte_stable_and_lossless() (tests.test_diffpes.test_inout.test_certificate.TestSaveCertificateJson method) test_json_write_failure_keeps_previous_file() (tests.test_diffpes.test_inout.test_certificate.TestSaveCertificateJson method) test_k_point_dirac() (tests.test_diffpes.test_tightb.test_hamiltonian.TestMakeGrapheneModel method) test_keeps_only_the_mesh_shape_static() (tests.test_diffpes.test_types.test_kpath.TestKGrid method) test_keeps_only_the_slit_out_of_the_numerical_leaves() (tests.test_diffpes.test_types.test_experiment.TestExperimentGeometry method) test_known_value_y00_dipole() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_kpath_line_mode_mismatch_raises() (tests.test_diffpes.test_inout.test_helpers.TestCheckConsistency method) test_kpoint_mismatch() (tests.test_diffpes.test_inout.test_helpers.TestCheckConsistency method) test_l0_slater_matches_analytic_integral__with_jit() (tests.test_diffpes.test_radial.test_integrate.TestRadialIntegral method) test_l0_slater_matches_analytic_integral__without_jit() (tests.test_diffpes.test_radial.test_integrate.TestRadialIntegral method) test_lap_linear_combination() (tests.test_diffpes.test_simul.test_polarization.TestBuildEfield method) test_large_photon_energy_vmap_has_static_shape() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_large_result_uses_combined_tolerance() (tests.test_diffpes.test_certify.test_reproduction.TestReproduceForward method) test_lhp_equals_p() (tests.test_diffpes.test_simul.test_polarization.TestBuildEfield method) test_line_mode() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpoints method) test_line_mode_bad_coord_line_raises() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_line_mode_label_fallback() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpoints method) test_linearization_reuses_exact_jvp() (tests.test_diffpes.test_certify.test_dependencies.TestLinearizedForward method) test_lists_presets() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterPreset method) test_load_all_returns_dict() (tests.test_diffpes.test_inout.test_hdf5.TestSaveToH5 method) test_load_named_band_structure() (tests.test_diffpes.test_inout.test_hdf5.TestLoadFromH5 method) test_load_unknown_pytree_type_raises() (tests.test_diffpes.test_inout.test_hdf5.TestErrorHandling method) test_loaded_fermi_energy_gradient_matches_fd() (tests.test_diffpes.test_simul.test_workflow.TestSimulateContext method) test_loads_context_with_optional_dos_and_kpath() (tests.test_diffpes.test_simul.test_workflow.TestLoadVaspContext method) test_loads_pre_migration_aux_format() (tests.test_diffpes.test_inout.test_hdf5.TestKPathInfo method) test_looks_like_kpoint_line_returns_true() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_looks_like_kpoint_line_value_error_branch() (tests.test_diffpes.test_inout.test_kpoints.TestReadKpointsErrors method) test_low_energy_p_enhanced__with_jit() (tests.test_diffpes.test_simul.test_crosssections.TestHeuristicWeights method) test_low_energy_p_enhanced__without_jit() (tests.test_diffpes.test_simul.test_crosssections.TestHeuristicWeights method) test_lvp_equals_s() (tests.test_diffpes.test_simul.test_polarization.TestBuildEfield method) test_manifest_has_versioned_builtins() (tests.test_diffpes.test_certify.test_registry.TestRegistryManifest method) test_mapping_resolves_exact_artifact_id() (tests.test_diffpes.test_certify.test_resolvers.TestMappingArtifactResolver method) test_maps_complex_polarization_and_gradients() (tests.test_diffpes.test_simul.test_polarization.TestRotatePolarizationGrid method) test_maps_real_vector_over_grid() (tests.test_diffpes.test_simul.test_polarization.TestRotateFrameVectors method) test_matches_a_cubic_two_segment_path() (tests.test_diffpes.test_tightb.test_kspace.TestKpathArcLength method) test_matches_canonical_table_entries() (tests.test_diffpes.test_maths.test_gaunt.TestGauntLookup method) test_matches_cardinal_incidence_directions() (tests.test_diffpes.test_simul.test_polarization.TestPhotonWavevector method) test_matches_closed_form_rotation() (tests.test_diffpes.test_simul.test_kinematics.TestDetectorAnglesToKpar method) test_matches_closed_form_states() (tests.test_diffpes.test_simul.test_polarization.TestPolarizationToSpherical method) test_matches_core_basic_simulation() (tests.test_diffpes.test_simul.test_expanded.TestSimulateBasicExpanded method) test_matches_core_soc_simulation() (tests.test_diffpes.test_simul.test_expanded.TestSimulateSocExpanded method) test_matches_damascelli_grid() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_matches_exact_cubic_membership() (tests.test_diffpes.test_tightb.test_kspace.TestFirstBzMask method) test_matches_finite_differences_for_sample_azimuth() (tests.test_diffpes.test_tightb.test_kspace.TestBuildArpesKmesh method) test_matches_finite_differences_through_a_repeated_junction() (tests.test_diffpes.test_tightb.test_kspace.TestKpathArcLength method) test_matches_individual() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonicsAll method) test_matches_pinned_chinook_artifact() (tests.test_diffpes.test_simul.test_polarization.TestDetectorRotation method) test_matches_pinned_chinook_reference() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_matches_scipy_rotation() (tests.test_diffpes.test_maths.test_rotations.TestRodriguesRotation method) test_matches_the_analytic_graphene_scale_derivative() (tests.test_diffpes.test_tightb.test_kspace.TestKpointsFracToCart method) test_matches_the_graphene_reciprocal_closed_form() (tests.test_diffpes.test_tightb.test_kspace.TestKpointsFracToCart method) test_matches_the_pinned_chinook_mesh_reduction() (tests.test_diffpes.test_tightb.test_kspace.TestFirstBzMask method) test_missing_doscar_raises() (tests.test_diffpes.test_simul.test_workflow.TestLoadVaspContextEdgeCases method) test_missing_group_raises() (tests.test_diffpes.test_inout.test_hdf5.TestErrorHandling method) test_missing_parent_and_multiple_producer_are_rejected() (tests.test_diffpes.test_certify.test_provenance.TestBuildProvenance method) test_missing_requirement_is_reported_and_strict_composition_raises() (tests.test_diffpes.test_certify.test_contracts.TestComposeTransformations method) test_model_specs_are_sorted() (tests.test_diffpes.test_certify.test_registry.TestListModels method) test_models_are_sorted_and_resolved_independent_of_registration_order() (tests.test_diffpes.test_certify.test_registry.TestRegistrySnapshot method) test_momentum_broadening_changes_output() (tests.test_diffpes.test_simul.test_workflow.TestSimulateContext method) test_n_zero_raises() (tests.test_diffpes.test_radial.test_wavefunctions.TestHydrogenicRadialErrors method) (tests.test_diffpes.test_radial.test_wavefunctions.TestSlaterRadialErrors method) test_negative_alpha_raises() (tests.test_diffpes.test_radial.test_wavefunctions.TestLaguerreRecurrence method) test_negative_l_prime_raises() (tests.test_diffpes.test_radial.test_integrate.TestRadialIntegrateErrors method) test_negative_order_raises() (tests.test_diffpes.test_radial.test_bessel.TestBesselErrors method) (tests.test_diffpes.test_radial.test_wavefunctions.TestLaguerreRecurrence method) test_negative_scale_sets_the_target_cell_volume() (tests.test_diffpes.test_inout.test_poscar.TestReadPoscar method) test_no_doscar_fermi_defaults_to_zero() (tests.test_diffpes.test_simul.test_workflow.TestLoadVaspContextEdgeCases method) test_no_grid_dimensions_raises() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_no_pytrees_raises() (tests.test_diffpes.test_inout.test_hdf5.TestErrorHandling method) test_node_reports_inherited_invalidated_claims() (tests.test_diffpes.test_certify.test_provenance.TestInvalidatedClaims method) test_non_negative() (tests.test_diffpes.test_maths.test_dipole.TestDipoleIntensityOrbital method) test_nonfinite_values_are_rejected() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalPytree method) test_nonnegative_intensity() (tests.test_diffpes.test_simul.test_spectrum.TestSimulateNovice method) test_nonspin_doscar_full() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarFull method) test_nonspin_full_returns_bandstructure() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenval method) test_normal_emission_jacobian_matches_frame() (tests.test_diffpes.test_simul.test_kinematics.TestDetectorAnglesToKpar method) test_normal_emission_selects_zero_angle_gradients() (tests.test_diffpes.test_simul.test_kinematics.TestEmissionAngles method) test_normalization__with_jit() (tests.test_diffpes.test_radial.test_wavefunctions.TestSlaterRadial method) (tests.test_diffpes.test_simul.test_broadening.TestGaussian method) test_normalization__without_jit() (tests.test_diffpes.test_radial.test_wavefunctions.TestSlaterRadial method) (tests.test_diffpes.test_simul.test_broadening.TestGaussian method) test_normalized_stats__with_jit() (tests.test_diffpes.test_utils.test_math.TestZscoreNormalize method) test_normalized_stats__without_jit() (tests.test_diffpes.test_utils.test_math.TestZscoreNormalize method) test_normalizes_each_nonzero_complex_polarization() (tests.test_diffpes.test_types.test_experiment.TestMakeExperimentGeometry method) test_numerical_settings_change_result_identity() (tests.test_diffpes.test_certify.test_checksums.TestResultChecksum method) test_numpy_and_jax_arrays_have_identical_canonical_bytes() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalPytree method) test_oam_abs_total_preset() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_oam_preset_with_oam_data() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_oam_preset_without_oam_data_raises() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_odd_double_factorial_even_input_raises() (tests.test_diffpes.test_radial.test_bessel.TestBesselErrors method) test_odd_double_factorial_even_positive_raises() (tests.test_diffpes.test_radial.test_bessel.TestBesselErrors method) test_one_sided_domain_claim_is_internally_consistent() (tests.test_diffpes.test_certify.test_execution.TestVerifyCertificate method) test_orbital_preset_plot() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterPreset method) test_order_one_early_return() (tests.test_diffpes.test_radial.test_wavefunctions.TestLaguerreRecurrence method) test_order_two_uses_recurrence() (tests.test_diffpes.test_radial.test_wavefunctions.TestLaguerreRecurrence method) test_orthogonality() (tests.test_diffpes.test_simul.test_polarization.TestBuildPolarizationVectors method) test_orthonormality_low_l() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_output_finite() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) test_output_is_real() (tests.test_diffpes.test_tightb.test_projections.TestEigenvectorOrbitalWeights method) test_output_non_negative() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) test_output_shape() (tests.test_diffpes.test_maths.test_dipole.TestDipoleIntensitiesAllOrbitals method) (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonicsAll method) (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) (tests.test_diffpes.test_simul.test_oam.TestComputeOam method) (tests.test_diffpes.test_simul.test_resolution.TestApplyMomentumBroadening method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateAdvanced method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateBasic method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateBasicplus method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateExpert method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateNovice method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateSoc method) test_output_shape_matches_input() (tests.test_diffpes.test_tightb.test_projections.TestEigenvectorOrbitalWeights method) test_output_shapes() (tests.test_diffpes.test_tightb.test_diagonalize.TestDiagonalizeTB method) (tests.test_diffpes.test_tightb.test_diagonalize.TestVaspToDiagonalized method) test_p_to_d_nonzero() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_p_to_s_nonzero() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_packaged_card_matches_registry_render() (tests.test_diffpes.test_certify.test_registry.TestPackagedModelCard method) test_parallel_momentum_round_trip() (tests.test_diffpes.test_simul.test_kinematics.TestKparToDetectorAngles method) test_parse_float_block_skips_blank_lines() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_parse_float_block_stops_on_non_float_token() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_parse_float_block_truncated_raises() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_parses_eigenval_two_kpoints() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenval method) test_parses_minimal_doscar() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscar method) test_parses_minimal_eigenval() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenval method) test_parses_minimal_procar() (tests.test_diffpes.test_inout.test_procar.TestReadProcar method) test_parses_selective_dynamics() (tests.test_diffpes.test_inout.test_poscar.TestReadPoscar method) test_parses_vasp4_cartesian() (tests.test_diffpes.test_inout.test_poscar.TestReadPoscar method) test_parses_vasp5_direct() (tests.test_diffpes.test_inout.test_poscar.TestReadPoscar method) test_pdos_doscar_full() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarFull method) test_pdos_early_break_on_empty_line() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarPdosHeader method) test_pdos_header_inner_loop_empty_row_breaks() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarPdosHeader method) test_pdos_header_then_empty_line_breaks() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarPdosHeader method) test_pdos_with_header_line() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarPdosHeader method) test_peak_position__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestGaussian method) (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_peak_position__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestGaussian method) (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_phase_loss_error_mode_raises() (tests.test_diffpes.test_tightb.test_diagonalize.TestVaspToDiagonalized method) test_plan03_handshake_is_green_with_declared_evidence() (tests.test_diffpes.test_certify.test_registry.TestValidateHandshake method) test_planted_wrong_gradient() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_planted_zero_gradient() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) test_polynomial_gradient() (tests.test_diffpes.test_simul.test_self_energy.TestEvaluateSelfEnergy method) test_polynomial_mode() (tests.test_diffpes.test_simul.test_self_energy.TestEvaluateSelfEnergy method) test_positive_values__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_positive_values__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_prepare_band_arrays_wrong_ndim_raises() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_preserves_absent_optional_fields() (tests.test_diffpes.test_types.test_bands.TestOrbitalProjection method) test_preserves_all_generic_lattice_sensitivities() (tests.test_diffpes.test_tightb.test_kspace.TestKpointsFracToCart method) test_preserves_all_mesh_points_and_estimates_the_zone_volume() (tests.test_diffpes.test_tightb.test_kspace.TestBuildBzMesh method) test_preserves_custom_temperature() (tests.test_diffpes.test_types.test_params.TestMakeSimulationParams method) test_preserves_evanescent_channels() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_preserves_gradients_through_all_grid_components() (tests.test_diffpes.test_types.test_kpath.TestMakeKGrid method) test_preserves_gradients_through_all_kpoint_components() (tests.test_diffpes.test_types.test_kpath.TestMakeKPath method) test_preserves_norm_and_jvp() (tests.test_diffpes.test_simul.test_polarization.TestPolarizationToSpherical method) test_preserves_rotation_invariants() (tests.test_diffpes.test_maths.test_rotations.TestRodriguesRotation method) test_preserves_sensitivity_of_each_scalar_field() (tests.test_diffpes.test_types.test_experiment.TestMakeExperimentGeometry method) test_preserves_spin_orbital_projection_type() (tests.test_diffpes.test_inout.test_helpers.TestSelectAtoms method) test_preserves_static_and_traced_fields_in_a_tree_round_trip() (tests.test_diffpes.test_types.test_kpath.TestKPath method) test_preserves_the_carrier_through_a_tree_round_trip() (tests.test_diffpes.test_types.test_experiment.TestExperimentGeometry method) test_public_alias_is_available() (tests.test_diffpes.test_types.test_certification.TestArtifactResolver method) test_public_symbol_has_expected_kind() (tests.test_diffpes.test_types.test_certification.TestArtifactref method) (tests.test_diffpes.test_types.test_certification.TestCertificationclaim method) (tests.test_diffpes.test_types.test_certification.TestCertificationcontext method) (tests.test_diffpes.test_types.test_certification.TestCertifiedresult method) (tests.test_diffpes.test_types.test_certification.TestCheckfunction method) (tests.test_diffpes.test_types.test_certification.TestConventionref method) (tests.test_diffpes.test_types.test_certification.TestDependencymap method) (tests.test_diffpes.test_types.test_certification.TestDerivativeevidence method) (tests.test_diffpes.test_types.test_certification.TestDomainpredicate method) (tests.test_diffpes.test_types.test_certification.TestDomainresult method) (tests.test_diffpes.test_types.test_certification.TestEvidenceref method) (tests.test_diffpes.test_types.test_certification.TestEvidencereport method) (tests.test_diffpes.test_types.test_certification.TestExecutionmanifest method) (tests.test_diffpes.test_types.test_certification.TestForwardcertificate method) (tests.test_diffpes.test_types.test_certification.TestForwardmodelspec method) (tests.test_diffpes.test_types.test_certification.TestInformationspectrum method) (tests.test_diffpes.test_types.test_certification.TestMakeArtifactRef method) (tests.test_diffpes.test_types.test_certification.TestMakeCertificationClaim method) (tests.test_diffpes.test_types.test_certification.TestMakeCertificationContext method) (tests.test_diffpes.test_types.test_certification.TestMakeCertifiedResult method) (tests.test_diffpes.test_types.test_certification.TestMakeConventionRef method) (tests.test_diffpes.test_types.test_certification.TestMakeDependencyMap method) (tests.test_diffpes.test_types.test_certification.TestMakeDerivativeEvidence method) (tests.test_diffpes.test_types.test_certification.TestMakeDomainPredicate method) (tests.test_diffpes.test_types.test_certification.TestMakeDomainResult method) (tests.test_diffpes.test_types.test_certification.TestMakeEvidenceRef method) (tests.test_diffpes.test_types.test_certification.TestMakeEvidenceReport method) (tests.test_diffpes.test_types.test_certification.TestMakeExecutionManifest method) (tests.test_diffpes.test_types.test_certification.TestMakeForwardCertificate method) (tests.test_diffpes.test_types.test_certification.TestMakeForwardModelSpec method) (tests.test_diffpes.test_types.test_certification.TestMakeInformationSpectrum method) (tests.test_diffpes.test_types.test_certification.TestMakePolicyReport method) (tests.test_diffpes.test_types.test_certification.TestMakeRegisteredModel method) (tests.test_diffpes.test_types.test_certification.TestMakeRegisteredTransformation method) (tests.test_diffpes.test_types.test_certification.TestMakeRegistryReport method) (tests.test_diffpes.test_types.test_certification.TestMakeRegistrySnapshot method) (tests.test_diffpes.test_types.test_certification.TestMakeReproductionReport method) (tests.test_diffpes.test_types.test_certification.TestMakeSensitivityMap method) (tests.test_diffpes.test_types.test_certification.TestMakeTransformationRecord method) (tests.test_diffpes.test_types.test_certification.TestMakeVerificationReport method) (tests.test_diffpes.test_types.test_certification.TestPolicyreport method) (tests.test_diffpes.test_types.test_certification.TestRegisteredmodel method) (tests.test_diffpes.test_types.test_certification.TestRegisteredtransformation method) (tests.test_diffpes.test_types.test_certification.TestRegistryreport method) (tests.test_diffpes.test_types.test_certification.TestRegistrysnapshot method) (tests.test_diffpes.test_types.test_certification.TestReproductionreport method) (tests.test_diffpes.test_types.test_certification.TestSensitivitymap method) (tests.test_diffpes.test_types.test_certification.TestTransformationrecord method) (tests.test_diffpes.test_types.test_certification.TestVerificationreport method) test_public_type_is_an_equinox_module() (tests.test_diffpes.test_types.test_certification.TestHandshakeReport method) (tests.test_diffpes.test_types.test_certification.TestRegistrationHandshake method) (tests.test_diffpes.test_types.test_certification.TestWaiverRecord method) (tests.test_diffpes.test_types.test_certification.TestWaiverReport method) test_px_with_x_field() (tests.test_diffpes.test_simul.test_polarization.TestDipoleMatrixElements method) test_pytree_round_trip() (tests.test_diffpes.test_types.test_bands.TestBandStructure method) (tests.test_diffpes.test_types.test_bands.TestSpinBandStructure method) (tests.test_diffpes.test_types.test_dos.TestFullDensityOfStates method) (tests.test_diffpes.test_types.test_geometry.TestCrystalGeometry method) (tests.test_diffpes.test_types.test_params.TestSimulationParams method) (tests.test_diffpes.test_types.test_radial_params.TestOrbitalBasis method) (tests.test_diffpes.test_types.test_self_energy.TestSelfEnergyConfig method) (tests.test_diffpes.test_types.test_tb_model.TestDiagonalizedBands method) (tests.test_diffpes.test_types.test_volumetric.TestSOCVolumetricData method) (tests.test_diffpes.test_types.test_volumetric.TestVolumetricData method) test_pytree_round_trip_with_oam() (tests.test_diffpes.test_types.test_bands.TestSpinOrbitalProjection method) test_radial_model_certifies_end_to_end() (tests.test_diffpes.test_certify.test_models.TestExecuteTbRadial method) test_radial_model_spec_names_physics_and_gradients() (tests.test_diffpes.test_certify.test_models.TestTbRadialModelSpec method) test_range_0_to_1__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_range_0_to_1__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_rcp_lcp_conjugate() (tests.test_diffpes.test_simul.test_polarization.TestBuildEfield method) test_real_axis__with_jit() (tests.test_diffpes.test_utils.test_math.TestFaddeeva method) test_real_axis__without_jit() (tests.test_diffpes.test_utils.test_math.TestFaddeeva method) test_real_eigenvectors_give_squared_values() (tests.test_diffpes.test_tightb.test_projections.TestEigenvectorOrbitalWeights method) test_real_kz_increases_with_inner_potential() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_real_valued() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_rebuild_matches_precomputed() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_record_is_stable() (tests.test_diffpes.test_certify.test_canonical.TestCanonicalPytree method) test_record_kind_and_one_bit_change_checksum() (tests.test_diffpes.test_certify.test_checksums.TestChecksumBytes method) test_records_separate_warm_timings() (tests.test_diffpes.test_certify.test_scalability.TestCertificationOverheadFixture method) test_reduces_to_gaussian__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_reduces_to_gaussian__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_reduces_to_spd() (tests.test_diffpes.test_inout.test_helpers.TestReduceOrbitals method) test_registered_bindings_are_sorted() (tests.test_diffpes.test_certify.test_registry.TestListRegisteredModels method) test_registered_check_is_resolved_exactly() (tests.test_diffpes.test_certify.test_checks.TestRegisterCheck method) test_registered_checks_are_sorted() (tests.test_diffpes.test_certify.test_checks.TestListChecks method) test_registered_contract_is_resolved_exactly() (tests.test_diffpes.test_certify.test_registry.TestGetTransformation method) test_registers_one_exact_owner() (tests.test_diffpes.test_certify.test_registry.TestRegisterHandshake method) test_registry_report_recomputes_structural_consistency() (tests.test_diffpes.test_certify.test_registry.TestValidateRegistry method) test_rejects_a_basis_without_proven_cube_coverage() (tests.test_diffpes.test_tightb.test_kspace.TestBuildBzMesh method) test_rejects_an_axis_with_fewer_than_two_samples() (tests.test_diffpes.test_tightb.test_kspace.TestBuildBzMesh method) test_rejects_an_inconsistent_static_mesh_shape() (tests.test_diffpes.test_types.test_kpath.TestMakeKGrid method) test_rejects_an_unknown_static_slit() (tests.test_diffpes.test_types.test_experiment.TestMakeExperimentGeometry method) test_rejects_band_projection_mismatch() (tests.test_diffpes.test_types.test_context.TestMakeWorkflowContext method) test_rejects_blank_category_name() (tests.test_diffpes.test_types.test_inspection.TestMakeCertificateDiff method) test_rejects_each_invalid_path_setting() (tests.test_diffpes.test_tightb.test_kspace.TestBuildKpath method) test_rejects_each_invalid_scalar_under_jit() (tests.test_diffpes.test_types.test_experiment.TestMakeExperimentGeometry method) test_rejects_each_other_invalid_static_setting() (tests.test_diffpes.test_types.test_kpath.TestMakeKPath method) test_rejects_each_other_invalid_static_shape() (tests.test_diffpes.test_types.test_kpath.TestMakeKGrid method) test_rejects_grid_shape_mismatch() (tests.test_diffpes.test_types.test_volumetric.TestMakeVolumetricData method) test_rejects_incomplete_line_metadata() (tests.test_diffpes.test_types.test_kpath.TestMakeKPathInfo method) test_rejects_incomplete_root_semantics() (tests.test_diffpes.test_types.test_provenance.TestMakeProvenanceGraph method) test_rejects_inconsistent_validity() (tests.test_diffpes.test_types.test_contracts.TestMakeCompositionReport method) (tests.test_diffpes.test_types.test_provenance.TestMakeProvenanceReport method) test_rejects_invalid_contracts() (tests.test_diffpes.test_types.test_contracts.TestMakeTransformationContract method) test_rejects_invalid_eigensystems() (tests.test_diffpes.test_types.test_tb_model.TestMakeDiagonalizedBands method) test_rejects_invalid_mode() (tests.test_diffpes.test_types.test_self_energy.TestMakeSelfEnergyConfig method) test_rejects_invalid_polarization_under_jit() (tests.test_diffpes.test_types.test_experiment.TestMakeExperimentGeometry method) test_rejects_invalid_projection_values() (tests.test_diffpes.test_types.test_bands.TestMakeOrbitalProjection method) test_rejects_invalid_quantum_numbers() (tests.test_diffpes.test_types.test_radial_params.TestMakeOrbitalBasis method) test_rejects_invalid_radial_arrays() (tests.test_diffpes.test_types.test_radial_params.TestMakeSlaterParams method) test_rejects_invalid_state() (tests.test_diffpes.test_types.test_provenance.TestMakeInformationState method) test_rejects_invalid_static_metadata() (tests.test_diffpes.test_types.test_kpath.TestMakeKPath method) test_rejects_invalid_traced_grid_data_under_jit() (tests.test_diffpes.test_types.test_kpath.TestMakeKGrid method) test_rejects_left_handed_lattice() (tests.test_diffpes.test_types.test_geometry.TestMakeCrystalGeometry method) test_rejects_mismatched_lengths() (tests.test_diffpes.test_types.test_radial_params.TestMakeOrbitalBasis method) test_rejects_missing_tabulated_nodes() (tests.test_diffpes.test_types.test_self_energy.TestMakeSelfEnergyConfig method) test_rejects_negative_projection_values() (tests.test_diffpes.test_types.test_bands.TestMakeSpinOrbitalProjection method) test_rejects_negative_weights() (tests.test_diffpes.test_types.test_bands.TestMakeSpinBandStructure method) test_rejects_nonfinite_eigenvalues() (tests.test_diffpes.test_types.test_bands.TestMakeBandStructure method) test_rejects_nonfinite_path_data_under_jit() (tests.test_diffpes.test_types.test_kpath.TestMakeKPath method) test_rejects_nonphysical_parameters() (tests.test_diffpes.test_types.test_params.TestMakeSimulationParams method) test_rejects_out_of_range_orbital_index() (tests.test_diffpes.test_types.test_tb_model.TestMakeTBModel method) test_rejects_unknown_kind() (tests.test_diffpes.test_simul.test_polarization.TestPolarizationFromAngles method) test_rejects_unknown_mode() (tests.test_diffpes.test_types.test_kpath.TestMakeKPathInfo method) test_rejects_unknown_slit() (tests.test_diffpes.test_simul.test_kinematics.TestDetectorAnglesToKpar method) (tests.test_diffpes.test_simul.test_kinematics.TestKparToDetectorAngles method) (tests.test_diffpes.test_simul.test_polarization.TestDetectorRotation method) test_rejects_unknown_type() (tests.test_diffpes.test_types.test_params.TestMakePolarizationConfig method) test_rejects_unsorted_energy_axis() (tests.test_diffpes.test_types.test_bands.TestMakeArpesSpectrum method) (tests.test_diffpes.test_types.test_dos.TestMakeDensityOfStates method) (tests.test_diffpes.test_types.test_dos.TestMakeFullDensityOfStates method) test_rejects_unsorted_or_mismatched_nodes() (tests.test_diffpes.test_types.test_self_energy.TestMakeSelfEnergyConfig method) test_rejects_vector_grid_shape_mismatch() (tests.test_diffpes.test_types.test_volumetric.TestMakeSOCVolumetricData method) test_repeats_junctions_and_places_each_label() (tests.test_diffpes.test_tightb.test_kspace.TestBuildKpath method) test_reports_missing_then_complete_references() (tests.test_diffpes.test_certify.test_registry.TestValidateHandshake method) test_returns_each_preset_family() (tests.test_diffpes.test_inout.test_plotting.TestListBandScatterPresets method) test_returns_expected_objects() (tests.test_diffpes.test_inout.test_plotting.TestPlotArpesSpectrum method) test_returns_finite_cross_section_weighted_spectrum() (tests.test_diffpes.test_simul.test_expanded.TestSimulateBasicplusExpanded method) test_returns_finite_unpolarized_spectrum() (tests.test_diffpes.test_simul.test_expanded.TestSimulateExpertExpanded method) test_returns_owner_sorted_records() (tests.test_diffpes.test_certify.test_registry.TestListHandshakes method) test_returns_requested_energy_grid() (tests.test_diffpes.test_simul.test_expanded.TestSimulateNoviceExpanded method) test_reuses_one_trace_for_traced_mesh_values() (tests.test_diffpes.test_tightb.test_kspace.TestBuildArpesKmesh method) test_rotates_reference_direction_for_both_slits() (tests.test_diffpes.test_simul.test_polarization.TestDetectorRotation method) test_rotates_the_laboratory_raster_into_the_sample() (tests.test_diffpes.test_tightb.test_kspace.TestBuildArpesKmesh method) test_round_trip() (tests.test_diffpes.test_inout.test_hdf5.TestArpesSpectrum method) (tests.test_diffpes.test_inout.test_hdf5.TestBandStructure method) (tests.test_diffpes.test_inout.test_hdf5.TestCrystalGeometry method) (tests.test_diffpes.test_inout.test_hdf5.TestDensityOfStates method) (tests.test_diffpes.test_inout.test_hdf5.TestKPathInfo method) (tests.test_diffpes.test_inout.test_hdf5.TestPolarizationConfig method) (tests.test_diffpes.test_inout.test_hdf5.TestSimulationParams method) test_round_trip_and_dtype() (tests.test_diffpes.test_utils.test_math.TestPackComplex method) (tests.test_diffpes.test_utils.test_math.TestUnpackComplex method) test_round_trip_none_optionals() (tests.test_diffpes.test_inout.test_hdf5.TestOrbitalProjection method) test_round_trip_with_all() (tests.test_diffpes.test_inout.test_hdf5.TestOrbitalProjection method) test_round_trip_with_spin() (tests.test_diffpes.test_inout.test_hdf5.TestOrbitalProjection method) test_round_trips_random_nonorthogonal_lattices() (tests.test_diffpes.test_tightb.test_kspace.TestKpointsCartToFrac method) test_runs_end_to_end_with_normalization() (tests.test_diffpes.test_simul.test_workflow.TestRunVaspWorkflow method) test_s_orbital_nonzero() (tests.test_diffpes.test_maths.test_dipole.TestDipoleMatrixElementSingle method) test_s_orbital_preset() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_s_orbital_zero() (tests.test_diffpes.test_simul.test_polarization.TestDipoleMatrixElements method) test_s_to_p_nonzero() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_save_load_multiple() (tests.test_diffpes.test_inout.test_hdf5.TestSaveToH5 method) test_select_atoms_preserves_oam() (tests.test_diffpes.test_inout.test_helpers.TestSelectAtomsWithOAM method) test_select_multiple_atoms() (tests.test_diffpes.test_inout.test_helpers.TestSelectAtoms method) test_select_single_atom() (tests.test_diffpes.test_inout.test_helpers.TestSelectAtoms method) test_selection_rule_delta_l() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_selective_dynamics_line_consumed() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_selects_atoms_and_attaches_oam() (tests.test_diffpes.test_simul.test_workflow.TestPrepareProjection method) test_semantic_and_numerical_declarations_affect_identity() (tests.test_diffpes.test_certify.test_checksums.TestSemanticChecksum method) test_sensitivity_map_has_output_by_input_orientation() (tests.test_diffpes.test_certify.test_dependencies.TestSensitivityMap method) test_separates_semantic_categories() (tests.test_diffpes.test_types.test_provenance.TestInformationState method) test_sets_ticks_and_labels() (tests.test_diffpes.test_inout.test_plotting.TestApplyKpathTicks method) test_shape() (tests.test_diffpes.test_simul.test_polarization.TestBuildPolarizationVectors method) (tests.test_diffpes.test_simul.test_polarization.TestDipoleMatrixElements method) test_share_one_orbital_ordering() (tests.test_diffpes.test_types.test_constants.TestOrbitalConstants method) test_sign_symmetry() (tests.test_diffpes.test_maths.test_safe.TestSafeNorm method) test_signed_spin_preset_with_colorbar() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterPreset method) test_simultaneous_zero_width_is_rejected() (tests.test_diffpes.test_simul.test_broadening.TestVoigt method) test_smoothing_effect() (tests.test_diffpes.test_simul.test_resolution.TestApplyMomentumBroadening method) test_snapshot_is_structurally_valid() (tests.test_diffpes.test_certify.test_registry.TestValidateRegistry method) test_soc_chgcar() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcar method) test_soc_ls_scale_zero_matches_expert() (tests.test_diffpes.test_simul.test_spectrum.TestSimulateSoc method) test_soc_nonzero_ls_scale_differs_from_expert() (tests.test_diffpes.test_simul.test_spectrum.TestSimulateSoc method) test_soc_polarized_light() (tests.test_diffpes.test_simul.test_spectrum.TestSimulateSoc method) test_soc_procar_full() (tests.test_diffpes.test_inout.test_procar.TestReadProcarSOC method) test_source_record_and_multiple_outputs_are_supported() (tests.test_diffpes.test_certify.test_provenance.TestEffectiveInformation method) test_spin_channel_preset() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_spin_doscar_full() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarFull method) test_spin_doscar_legacy() (tests.test_diffpes.test_inout.test_doscar.TestReadDoscarFull method) test_spin_orbital_projection_attaches_oam() (tests.test_diffpes.test_simul.test_workflow.TestPrepareProjection method) test_spin_polarized_band_missing_spin_down_raises() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenvalErrors method) test_spin_polarized_full() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenval method) test_spin_polarized_legacy() (tests.test_diffpes.test_inout.test_eigenval.TestReadEigenval method) test_spin_preset_requires_spin_data() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterPreset method) test_spin_procar_full() (tests.test_diffpes.test_inout.test_procar.TestReadProcar method) test_spin_procar_legacy() (tests.test_diffpes.test_inout.test_procar.TestReadProcar method) test_static_model_shape_has_one_structural_miss() (tests.test_diffpes.test_certify.test_dependencies.TestDependencyCacheInfo method) test_static_vocabulary_is_absent_from_numerical_leaves() (tests.test_diffpes.test_types.test_certification.TestForwardcertificate method) test_stores_compatible_members() (tests.test_diffpes.test_types.test_context.TestWorkflowContext method) test_stores_composition_state() (tests.test_diffpes.test_types.test_contracts.TestCompositionReport method) test_stores_density_arrays() (tests.test_diffpes.test_types.test_dos.TestDensityOfStates method) test_stores_empty_valid_graph() (tests.test_diffpes.test_types.test_provenance.TestProvenanceGraph method) test_stores_explicit_oam() (tests.test_diffpes.test_types.test_bands.TestMakeSpinOrbitalProjection method) test_stores_intensity_and_energy_axis() (tests.test_diffpes.test_types.test_bands.TestArpesSpectrum method) test_stores_line_mode_metadata() (tests.test_diffpes.test_types.test_kpath.TestKPathInfo method) test_stores_linear_vertical_geometry() (tests.test_diffpes.test_types.test_params.TestPolarizationConfig method) test_stores_optional_spin() (tests.test_diffpes.test_types.test_bands.TestMakeOrbitalProjection method) test_stores_static_semantics() (tests.test_diffpes.test_types.test_contracts.TestTransformationContract method) test_stores_valid_graph_summary() (tests.test_diffpes.test_types.test_provenance.TestProvenanceReport method) test_stream_does_not_retain_all_chunks() (tests.test_diffpes.test_certify.test_scalability.TestChecksumMemoryFixture method) test_streamed_and_materialized_records_are_identical() (tests.test_diffpes.test_certify.test_canonical.TestIterCanonicalPytreeChunks method) test_streaming_pytree_matches_equal_jax_values() (tests.test_diffpes.test_certify.test_checksums.TestChecksumPytree method) test_subset_atom_axis_with_indices() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_summarizes_categorized_differences() (tests.test_diffpes.test_types.test_inspection.TestCertificateDiff method) test_summary_answers_identity_provenance_claim_and_derivative_questions() (tests.test_diffpes.test_certify.test_inspect.TestSummarizeCertificate method) test_summary_identifies_model() (tests.test_diffpes.test_certify.test_inspect.TestSummarizeCertificate method) test_supplies_empty_atom_counts() (tests.test_diffpes.test_types.test_volumetric.TestMakeSOCVolumetricData method) (tests.test_diffpes.test_types.test_volumetric.TestMakeVolumetricData method) test_supplies_unit_coefficients() (tests.test_diffpes.test_types.test_radial_params.TestMakeSlaterParams method) test_symmetry__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestGaussian method) test_symmetry__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestGaussian method) test_table_shape() (tests.test_diffpes.test_maths.test_gaunt.TestBuildGauntTable method) test_tabulated_mode() (tests.test_diffpes.test_simul.test_self_energy.TestEvaluateSelfEnergy method) test_tokens_are_immutable_conventions() (tests.test_diffpes.test_types.test_constants.TestParserConstants method) test_total_is_p_plus_d() (tests.test_diffpes.test_simul.test_oam.TestComputeOam method) test_total_preset() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_transformation_registry_is_sorted_and_rejects_duplicates() (tests.test_diffpes.test_certify.test_registry.TestRegisterTransformation method) test_triangle_inequality_violated_returns_zero() (tests.test_diffpes.test_maths.test_gaunt.TestWigner3jSelectionRules method) test_unit_vectors() (tests.test_diffpes.test_simul.test_polarization.TestBuildPolarizationVectors method) test_unknown_check_is_rejected() (tests.test_diffpes.test_certify.test_checks.TestGetCheck method) test_unknown_minor_extensions_survive_round_trip() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateJson method) test_unknown_mode_raises() (tests.test_diffpes.test_simul.test_self_energy.TestSelfEnergyErrors method) test_unknown_node_inspection_is_rejected() (tests.test_diffpes.test_certify.test_provenance.TestLineage method) test_unknown_pol_type_fallback_to_s() (tests.test_diffpes.test_simul.test_polarization.TestBuildEfield method) test_unknown_preset_raises() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_unknown_registry_entries_raise_key_error() (tests.test_diffpes.test_certify.test_registry.TestGetModel method) test_unknown_schema_major_is_rejected_before_interpretation() (tests.test_diffpes.test_inout.test_certificate.TestLoadCertificateJson method) test_unpolarized() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateAdvanced method) (tests.test_diffpes.test_simul.test_spectrum.TestSimulateExpert method) test_unsupported_type_raises() (tests.test_diffpes.test_inout.test_hdf5.TestErrorHandling method) test_unsupported_values_and_invalid_chunk_size_are_rejected() (tests.test_diffpes.test_certify.test_canonical.TestIterCanonicalPytreeChunks method) test_unused_external_input_is_rejected() (tests.test_diffpes.test_certify.test_provenance.TestBuildProvenance method) test_uses_existing_axis() (tests.test_diffpes.test_inout.test_plotting.TestPlotArpesSpectrum method) test_uses_provided_ax() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_validates_each_optional_numeric_field() (tests.test_diffpes.test_types.test_kpath.TestMakeKPathInfo method) test_validation_preserves_gradient() (tests.test_diffpes.test_types.test_bands.TestMakeBandStructure method) test_validation_rejects_shape_mismatch() (tests.test_diffpes.test_inout.test_plotting.TestPlotArpesSpectrum method) test_validation_rejects_wrong_energy_axis_ndim() (tests.test_diffpes.test_inout.test_plotting.TestPlotArpesSpectrum method) test_validation_rejects_wrong_intensity_ndim() (tests.test_diffpes.test_inout.test_plotting.TestPlotArpesSpectrum method) test_value_and_gradients_match_closed_forms__with_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_value_and_gradients_match_closed_forms__without_jit() (tests.test_diffpes.test_simul.test_broadening.TestFermiDirac method) test_values_and_shape_match_free_electron_formula() (tests.test_diffpes.test_simul.test_kinematics.TestFinalStateKInvAng method) test_values_gradients_and_guard() (tests.test_diffpes.test_maths.test_safe.TestSafeArccos method) (tests.test_diffpes.test_maths.test_safe.TestSafeArctan2 method) (tests.test_diffpes.test_maths.test_safe.TestSafeDivide method) (tests.test_diffpes.test_maths.test_safe.TestSafeLog method) (tests.test_diffpes.test_maths.test_safe.TestSafeNorm method) (tests.test_diffpes.test_maths.test_safe.TestSafePower method) (tests.test_diffpes.test_maths.test_safe.TestSafeSqrt method) test_vmap() (tests.test_diffpes.test_utils.test_math.TestPackComplex method) test_vmap_certified_execution() (tests.test_diffpes.test_certify.test_execution.TestCertifyForward method) test_vmap_gradient_matches_elementwise_gradients() (tests.test_diffpes.test_simul.test_kinematics.TestKzFromInnerPotential method) test_vmap_over_sigma_leaf() (tests.test_diffpes.test_simul.test_plan02_gates.TestNoviceScalability method) test_waiver_does_not_pass_failed_claim() (tests.test_diffpes.test_certify.test_waivers.TestRequireActiveWaivers method) test_waiver_policy_must_match_selected_policy() (tests.test_diffpes.test_certify.test_waivers.TestRequireActiveWaivers method) test_warns_by_default() (tests.test_diffpes.test_tightb.test_diagonalize.TestVaspToDiagonalized method) test_weight_shape_mismatch_raises() (tests.test_diffpes.test_inout.test_plotting.TestPlotBandScatterEdgeCases method) test_wirtinger_convention() (tests.test_diffpes.test_gradients_harness.TestGradientHarness method) (tests.test_diffpes.test_utils.test_math.TestComplexAutodiffConvention method) test_with_clim_and_colorbar() (tests.test_diffpes.test_inout.test_plotting.TestPlotArpesSpectrum method) test_with_kpath() (tests.test_diffpes.test_inout.test_helpers.TestCheckConsistency method) test_with_momentum_broadening() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) test_with_self_energy() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) test_work_function_effect() (tests.test_diffpes.test_simul.test_forward.TestSimulateTBRadial method) test_y00_constant() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_y10_cosine() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_y11_sin_cos() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_y1m1_sin_sin() (tests.test_diffpes.test_maths.test_spherical_harmonics.TestRealSphericalHarmonic method) test_yeh_lindau_affects_weights() (tests.test_diffpes.test_simul.test_spectrum.TestSimulateBasicplus method) test_zero__with_jit() (tests.test_diffpes.test_utils.test_math.TestFaddeeva method) test_zero__without_jit() (tests.test_diffpes.test_utils.test_math.TestFaddeeva method) test_zero_argument_limits__with_jit() (tests.test_diffpes.test_radial.test_bessel.TestSphericalBesselJl method) test_zero_argument_limits__without_jit() (tests.test_diffpes.test_radial.test_bessel.TestSphericalBesselJl method) test_zero_axis_returns_identity_with_finite_gradient() (tests.test_diffpes.test_maths.test_rotations.TestRodriguesRotation method) test_zero_rank_certificate_round_trips() (tests.test_diffpes.test_certify.test_execution.TestCertifyForward method) test_zero_rank_uses_finite_condition_sentinel() (tests.test_diffpes.test_certify.test_dependencies.TestInformationSpectrum method) test_zero_volume_lattice_raises() (tests.test_diffpes.test_inout.test_chgcar.TestReadChgcarErrors method) test_zeta_gradient() (tests.test_diffpes.test_types.test_radial_params.TestSlaterParams method) TestAchievedLevels (class in tests.test_diffpes.test_certify.test_policy) TestAggregateAtoms (class in tests.test_diffpes.test_inout.test_helpers) TestApplyKpathTicks (class in tests.test_diffpes.test_inout.test_plotting) TestApplyMomentumBroadening (class in tests.test_diffpes.test_simul.test_resolution) TestArpesSpectrum (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_bands) TestArtifactRef (class in tests.test_diffpes.test_certify.test_checksums) TestArtifactref (class in tests.test_diffpes.test_types.test_certification) TestArtifactResolver (class in tests.test_diffpes.test_types.test_certification) TestAttachCertificateH5 (class in tests.test_diffpes.test_inout.test_certificate) TestBandStructure (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_bands) TestBesselErrors (class in tests.test_diffpes.test_radial.test_bessel) TestBuildArpesKmesh (class in tests.test_diffpes.test_tightb.test_kspace) TestBuildBzMesh (class in tests.test_diffpes.test_tightb.test_kspace) TestBuildEfield (class in tests.test_diffpes.test_simul.test_polarization) TestBuildGauntTable (class in tests.test_diffpes.test_maths.test_gaunt) TestBuildHamiltonianK (class in tests.test_diffpes.test_tightb.test_hamiltonian) TestBuildKmeshHv (class in tests.test_diffpes.test_tightb.test_kspace) TestBuildKpath (class in tests.test_diffpes.test_tightb.test_kspace) TestBuildPolarizationVectors (class in tests.test_diffpes.test_simul.test_polarization) TestBuildProvenance (class in tests.test_diffpes.test_certify.test_provenance) TestCanonicalJson (class in tests.test_diffpes.test_certify.test_canonical) TestCanonicalPytree (class in tests.test_diffpes.test_certify.test_canonical) TestCertificateDiff (class in tests.test_diffpes.test_types.test_inspection) TestCertificateIdentity (class in tests.test_diffpes.test_inout.test_certificate) TestCertificateProcessFixture (class in tests.test_diffpes.test_certify.test_scalability) TestCertificationclaim (class in tests.test_diffpes.test_types.test_certification) TestCertificationcontext (class in tests.test_diffpes.test_types.test_certification) TestCertificationOverheadFixture (class in tests.test_diffpes.test_certify.test_scalability) TestCertifiedresult (class in tests.test_diffpes.test_types.test_certification) TestCertifyForward (class in tests.test_diffpes.test_certify.test_execution) TestCertifyForwardChecked (class in tests.test_diffpes.test_certify.test_execution) TestCheckConsistency (class in tests.test_diffpes.test_inout.test_helpers) TestCheckfunction (class in tests.test_diffpes.test_types.test_certification) TestChecksumBytes (class in tests.test_diffpes.test_certify.test_checksums) TestChecksumChunks (class in tests.test_diffpes.test_certify.test_checksums) TestChecksumFile (class in tests.test_diffpes.test_certify.test_checksums) TestChecksumMemoryFixture (class in tests.test_diffpes.test_certify.test_scalability) TestChecksumPytree (class in tests.test_diffpes.test_certify.test_checksums) TestClearDependencyCache (class in tests.test_diffpes.test_certify.test_dependencies) TestComplexAutodiffConvention (class in tests.test_diffpes.test_utils.test_math) TestComposeTransformations (class in tests.test_diffpes.test_certify.test_contracts) TestCompositionReport (class in tests.test_diffpes.test_types.test_contracts) TestComputeOam (class in tests.test_diffpes.test_simul.test_oam) TestConventionref (class in tests.test_diffpes.test_types.test_certification) TestCrossSectionTables (class in tests.test_diffpes.test_types.test_constants) TestCrystalGeometry (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_geometry) TestDatasetFlags (class in tests.test_diffpes.test_inout.test_hdf5) TestDensityOfStates (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_dos) TestDependencyCacheInfo (class in tests.test_diffpes.test_certify.test_dependencies) TestDependencyMap (class in tests.test_diffpes.test_certify.test_dependencies) TestDependencymap (class in tests.test_diffpes.test_types.test_certification) TestDerivativeEvidence (class in tests.test_diffpes.test_certify.test_evidence) TestDerivativeevidence (class in tests.test_diffpes.test_types.test_certification) TestDetectorAnglesToKpar (class in tests.test_diffpes.test_simul.test_kinematics) TestDetectorRotation (class in tests.test_diffpes.test_simul.test_polarization) TestDiagonalizedBands (class in tests.test_diffpes.test_types.test_tb_model) TestDiagonalizeSingleK (class in tests.test_diffpes.test_tightb.test_diagonalize) TestDiagonalizeTB (class in tests.test_diffpes.test_tightb.test_diagonalize) TestDiffCertificates (class in tests.test_diffpes.test_certify.test_inspect) TestDipoleIntensitiesAllOrbitals (class in tests.test_diffpes.test_maths.test_dipole) TestDipoleIntensityOrbital (class in tests.test_diffpes.test_maths.test_dipole) TestDipoleMatrixElements (class in tests.test_diffpes.test_simul.test_polarization) TestDipoleMatrixElementSingle (class in tests.test_diffpes.test_maths.test_dipole) TestDomainpredicate (class in tests.test_diffpes.test_types.test_certification) TestDomainresult (class in tests.test_diffpes.test_types.test_certification) TestEffectiveInformation (class in tests.test_diffpes.test_certify.test_provenance) TestEigenvectorOrbitalWeights (class in tests.test_diffpes.test_tightb.test_projections) TestEmissionAngles (class in tests.test_diffpes.test_simul.test_kinematics) TestErrorHandling (class in tests.test_diffpes.test_inout.test_hdf5) TestEvaluateClaim (class in tests.test_diffpes.test_certify.test_evidence) TestEvaluateDomain (class in tests.test_diffpes.test_certify.test_evidence) TestEvaluateEvidence (class in tests.test_diffpes.test_certify.test_evidence) TestEvaluatePolicy (class in tests.test_diffpes.test_certify.test_policy) TestEvaluateSelfEnergy (class in tests.test_diffpes.test_simul.test_self_energy) TestEvidenceref (class in tests.test_diffpes.test_types.test_certification) TestEvidencereport (class in tests.test_diffpes.test_types.test_certification) TestExecuteTbRadial (class in tests.test_diffpes.test_certify.test_models) TestExecutionmanifest (class in tests.test_diffpes.test_types.test_certification) TestExpandedParams (class in tests.test_diffpes.test_simul.test_expanded) TestExperimentGeometry (class in tests.test_diffpes.test_types.test_experiment) TestExplainClaim (class in tests.test_diffpes.test_certify.test_inspect) TestFaddeeva (class in tests.test_diffpes.test_utils.test_math) TestFermiDirac (class in tests.test_diffpes.test_simul.test_broadening) TestFilesystemArtifactResolver (class in tests.test_diffpes.test_certify.test_resolvers) TestFinalizeCertificate (class in tests.test_diffpes.test_inout.test_certificate) TestFinalStateKInvAng (class in tests.test_diffpes.test_simul.test_kinematics) TestFirstBzMask (class in tests.test_diffpes.test_tightb.test_kspace) TestForwardcertificate (class in tests.test_diffpes.test_types.test_certification) TestForwardmodelspec (class in tests.test_diffpes.test_types.test_certification) TestFreezeRegistry (class in tests.test_diffpes.test_certify.test_registry) TestFullDensityOfStates (class in tests.test_diffpes.test_types.test_dos) TestGauntLookup (class in tests.test_diffpes.test_maths.test_gaunt) TestGaussian (class in tests.test_diffpes.test_simul.test_broadening) TestGetCheck (class in tests.test_diffpes.test_certify.test_checks) TestGetModel (class in tests.test_diffpes.test_certify.test_registry) TestGetTransformation (class in tests.test_diffpes.test_certify.test_registry) TestGradientHarness (class in tests.test_diffpes.test_gradients_harness) TestHandshakeReport (class in tests.test_diffpes.test_types.test_certification) TestHeuristicWeights (class in tests.test_diffpes.test_simul.test_crosssections) TestHydrogenicRadial (class in tests.test_diffpes.test_radial.test_wavefunctions) TestHydrogenicRadialErrors (class in tests.test_diffpes.test_radial.test_wavefunctions) TestInformationSpectrum (class in tests.test_diffpes.test_certify.test_dependencies) TestInformationspectrum (class in tests.test_diffpes.test_types.test_certification) TestInformationState (class in tests.test_diffpes.test_types.test_provenance) TestInvalidatedClaims (class in tests.test_diffpes.test_certify.test_provenance) TestIterCanonicalPytreeChunks (class in tests.test_diffpes.test_certify.test_canonical) TestKGrid (class in tests.test_diffpes.test_types.test_kpath) TestKineticEnergyEv (class in tests.test_diffpes.test_simul.test_kinematics) TestKparToDetectorAngles (class in tests.test_diffpes.test_simul.test_kinematics) TestKPath (class in tests.test_diffpes.test_types.test_kpath) TestKpathArcLength (class in tests.test_diffpes.test_tightb.test_kspace) TestKPathInfo (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_kpath) TestKpointsCartToFrac (class in tests.test_diffpes.test_tightb.test_kspace) TestKpointsFracToCart (class in tests.test_diffpes.test_tightb.test_kspace) TestKzFromInnerPotential (class in tests.test_diffpes.test_simul.test_kinematics) TestLaguerreRecurrence (class in tests.test_diffpes.test_radial.test_wavefunctions) TestLineage (class in tests.test_diffpes.test_certify.test_provenance) TestLinearizedForward (class in tests.test_diffpes.test_certify.test_dependencies) TestListBandScatterPresets (class in tests.test_diffpes.test_inout.test_plotting) TestListChecks (class in tests.test_diffpes.test_certify.test_checks) TestListHandshakes (class in tests.test_diffpes.test_certify.test_registry) TestListModels (class in tests.test_diffpes.test_certify.test_registry) TestListRegisteredModels (class in tests.test_diffpes.test_certify.test_registry) TestListTransformations (class in tests.test_diffpes.test_certify.test_registry) TestLoadCertificateH5 (class in tests.test_diffpes.test_inout.test_certificate) TestLoadCertificateJson (class in tests.test_diffpes.test_inout.test_certificate) TestLoadFromH5 (class in tests.test_diffpes.test_inout.test_hdf5) TestLoadVaspContext (class in tests.test_diffpes.test_simul.test_workflow) TestLoadVaspContextEdgeCases (class in tests.test_diffpes.test_simul.test_workflow) TestMake1DChainModel (class in tests.test_diffpes.test_tightb.test_hamiltonian) TestMake1dChainModel (class in tests.test_diffpes.test_types.test_tb_model) TestMakeArpesSpectrum (class in tests.test_diffpes.test_types.test_bands) TestMakeArtifactRef (class in tests.test_diffpes.test_types.test_certification) TestMakeBandStructure (class in tests.test_diffpes.test_types.test_bands) TestMakeCertificateDiff (class in tests.test_diffpes.test_types.test_inspection) TestMakeCertificationClaim (class in tests.test_diffpes.test_types.test_certification) TestMakeCertificationContext (class in tests.test_diffpes.test_types.test_certification) TestMakeCertifiedResult (class in tests.test_diffpes.test_types.test_certification) TestMakeCompositionReport (class in tests.test_diffpes.test_types.test_contracts) TestMakeConventionRef (class in tests.test_diffpes.test_types.test_certification) TestMakeCrystalGeometry (class in tests.test_diffpes.test_types.test_geometry) TestMakeDensityOfStates (class in tests.test_diffpes.test_types.test_dos) TestMakeDependencyMap (class in tests.test_diffpes.test_types.test_certification) TestMakeDerivativeEvidence (class in tests.test_diffpes.test_types.test_certification) TestMakeDiagonalizedBands (class in tests.test_diffpes.test_types.test_tb_model) TestMakeDomainPredicate (class in tests.test_diffpes.test_types.test_certification) TestMakeDomainResult (class in tests.test_diffpes.test_types.test_certification) TestMakeEvidenceRef (class in tests.test_diffpes.test_types.test_certification) TestMakeEvidenceReport (class in tests.test_diffpes.test_types.test_certification) TestMakeExecutionManifest (class in tests.test_diffpes.test_types.test_certification) TestMakeExpandedSimulationParams (class in tests.test_diffpes.test_types.test_params) TestMakeExperimentGeometry (class in tests.test_diffpes.test_types.test_experiment) TestMakeForwardCertificate (class in tests.test_diffpes.test_types.test_certification) TestMakeForwardModelSpec (class in tests.test_diffpes.test_types.test_certification) TestMakeFullDensityOfStates (class in tests.test_diffpes.test_types.test_dos) TestMakeGrapheneModel (class in tests.test_diffpes.test_tightb.test_hamiltonian) (class in tests.test_diffpes.test_types.test_tb_model) TestMakeHandshakeReport (class in tests.test_diffpes.test_types.test_certification) TestMakeInformationSpectrum (class in tests.test_diffpes.test_types.test_certification) TestMakeInformationState (class in tests.test_diffpes.test_types.test_provenance) TestMakeKGrid (class in tests.test_diffpes.test_types.test_kpath) TestMakeKPath (class in tests.test_diffpes.test_types.test_kpath) TestMakeKPathInfo (class in tests.test_diffpes.test_types.test_kpath) TestMakeOrbitalBasis (class in tests.test_diffpes.test_types.test_radial_params) TestMakeOrbitalProjection (class in tests.test_diffpes.test_types.test_bands) TestMakePolarizationConfig (class in tests.test_diffpes.test_types.test_params) TestMakePolicyReport (class in tests.test_diffpes.test_types.test_certification) TestMakeProvenanceGraph (class in tests.test_diffpes.test_types.test_provenance) TestMakeProvenanceReport (class in tests.test_diffpes.test_types.test_provenance) TestMakeRegisteredModel (class in tests.test_diffpes.test_types.test_certification) TestMakeRegisteredTransformation (class in tests.test_diffpes.test_types.test_certification) TestMakeRegistrationHandshake (class in tests.test_diffpes.test_types.test_certification) TestMakeRegistryReport (class in tests.test_diffpes.test_types.test_certification) TestMakeRegistrySnapshot (class in tests.test_diffpes.test_types.test_certification) TestMakeReproductionReport (class in tests.test_diffpes.test_types.test_certification) TestMakeSelfEnergyConfig (class in tests.test_diffpes.test_types.test_self_energy) TestMakeSensitivityMap (class in tests.test_diffpes.test_types.test_certification) TestMakeSimulationParams (class in tests.test_diffpes.test_types.test_params) TestMakeSlaterParams (class in tests.test_diffpes.test_types.test_radial_params) TestMakeSOCVolumetricData (class in tests.test_diffpes.test_types.test_volumetric) TestMakeSpinBandStructure (class in tests.test_diffpes.test_types.test_bands) TestMakeSpinOrbitalProjection (class in tests.test_diffpes.test_types.test_bands) TestMakeTBModel (class in tests.test_diffpes.test_types.test_tb_model) TestMakeTransformationContract (class in tests.test_diffpes.test_types.test_contracts) TestMakeTransformationRecord (class in tests.test_diffpes.test_types.test_certification) TestMakeVerificationReport (class in tests.test_diffpes.test_types.test_certification) TestMakeVolumetricData (class in tests.test_diffpes.test_types.test_volumetric) TestMakeWaiverRecord (class in tests.test_diffpes.test_types.test_certification) TestMakeWaiverReport (class in tests.test_diffpes.test_types.test_certification) TestMakeWorkflowContext (class in tests.test_diffpes.test_types.test_context) TestMappingArtifactResolver (class in tests.test_diffpes.test_certify.test_resolvers) TestNoviceCarrierGradients (class in tests.test_diffpes.test_simul.test_plan02_gates) TestNoviceScalability (class in tests.test_diffpes.test_simul.test_plan02_gates) TestOrbitalBasis (class in tests.test_diffpes.test_types.test_radial_params) TestOrbitalCoefficients (class in tests.test_diffpes.test_tightb.test_projections) TestOrbitalConstants (class in tests.test_diffpes.test_types.test_constants) TestOrbitalProjection (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_bands) TestPackagedModelCard (class in tests.test_diffpes.test_certify.test_registry) TestPackComplex (class in tests.test_diffpes.test_utils.test_math) TestParseChecksum (class in tests.test_diffpes.test_certify.test_checksums) TestParserConstants (class in tests.test_diffpes.test_types.test_constants) TestPhotonWavevector (class in tests.test_diffpes.test_simul.test_polarization) TestPlotArpesSpectrum (class in tests.test_diffpes.test_inout.test_plotting) TestPlotArpesWithKpath (class in tests.test_diffpes.test_inout.test_plotting) TestPlotBandScatterEdgeCases (class in tests.test_diffpes.test_inout.test_plotting) TestPlotBandScatterPreset (class in tests.test_diffpes.test_inout.test_plotting) TestPlotBandScatterWithKpath (class in tests.test_diffpes.test_inout.test_plotting) TestPolarizationConfig (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_params) TestPolarizationFromAngles (class in tests.test_diffpes.test_simul.test_polarization) TestPolarizationToSpherical (class in tests.test_diffpes.test_simul.test_polarization) TestPolicyreport (class in tests.test_diffpes.test_types.test_certification) TestPrepareCertification (class in tests.test_diffpes.test_certify.test_execution) TestPrepareProjection (class in tests.test_diffpes.test_simul.test_workflow) TestProvenanceGraph (class in tests.test_diffpes.test_types.test_provenance) TestProvenanceReport (class in tests.test_diffpes.test_types.test_provenance) TestRadialIntegral (class in tests.test_diffpes.test_radial.test_integrate) TestRadialIntegrateErrors (class in tests.test_diffpes.test_radial.test_integrate) TestReadChgcar (class in tests.test_diffpes.test_inout.test_chgcar) TestReadChgcarErrors (class in tests.test_diffpes.test_inout.test_chgcar) TestReadDoscar (class in tests.test_diffpes.test_inout.test_doscar) TestReadDoscarFull (class in tests.test_diffpes.test_inout.test_doscar) TestReadDoscarPdosHeader (class in tests.test_diffpes.test_inout.test_doscar) TestReadEigenval (class in tests.test_diffpes.test_inout.test_eigenval) TestReadEigenvalErrors (class in tests.test_diffpes.test_inout.test_eigenval) TestReadKpoints (class in tests.test_diffpes.test_inout.test_kpoints) TestReadKpointsErrors (class in tests.test_diffpes.test_inout.test_kpoints) TestReadPoscar (class in tests.test_diffpes.test_inout.test_poscar) TestReadProcar (class in tests.test_diffpes.test_inout.test_procar) TestReadProcarErrors (class in tests.test_diffpes.test_inout.test_procar) TestReadProcarSOC (class in tests.test_diffpes.test_inout.test_procar) TestRealSphericalHarmonic (class in tests.test_diffpes.test_maths.test_spherical_harmonics) TestRealSphericalHarmonicsAll (class in tests.test_diffpes.test_maths.test_spherical_harmonics) TestReduceOrbitals (class in tests.test_diffpes.test_inout.test_helpers) TestRegisterBuiltinModels (class in tests.test_diffpes.test_certify.test_models) TestRegisterCheck (class in tests.test_diffpes.test_certify.test_checks) TestRegisteredmodel (class in tests.test_diffpes.test_types.test_certification) TestRegisteredtransformation (class in tests.test_diffpes.test_types.test_certification) TestRegisterHandshake (class in tests.test_diffpes.test_certify.test_registry) TestRegisterModel (class in tests.test_diffpes.test_certify.test_registry) TestRegisterTransformation (class in tests.test_diffpes.test_certify.test_registry) TestRegistrationHandshake (class in tests.test_diffpes.test_types.test_certification) TestRegistryManifest (class in tests.test_diffpes.test_certify.test_registry) TestRegistryreport (class in tests.test_diffpes.test_types.test_certification) TestRegistrySnapshot (class in tests.test_diffpes.test_certify.test_registry) TestRegistrysnapshot (class in tests.test_diffpes.test_types.test_certification) TestRenderModelCard (class in tests.test_diffpes.test_certify.test_registry) TestReproduceForward (class in tests.test_diffpes.test_certify.test_reproduction) TestReproductionreport (class in tests.test_diffpes.test_types.test_certification) TestRequireActiveWaivers (class in tests.test_diffpes.test_certify.test_waivers) TestResolveArtifact (class in tests.test_diffpes.test_certify.test_resolvers) TestResultChecksum (class in tests.test_diffpes.test_certify.test_checksums) TestRodriguesRotation (class in tests.test_diffpes.test_maths.test_rotations) TestRotateFrameVectors (class in tests.test_diffpes.test_simul.test_polarization) TestRotatePolarizationGrid (class in tests.test_diffpes.test_simul.test_polarization) TestRunVaspWorkflow (class in tests.test_diffpes.test_simul.test_workflow) tests.test_diffpes.test_certify.test_canonical module tests.test_diffpes.test_certify.test_checks module tests.test_diffpes.test_certify.test_checksums module tests.test_diffpes.test_certify.test_contracts module tests.test_diffpes.test_certify.test_dependencies module tests.test_diffpes.test_certify.test_evidence module tests.test_diffpes.test_certify.test_execution module tests.test_diffpes.test_certify.test_inspect module tests.test_diffpes.test_certify.test_models module tests.test_diffpes.test_certify.test_policy module tests.test_diffpes.test_certify.test_provenance module tests.test_diffpes.test_certify.test_registry module tests.test_diffpes.test_certify.test_reproduction module tests.test_diffpes.test_certify.test_resolvers module tests.test_diffpes.test_certify.test_scalability module tests.test_diffpes.test_certify.test_waivers module tests.test_diffpes.test_gradients_harness module tests.test_diffpes.test_inout.test_certificate module tests.test_diffpes.test_inout.test_chgcar module tests.test_diffpes.test_inout.test_doscar module tests.test_diffpes.test_inout.test_eigenval module tests.test_diffpes.test_inout.test_hdf5 module tests.test_diffpes.test_inout.test_hdf5_all_carriers module tests.test_diffpes.test_inout.test_helpers module tests.test_diffpes.test_inout.test_kpoints module tests.test_diffpes.test_inout.test_plotting module tests.test_diffpes.test_inout.test_poscar module tests.test_diffpes.test_inout.test_procar module tests.test_diffpes.test_maths.test_dipole module tests.test_diffpes.test_maths.test_gaunt module tests.test_diffpes.test_maths.test_rotations module tests.test_diffpes.test_maths.test_safe module tests.test_diffpes.test_maths.test_spherical_harmonics module tests.test_diffpes.test_radial.test_bessel module tests.test_diffpes.test_radial.test_integrate module tests.test_diffpes.test_radial.test_wavefunctions module tests.test_diffpes.test_simul.test_broadening module tests.test_diffpes.test_simul.test_crosssections module tests.test_diffpes.test_simul.test_expanded module tests.test_diffpes.test_simul.test_forward module tests.test_diffpes.test_simul.test_kinematics module tests.test_diffpes.test_simul.test_oam module tests.test_diffpes.test_simul.test_plan02_gates module tests.test_diffpes.test_simul.test_polarization module tests.test_diffpes.test_simul.test_resolution module tests.test_diffpes.test_simul.test_self_energy module tests.test_diffpes.test_simul.test_spectrum module tests.test_diffpes.test_simul.test_tb_radial_gradients module tests.test_diffpes.test_simul.test_workflow module tests.test_diffpes.test_tightb.test_diagonalize module tests.test_diffpes.test_tightb.test_hamiltonian module tests.test_diffpes.test_tightb.test_kspace module tests.test_diffpes.test_tightb.test_projections module tests.test_diffpes.test_types.test_aliases module tests.test_diffpes.test_types.test_bands module tests.test_diffpes.test_types.test_certification module tests.test_diffpes.test_types.test_constants module tests.test_diffpes.test_types.test_context module tests.test_diffpes.test_types.test_contracts module tests.test_diffpes.test_types.test_dos module tests.test_diffpes.test_types.test_experiment module tests.test_diffpes.test_types.test_geometry module tests.test_diffpes.test_types.test_inspection module tests.test_diffpes.test_types.test_kpath module tests.test_diffpes.test_types.test_params module tests.test_diffpes.test_types.test_provenance module tests.test_diffpes.test_types.test_radial_params module tests.test_diffpes.test_types.test_self_energy module tests.test_diffpes.test_types.test_tb_model module tests.test_diffpes.test_types.test_volumetric module tests.test_diffpes.test_utils.test_math module TestSafeArccos (class in tests.test_diffpes.test_maths.test_safe) TestSafeArctan2 (class in tests.test_diffpes.test_maths.test_safe) TestSafeDivide (class in tests.test_diffpes.test_maths.test_safe) TestSafeLog (class in tests.test_diffpes.test_maths.test_safe) TestSafeNorm (class in tests.test_diffpes.test_maths.test_safe) TestSafePower (class in tests.test_diffpes.test_maths.test_safe) TestSafeSqrt (class in tests.test_diffpes.test_maths.test_safe) TestSaveCertificateJson (class in tests.test_diffpes.test_inout.test_certificate) TestSaveToH5 (class in tests.test_diffpes.test_inout.test_hdf5) TestSelectAtoms (class in tests.test_diffpes.test_inout.test_helpers) TestSelectAtomsWithOAM (class in tests.test_diffpes.test_inout.test_helpers) TestSelfEnergyConfig (class in tests.test_diffpes.test_types.test_self_energy) TestSelfEnergyErrors (class in tests.test_diffpes.test_simul.test_self_energy) TestSemanticChecksum (class in tests.test_diffpes.test_certify.test_checksums) TestSensitivityMap (class in tests.test_diffpes.test_certify.test_dependencies) TestSensitivitymap (class in tests.test_diffpes.test_types.test_certification) TestSimulateAdvanced (class in tests.test_diffpes.test_simul.test_spectrum) TestSimulateAdvancedExpanded (class in tests.test_diffpes.test_simul.test_expanded) TestSimulateBasic (class in tests.test_diffpes.test_simul.test_spectrum) TestSimulateBasicExpanded (class in tests.test_diffpes.test_simul.test_expanded) TestSimulateBasicplus (class in tests.test_diffpes.test_simul.test_spectrum) TestSimulateBasicplusExpanded (class in tests.test_diffpes.test_simul.test_expanded) TestSimulateContext (class in tests.test_diffpes.test_simul.test_workflow) TestSimulateExpanded (class in tests.test_diffpes.test_simul.test_expanded) TestSimulateExpert (class in tests.test_diffpes.test_simul.test_spectrum) TestSimulateExpertExpanded (class in tests.test_diffpes.test_simul.test_expanded) TestSimulateNovice (class in tests.test_diffpes.test_simul.test_spectrum) TestSimulateNoviceExpanded (class in tests.test_diffpes.test_simul.test_expanded) TestSimulateSoc (class in tests.test_diffpes.test_simul.test_spectrum) TestSimulateSocExpanded (class in tests.test_diffpes.test_simul.test_expanded) TestSimulateTBRadial (class in tests.test_diffpes.test_simul.test_forward) TestSimulationParams (class in tests.test_diffpes.test_inout.test_hdf5) (class in tests.test_diffpes.test_types.test_params) TestSlaterParams (class in tests.test_diffpes.test_types.test_radial_params) TestSlaterRadial (class in tests.test_diffpes.test_radial.test_wavefunctions) TestSlaterRadialErrors (class in tests.test_diffpes.test_radial.test_wavefunctions) TestSOCVolumetricData (class in tests.test_diffpes.test_types.test_volumetric) TestSphericalBesselJl (class in tests.test_diffpes.test_radial.test_bessel) TestSpinBandStructure (class in tests.test_diffpes.test_types.test_bands) TestSpinOrbitalProjection (class in tests.test_diffpes.test_types.test_bands) TestStaticMetadataEncoding (class in tests.test_diffpes.test_inout.test_hdf5) TestSummarizeCertificate (class in tests.test_diffpes.test_certify.test_inspect) TestTBModel (class in tests.test_diffpes.test_types.test_tb_model) TestTBRadialBaselineGradient (class in tests.test_diffpes.test_simul.test_tb_radial_gradients) TestTBRadialCarrierGradients (class in tests.test_diffpes.test_simul.test_tb_radial_gradients) TestTbRadialModelSpec (class in tests.test_diffpes.test_certify.test_models) TestTransformationContract (class in tests.test_diffpes.test_types.test_contracts) TestTransformationrecord (class in tests.test_diffpes.test_types.test_certification) TestUnpackComplex (class in tests.test_diffpes.test_utils.test_math) TestValidateComposition (class in tests.test_diffpes.test_certify.test_contracts) TestValidateContract (class in tests.test_diffpes.test_certify.test_contracts) TestValidateHandshake (class in tests.test_diffpes.test_certify.test_registry) TestValidateProvenance (class in tests.test_diffpes.test_certify.test_provenance) TestValidateRegistry (class in tests.test_diffpes.test_certify.test_registry) TestValidateRegistryManifest (class in tests.test_diffpes.test_certify.test_registry) TestValidateWaiver (class in tests.test_diffpes.test_certify.test_waivers) TestValidateWaivers (class in tests.test_diffpes.test_certify.test_waivers) TestVaspToDiagonalized (class in tests.test_diffpes.test_tightb.test_diagonalize) TestVerificationreport (class in tests.test_diffpes.test_types.test_certification) TestVerifyCertificate (class in tests.test_diffpes.test_certify.test_execution) TestVerifyEvidence (class in tests.test_diffpes.test_certify.test_resolvers) TestVoigt (class in tests.test_diffpes.test_simul.test_broadening) TestVolumetricData (class in tests.test_diffpes.test_types.test_volumetric) TestWaiverRecord (class in tests.test_diffpes.test_types.test_certification) TestWaiverReport (class in tests.test_diffpes.test_types.test_certification) TestWigner3jSelectionRules (class in tests.test_diffpes.test_maths.test_gaunt) TestWorkflowContext (class in tests.test_diffpes.test_types.test_context) TestYehLindauWeights (class in tests.test_diffpes.test_simul.test_crosssections) TestZscoreNormalize (class in tests.test_diffpes.test_utils.test_math) theta (diffpes.types.PolarizationConfig attribute) threshold (diffpes.types.InformationSpectrum attribute) (diffpes.types.SensitivityMap attribute) tolerance (diffpes.types.CertificationClaim attribute) (diffpes.types.DomainResult attribute) (diffpes.types.EvidenceRef attribute) (diffpes.types.ReproductionReport attribute) topological_order (diffpes.types.ProvenanceGraph attribute) (diffpes.types.ProvenanceReport attribute) total_dos (diffpes.types.DensityOfStates attribute) total_dos_down (diffpes.types.FullDensityOfStates attribute) total_dos_up (diffpes.types.FullDensityOfStates attribute) traced (diffpes.types.DependencyMap attribute) transformation_count (diffpes.types.RegistryReport attribute) transformation_id (diffpes.types.TransformationContract attribute) (diffpes.types.TransformationRecord attribute) transformation_refs (diffpes.types.CompositionReport attribute) (diffpes.types.RegistrationHandshake attribute) transformation_version (diffpes.types.TransformationContract attribute) (diffpes.types.TransformationRecord attribute) TransformationContract (class in diffpes.types) TransformationRecord (class in diffpes.types) transformations (diffpes.types.CertificationContext attribute) (diffpes.types.ForwardCertificate attribute) (diffpes.types.RegistrySnapshot attribute) U units (diffpes.types.DomainPredicate attribute) unpack_complex() (in module diffpes.utils) V valid (diffpes.types.CompositionReport attribute) (diffpes.types.ProvenanceReport attribute) (diffpes.types.RegistryReport attribute) (diffpes.types.WaiverReport attribute) validate_composition() (in module diffpes.certify) validate_contract() (in module diffpes.certify) validate_handshake() (in module diffpes.certify) validate_provenance() (in module diffpes.certify) validate_registry() (in module diffpes.certify) validate_registry_manifest() (in module diffpes.certify) validate_waiver() (in module diffpes.certify) validate_waivers() (in module diffpes.certify) validation_errors (diffpes.types.ProvenanceGraph attribute) value (diffpes.types.CertifiedResult attribute) vasp_to_diagonalized() (in module diffpes.tightb) VerificationReport (class in diffpes.types) verify_certificate() (in module diffpes.certify) verify_evidence() (in module diffpes.certify) version (diffpes.types.ConventionRef attribute) vjp_probes (diffpes.types.DerivativeEvidence attribute) voigt() (in module diffpes.simul) VolumetricData (class in diffpes.types) W waiver_id (diffpes.types.WaiverRecord attribute) (diffpes.types.WaiverReport attribute) WaiverRecord (class in diffpes.types) WaiverReport (class in diffpes.types) waivers (diffpes.types.CertificationContext attribute) (diffpes.types.ForwardCertificate attribute) weights (diffpes.types.kpath.KPathInfo attribute) (diffpes.types.KPathInfo attribute) work_function_ev (diffpes.types.experiment.ExperimentGeometry attribute) (diffpes.types.ExperimentGeometry attribute) WorkflowContext (class in diffpes.types) X x_polarized() (in module tests.test_diffpes.test_maths.test_dipole) Y yeh_lindau_weights() (in module diffpes.simul) Z z_polarized() (in module tests.test_diffpes.test_maths.test_dipole) zeta (diffpes.types.SlaterParams attribute) zscore_normalize() (in module diffpes.utils)