API_MIGRATION.csv

previous,replacement,note
gradscf.BoundNeuralXCFunctional,gradscf.model.neural_xc.BoundNeuralXCFunctional,Import from the owning module
gradscf.BoundXCFunctionalProtocol,gradscf.tools.protocols.BoundXCFunctionalProtocol,Import from the owning module
gradscf.CLASSIC_XC_SPECS,gradscf.dft.CLASSIC_XC_SPECS,Import from the owning module
gradscf.CartesianAO,gradscf.integrals.CartesianAO,Import from the owning module
gradscf.CartesianBasis,gradscf.integrals.CartesianBasis,Import from the owning module
gradscf.DifferentiableSCF,gradscf.scf.DifferentiableSCF,Import from the owning module
gradscf.DifferentiableSCFConfig,gradscf.scf.DifferentiableSCFConfig,Import from the owning module
gradscf.DifferentiableSCFInfo,gradscf.scf.DifferentiableSCFInfo,Import from the owning module
gradscf.DispersionCorrectedFunctional,gradscf.model.neural_d.DispersionCorrectedFunctional,Import from the owning module
gradscf.DispersionFunctional,gradscf.model.neural_d.DispersionFunctional,Import from the owning module
gradscf.ExperimentConfig,gradscf.model.neural_xc.workflows.ExperimentConfig,Import from the owning module
gradscf.ExperimentPipeline,gradscf.model.neural_xc.workflows.ExperimentPipeline,Import from the owning module
gradscf.ExperimentRun,gradscf.model.neural_xc.workflows.ExperimentRun,Import from the owning module
gradscf.GradDFTDispersionNetwork,gradscf.model.neural_d.GradDFTDispersionNetwork,Import from the owning module
gradscf.GroundStateReference,gradscf.tools.types.GroundStateReference,Import from the owning module
gradscf.HARTREE_TO_EV,gradscf.tools.spectra.HARTREE_TO_EV,Import from the owning module
gradscf.MissingDependencyError,gradscf.tools.upstreams.MissingDependencyError,Import from the owning module
gradscf.MolecularTrainingConfig,gradscf.model.neural_xc.training.MolecularTrainingConfig,Import from the owning module
gradscf.MolecularTrainingDatum,gradscf.model.neural_xc.training.MolecularTrainingDatum,Import from the owning module
gradscf.MoleculeConfig,gradscf.tools.api.MoleculeConfig,Import from the owning module
gradscf.MoleculeReferenceProtocol,gradscf.tools.protocols.MoleculeReferenceProtocol,Import from the owning module
gradscf.MoleculeRun,gradscf.model.neural_xc.workflows.MoleculeRun,Import from the owning module
gradscf.MoleculeSpecConfig,gradscf.model.neural_xc.workflows.MoleculeSpecConfig,Import from the owning module
gradscf.NeuralExcitedStateRun,gradscf.model.neural_xc.workflows.NeuralExcitedStateRun,Import from the owning module
gradscf.NeuralXCHybridFunctional,gradscf.model.neural_xc.NeuralXCHybridFunctional,Import from the owning module
gradscf.NeuralXCMixingMLP,gradscf.model.neural_xc.NeuralXCMixingMLP,Import from the owning module
gradscf.NeuralXCTrainingConfig,gradscf.model.neural_xc.workflows.NeuralXCTrainingConfig,Import from the owning module
gradscf.OutputConfig,gradscf.model.neural_xc.workflows.OutputConfig,Import from the owning module
gradscf.OutputPaths,gradscf.model.neural_xc.workflows.OutputPaths,Import from the owning module
gradscf.PipelineRun,gradscf.model.neural_xc.workflows.PipelineRun,Import from the owning module
gradscf.QuadratureGrid,gradscf.scf.QuadratureGrid,Import from the owning module
gradscf.RHFConfig,gradscf.scf.RHFConfig,Import from the owning module
gradscf.RHFResult,gradscf.scf.RHFResult,Import from the owning module
gradscf.RKSConfig,gradscf.scf.RKSConfig,Import from the owning module
gradscf.RKSResult,gradscf.scf.RKSResult,Import from the owning module
gradscf.ResidualMixingMLP,gradscf.model.neural_xc.ResidualMixingMLP,Import from the owning module
gradscf.RestrictedCasidaTDDFT,gradscf.tddft.RestrictedCasidaTDDFT,Import from the owning module
gradscf.RestrictedFeatureBundle,gradscf.dft.libxc_jax.jax_libxc.RestrictedFeatureBundle,Import from the owning module
gradscf.RestrictedMolecule,gradscf.scf.RestrictedMolecule,Import from the owning module
gradscf.SimulationConfig,gradscf.model.neural_xc.workflows.SimulationConfig,Import from the owning module
gradscf.SpectrumGridConfig,gradscf.model.neural_xc.workflows.SpectrumGridConfig,Import from the owning module
gradscf.SpectrumRun,gradscf.model.neural_xc.workflows.SpectrumRun,Import from the owning module
gradscf.SystemConfig,gradscf.model.neural_xc.workflows.SystemConfig,Import from the owning module
gradscf.TDAResult,gradscf.tddft.TDAResult,Import from the owning module
gradscf.TDDFTResult,gradscf.tddft.TDDFTResult,Import from the owning module
gradscf.TraditionalXCFunctional,gradscf.dft.TraditionalXCFunctional,Import from the owning module
gradscf.TrainingRun,gradscf.model.neural_xc.workflows.TrainingRun,Import from the owning module
gradscf.UKSConfig,gradscf.scf.UKSConfig,Import from the owning module
gradscf.UKSResult,gradscf.scf.UKSResult,Import from the owning module
gradscf.UnrestrictedCasidaTDDFT,gradscf.tddft.UnrestrictedCasidaTDDFT,Import from the owning module
gradscf.UnrestrictedMolecule,gradscf.scf.UnrestrictedMolecule,Import from the owning module
gradscf.UnrestrictedTDA,gradscf.tddft.UnrestrictedTDA,Import from the owning module
gradscf.UnrestrictedTDAResult,gradscf.tddft.UnrestrictedTDAResult,Import from the owning module
gradscf.UnrestrictedTDDFTResult,gradscf.tddft.UnrestrictedTDDFTResult,Import from the owning module
gradscf.XCFunctionalProtocol,gradscf.tools.protocols.XCFunctionalProtocol,Import from the owning module
gradscf.b3lyp_component_basis,gradscf.dft.libxc_jax.jax_libxc.b3lyp_component_basis,Import from the owning module
gradscf.b3lyp_component_coefficients,gradscf.dft.libxc_jax.jax_libxc.b3lyp_component_coefficients,Import from the owning module
gradscf.benzene_experiment_config,gradscf.model.neural_xc.workflows.presets.benzene_experiment_config,Import from the owning module
gradscf.benzene_strict_jax_experiment_config,gradscf.model.neural_xc.workflows.presets.benzene_experiment_config,Import from the owning module
gradscf.bse.reference_from_source,gradscf.bse.reference.reference_from_source,Import from the owning module
gradscf.build_dispersion_pair_inputs,gradscf.model.neural_d.build_dispersion_pair_inputs,Import from the owning module
gradscf.build_hcore,gradscf.integrals.build_hcore,Import from the owning module
gradscf.build_jk_from_df,gradscf.integrals.molecular.jk.build_jk_from_df,Import from the owning module
gradscf.build_molecule,gradscf.tools.api.build_molecule,Import from the owning module
gradscf.calculate_distances,gradscf.model.neural_d.calculate_distances,Import from the owning module
gradscf.cartesian_angular_tuples,gradscf.integrals.cartesian_angular_tuples,Import from the owning module
gradscf.create_train_state,gradscf.model.neural_xc.training.trainer.create_train_state,Import from the owning module
gradscf.create_train_state_from_molecule,gradscf.model.neural_xc.training.trainer.create_train_state_from_molecule,Import from the owning module
gradscf.density_matching_penalty,gradscf.model.neural_xc.training.density_matching_penalty,Import from the owning module
gradscf.density_on_grid,gradscf.model.neural_xc.training.density_on_grid,Import from the owning module
gradscf.density_on_grid_spin_resolved,gradscf.model.neural_xc.training.density_on_grid_spin_resolved,Import from the owning module
gradscf.dft.restricted_molecule_from_spec_with_jax_rks,"dft.RKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.dft.rks.restricted_molecule_from_spec_with_jax_rks,"dft.RKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.dft.rks.unrestricted_molecule_from_spec_with_jax_uks,"dft.UKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.dft.unrestricted_molecule_from_spec_with_jax_uks,"dft.UKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.eri_element,gradscf.integrals.eri_element,Import from the owning module
gradscf.eri_tensor,gradscf.integrals.eri_tensor,Import from the owning module
gradscf.eri_tensor_screened,gradscf.integrals.eri_tensor_screened,Import from the owning module
gradscf.eri_to_df_factors,gradscf.integrals.molecular.factorization.eri_to_df_factors,Import from the owning module
gradscf.eval_xc_energy_density,gradscf.dft.libxc_jax.jax_libxc.eval_xc_energy_density,Import from the owning module
gradscf.evaluate_cartesian_ao,gradscf.integrals.evaluate_cartesian_ao,Import from the owning module
gradscf.gen_tda_vind,gradscf.tddft.gen_tda_vind,Import from the owning module
gradscf.gen_tdhf_vind,gradscf.tddft.gen_tdhf_vind,Import from the owning module
gradscf.ground_state_from_grad_dft_molecule,gradscf.tools.upstreams.ground_state_from_grad_dft_molecule,Import from the owning module
gradscf.gw.qp_residual,gradscf.gw.qp.qp_residual,Import from the owning module
gradscf.gw.sigma_imag_part,gradscf.gw.self_energy.sigma_imag_part,Import from the owning module
gradscf.gw.sigma_residue_part,gradscf.gw.self_energy.sigma_residue_part,Import from the owning module
gradscf.has_grad_dft,gradscf.tools.upstreams.has_grad_dft,Import from the owning module
gradscf.has_jax_xc,gradscf.tools.upstreams.has_jax_xc,Import from the owning module
gradscf.hybrid_coeff,gradscf.dft.libxc_jax.jax_libxc.hybrid_coeff,Import from the owning module
gradscf.kinetic_element,gradscf.integrals.kinetic_element,Import from the owning module
gradscf.kinetic_matrix,gradscf.integrals.kinetic_matrix,Import from the owning module
gradscf.load_jax_xc,gradscf.dft.libxc_jax.jax_xc_adapter.load_jax_xc,Import from the owning module
gradscf.lorentzian_spectrum,gradscf.tools.spectra.lorentzian_spectrum,Import from the owning module
gradscf.make_b3lyp_functional,gradscf.dft.make_b3lyp_functional,Import from the owning module
gradscf.make_classic_xc_functional,gradscf.dft.make_classic_xc_functional,Import from the owning module
gradscf.make_dispersion_corrected_functional,gradscf.model.neural_d.make_dispersion_corrected_functional,Import from the owning module
gradscf.make_fixed_density_predictor,gradscf.model.neural_xc.training.make_fixed_density_predictor,Import from the owning module
gradscf.make_functional,gradscf.model.neural_xc.make_functional,Import from the owning module
gradscf.make_ground_state_predictor,gradscf.model.neural_xc.training.make_ground_state_predictor,Import from the owning module
gradscf.make_lda_functional,gradscf.dft.make_lda_functional,Import from the owning module
gradscf.make_molecular_eval,gradscf.model.neural_xc.training.trainer.make_molecular_eval,Import from the owning module
gradscf.make_molecular_loss_and_grad,gradscf.model.neural_xc.training.trainer.make_molecular_loss_and_grad,Import from the owning module
gradscf.make_molecular_train_step,gradscf.model.neural_xc.training.trainer.make_molecular_train_step,Import from the owning module
gradscf.make_neural_d_functional,gradscf.model.neural_d.make_neural_d_functional,Import from the owning module
gradscf.make_neural_xc_functional,gradscf.model.neural_xc.make_neural_xc_functional,Import from the owning module
gradscf.make_pbe0_functional,gradscf.dft.make_pbe0_functional,Import from the owning module
gradscf.make_pbe_functional,gradscf.dft.make_pbe_functional,Import from the owning module
gradscf.make_self_consistent_predictor,gradscf.model.neural_xc.training.make_self_consistent_predictor,Import from the owning module
gradscf.molecular_loss,gradscf.model.neural_xc.training.molecular_loss,Import from the owning module
gradscf.nuclear_attraction_element,gradscf.integrals.nuclear_attraction_element,Import from the owning module
gradscf.nuclear_attraction_matrix,gradscf.integrals.nuclear_attraction_matrix,Import from the owning module
gradscf.nuclear_repulsion_energy,gradscf.scf.nuclear_repulsion_energy,Import from the owning module
gradscf.oscillator_strengths,gradscf.tools.spectra.oscillator_strengths,Import from the owning module
gradscf.overlap_element,gradscf.integrals.overlap_element,Import from the owning module
gradscf.overlap_matrix,gradscf.integrals.overlap_matrix,Import from the owning module
gradscf.parse_xc,gradscf.dft.libxc_jax.jax_libxc.parse_xc,Import from the owning module
gradscf.predict_excitation_energies,gradscf.model.neural_xc.training.predict_excitation_energies,Import from the owning module
gradscf.predict_excitation_spectrum,gradscf.model.neural_xc.training.predict_excitation_spectrum,Import from the owning module
gradscf.predict_ground_state_density,gradscf.model.neural_xc.training.predict_ground_state_density,Import from the owning module
gradscf.predict_ground_state_molecule,gradscf.model.neural_xc.training.predict_ground_state_molecule,Import from the owning module
gradscf.predict_ground_state_total_energy,gradscf.model.neural_xc.training.predict_ground_state_total_energy,Import from the owning module
gradscf.put_molecule_on_device,gradscf.tools.device.put_molecule_on_device,Import from the owning module
gradscf.put_restricted_molecule_on_device,gradscf.tools.device.put_restricted_molecule_on_device,Import from the owning module
gradscf.resolve_coefficient_prior_values,gradscf.model.neural_xc.resolve_coefficient_prior_values,Import from the owning module
gradscf.resolve_execution_device,gradscf.tools.device.resolve_execution_device,Import from the owning module
gradscf.restricted_grid_features,gradscf.tools.features.restricted_grid_features,Import from the owning module
gradscf.restricted_molecule_from_spec_with_jax_rks,"dft.RKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.run_and_report,gradscf.model.neural_xc.workflows.pipeline.run_and_report,Import from the owning module
gradscf.run_and_report_from_spec,gradscf.model.neural_xc.workflows.pipeline.run_and_report,Import from the owning module
gradscf.run_experiment,gradscf.model.neural_xc.workflows.pipeline.run_experiment,Import from the owning module
gradscf.run_molecule_from_spec,gradscf.model.neural_xc.workflows.core.run_molecule_from_spec,Import from the owning module
gradscf.run_neural_xc_spectrum_pipeline,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.run_neural_xc_spectrum_pipeline_from_molecule_spec,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.run_neural_xc_spectrum_pipeline_from_spec,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.run_pipeline,gradscf.tools.api.run_pipeline,Import from the owning module
gradscf.run_pipeline_core_from_molecule_spec,gradscf.model.neural_xc.workflows.core.run_pipeline_core,Import from the owning module
gradscf.run_pipeline_core_from_spec,gradscf.model.neural_xc.workflows.core.run_pipeline_core,Import from the owning module
gradscf.run_rhf,gradscf.scf.run_rhf,Import from the owning module
gradscf.run_rhf_from_integrals,gradscf.scf.run_rhf_from_integrals,Import from the owning module
gradscf.run_rks_from_integrals,gradscf.scf.run_rks_from_integrals,Import from the owning module
gradscf.run_spectrum_pipeline,gradscf.tools.api.run_spectrum_pipeline,Import from the owning module
gradscf.run_uks_from_integrals,gradscf.scf.run_uks_from_integrals,Import from the owning module
gradscf.scale_restricted_grid_features,gradscf.tools.features.scale_restricted_grid_features,Import from the owning module
gradscf.scf.RKSIntegralInputs,gradscf.integrals.RKSIntegralInputs,Import from the owning module
gradscf.scf.UKSIntegralInputs,gradscf.integrals.UKSIntegralInputs,Import from the owning module
gradscf.scf.attach_scf_backward,gradscf.scf.autodiff.attach_scf_backward,Import from the owning module
gradscf.scf.build_rks_integral_inputs,gradscf.integrals.build_rks_integral_inputs,Import from the owning module
gradscf.scf.build_uks_integral_inputs,gradscf.integrals.build_uks_integral_inputs,Import from the owning module
gradscf.scf.builders.restricted_molecule_from_spec_with_jax_rks,"dft.RKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.scf.builders.unrestricted_molecule_from_spec_with_jax_uks,"dft.UKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.scf.normalize_scf_gradient_mode,gradscf.scf.autodiff.normalize_scf_gradient_mode,Import from the owning module
gradscf.scf.restricted_molecule_from_spec_with_jax_rks,"dft.RKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.scf.unrestricted_molecule_from_spec_with_jax_uks,"dft.UKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.schwarz_bounds,gradscf.integrals.schwarz_bounds,Import from the owning module
gradscf.semilocal_terms,gradscf.dft.libxc_jax.jax_libxc.semilocal_terms,Import from the owning module
gradscf.spin_summed_density_matrix,gradscf.tools.upstreams.spin_summed_density_matrix,Import from the owning module
gradscf.tdscf.RestrictedCasidaTDDFT,gradscf.tddft.RestrictedCasidaTDDFT,Import from the owning module
gradscf.tdscf.UnrestrictedCasidaTDDFT,gradscf.tddft.UnrestrictedCasidaTDDFT,Import from the owning module
gradscf.tdscf.UnrestrictedTDA,gradscf.tddft.UnrestrictedTDA,Import from the owning module
gradscf.tdscf.gen_tda_vind,gradscf.tddft.gen_tda_vind,Import from the owning module
gradscf.tdscf.gen_tdhf_vind,gradscf.tddft.gen_tdhf_vind,Import from the owning module
gradscf.training.create_train_state,gradscf.model.neural_xc.training.trainer.create_train_state,Import from the owning module
gradscf.training.create_train_state_from_molecule,gradscf.model.neural_xc.training.trainer.create_train_state_from_molecule,Import from the owning module
gradscf.training.make_molecular_eval,gradscf.model.neural_xc.training.trainer.make_molecular_eval,Import from the owning module
gradscf.training.make_molecular_loss_and_grad,gradscf.model.neural_xc.training.trainer.make_molecular_loss_and_grad,Import from the owning module
gradscf.training.make_molecular_train_step,gradscf.model.neural_xc.training.trainer.make_molecular_train_step,Import from the owning module
gradscf.transition_dipoles,gradscf.tools.spectra.transition_dipoles,Import from the owning module
gradscf.unrestricted_molecule_from_spec_with_jax_uks,"dft.UKS(mol, ...).run().to_reference()",Construct mol with gto.M; the former builder is private
gradscf.water_experiment_config,gradscf.model.neural_xc.workflows.presets.water_experiment_config,Import from the owning module
gradscf.water_strict_jax_experiment_config,gradscf.model.neural_xc.workflows.presets.water_experiment_config,Import from the owning module
gradscf.workflows.benzene_experiment_config,gradscf.model.neural_xc.workflows.presets.benzene_experiment_config,Import from the owning module
gradscf.workflows.benzene_strict_jax_experiment_config,gradscf.model.neural_xc.workflows.presets.benzene_experiment_config,Import from the owning module
gradscf.workflows.core.run_pipeline_core_from_molecule_spec,gradscf.model.neural_xc.workflows.core.run_pipeline_core,Import from the owning module
gradscf.workflows.core.run_pipeline_core_from_spec,gradscf.model.neural_xc.workflows.core.run_pipeline_core,Import from the owning module
gradscf.workflows.pipeline.run_and_report_from_molecule_spec,gradscf.model.neural_xc.workflows.pipeline.run_and_report,Import from the owning module
gradscf.workflows.pipeline.run_and_report_from_spec,gradscf.model.neural_xc.workflows.pipeline.run_and_report,Import from the owning module
gradscf.workflows.pipeline.run_molecule_from_spec,gradscf.model.neural_xc.workflows.core.run_molecule_from_spec,Import from the owning module
gradscf.workflows.pipeline.run_neural_xc_spectrum_pipeline_from_molecule_spec,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.workflows.pipeline.run_neural_xc_spectrum_pipeline_from_spec,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.workflows.presets.benzene_strict_jax_experiment_config,gradscf.model.neural_xc.workflows.presets.benzene_experiment_config,Import from the owning module
gradscf.workflows.presets.water_strict_jax_experiment_config,gradscf.model.neural_xc.workflows.presets.water_experiment_config,Import from the owning module
gradscf.workflows.run_and_report,gradscf.model.neural_xc.workflows.pipeline.run_and_report,Import from the owning module
gradscf.workflows.run_and_report_from_molecule_spec,gradscf.model.neural_xc.workflows.pipeline.run_and_report,Import from the owning module
gradscf.workflows.run_and_report_from_spec,gradscf.model.neural_xc.workflows.pipeline.run_and_report,Import from the owning module
gradscf.workflows.run_experiment,gradscf.model.neural_xc.workflows.pipeline.run_experiment,Import from the owning module
gradscf.workflows.run_molecule_from_spec,gradscf.model.neural_xc.workflows.core.run_molecule_from_spec,Import from the owning module
gradscf.workflows.run_neural_xc_spectrum_pipeline,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.workflows.run_neural_xc_spectrum_pipeline_from_molecule_spec,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.workflows.run_neural_xc_spectrum_pipeline_from_spec,gradscf.model.neural_xc.workflows.pipeline.run_neural_xc_spectrum_pipeline,Import from the owning module
gradscf.workflows.run_pipeline_core_from_molecule_spec,gradscf.model.neural_xc.workflows.core.run_pipeline_core,Import from the owning module
gradscf.workflows.run_pipeline_core_from_spec,gradscf.model.neural_xc.workflows.core.run_pipeline_core,Import from the owning module
gradscf.workflows.water_experiment_config,gradscf.model.neural_xc.workflows.presets.water_experiment_config,Import from the owning module
gradscf.workflows.water_strict_jax_experiment_config,gradscf.model.neural_xc.workflows.presets.water_experiment_config,Import from the owning module
gradscf.xc_type,gradscf.dft.libxc_jax.jax_libxc.xc_type,Import from the owning module
gradscf.training,gradscf.model.neural_xc.training,XC training is model-owned; NNAO has its own training module
gradscf.workflows,gradscf.model.neural_xc.workflows,Experiment workflows are model-owned
gradscf.training.forces,gradscf.scf.forces,Generic energy and force differentiation