Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | R | S | T | U | V | W | Z A ACZBForceMonitor (class in deepqmc.observable) ACZVForceMonitor (class in deepqmc.observable) ACZVQForceAntiMonitor (class in deepqmc.observable) ACZVQForceMonitor (class in deepqmc.observable) ACZVQZBForceMonitor (class in deepqmc.observable) ACZVZBForceMonitor (class in deepqmc.observable) ACZVZBQForceMonitor (class in deepqmc.observable) align_rng_key_across_devices() (in module deepqmc.parallel) all_device_max() (in module deepqmc.parallel) all_device_mean() (in module deepqmc.parallel) all_device_median() (in module deepqmc.parallel) all_device_min() (in module deepqmc.parallel) all_device_quantile() (in module deepqmc.parallel) all_device_std() (in module deepqmc.parallel) angle() (in module deepqmc.geom) angstrom_to_bohr() (in module deepqmc.units) Ansatz (class in deepqmc.types) AnsatzFactory (in module deepqmc.types) antithetic_wrapper() (in module deepqmc.force) apply() (deepqmc.types.Ansatz method) as_pyscf() (deepqmc.hamil.MolecularHamiltonian method) AtomCenteredDistribution (class in deepqmc.sampling.electron_sample_initializers) AtomCenteredElectronInitializer (class in deepqmc.sampling.electron_sample_initializers) B Backflow (class in deepqmc.wf.omni) BareForceAntiMonitor (class in deepqmc.observable) BareForceMonitor (class in deepqmc.observable) Batch (in module deepqmc.types) batch_size_extractor() (in module deepqmc.kfacext) bohr_to_angstrom() (in module deepqmc.units) broadcast_to_devices() (in module deepqmc.parallel) buffer (deepqmc.ewm.EWMState attribute) C CartesianCoordinateTransform (class in deepqmc.geom.coordinate_transform) CenteredRadiallyUniformDistributionFactory (class in deepqmc.geom.zmatrix) CenteredUniformDistributionFactory (class in deepqmc.geom.zmatrix) Checkpoint (class in deepqmc.log) CheckpointStore (class in deepqmc.log) clean_values() (deepqmc.geom.zmatrix.ConcreteZMatrixTemplate method) (deepqmc.geom.zmatrix.StochasticZMatrixTemplate method) clip_local_energy() (in module deepqmc.loss.clip) clip_psi_ratio() (in module deepqmc.loss.clip) clipped_batch_mean_and_std() (in module deepqmc.postprocess.mc_utils) clipped_mean_and_sampling_error() (in module deepqmc.postprocess.mc_utils) ClippedAsymmetricNormalDistributionFactory (class in deepqmc.geom.zmatrix) ClippedNormalDistributionFactory (class in deepqmc.geom.zmatrix) combine_samplers() (in module deepqmc.sampling) CombinedEdgeFeature (class in deepqmc.gnn.edge_features) compute_coefficients_of_differential_operators() (deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian method) compute_local_energy() (in module deepqmc.loss.energy) compute_mean_energy() (in module deepqmc.loss.energy) compute_mean_energy_tangent() (in module deepqmc.loss.energy) compute_mean_overlap() (in module deepqmc.loss.overlap) compute_mean_overlap_tangent() (in module deepqmc.loss.overlap) compute_mean_spin() (in module deepqmc.loss.spin) compute_mean_spin_raising_tangent() (in module deepqmc.loss.spin) compute_mean_spin_tangent() (in module deepqmc.loss.spin) compute_oscillator_strength() (in module deepqmc.oscillator_strength) compute_psi_ratio() (in module deepqmc.loss.overlap) compute_scf_solution() (in module deepqmc.pretrain.pyscfext) compute_single_sample_psi_ratios() (in module deepqmc.loss.overlap) compute_spin_contributions() (in module deepqmc.loss.spin) compute_spin_raising_contributions() (in module deepqmc.loss.spin) compute_wave_function_values() (in module deepqmc.loss.overlap) ConcreteZMatrix (class in deepqmc.geom.zmatrix) ConcreteZMatrixTemplate (class in deepqmc.geom.zmatrix) concretize() (deepqmc.geom.zmatrix.ConcreteZMatrixTemplate method) (deepqmc.geom.zmatrix.StochasticZMatrixTemplate method) concretize_from_cartesian() (deepqmc.geom.zmatrix.ConcreteZMatrixTemplate method) (deepqmc.geom.zmatrix.StochasticZMatrixTemplate method) confs_from_mc() (in module deepqmc.pretrain.pyscfext) ConstantSchedule() (in module deepqmc.utils) ConstraintNucleiSampler (class in deepqmc.sampling.nuclei_samplers) convert_to_per_molecule_format() (in module deepqmc.postprocess.workdir) ConvolutionElectronUpdateFeature (class in deepqmc.gnn.update_features) CoordinateTransform (class in deepqmc.geom.coordinate_transform) create_loss_fn() (in module deepqmc.loss) CuspAsymptotic (class in deepqmc.wf.cusp) D DataDict (in module deepqmc.types) DecorrSampler (class in deepqmc.sampling) deepqmc.exceptions module deepqmc.fit module deepqmc.gnn.edge_features module deepqmc.gnn.electron_gnn module deepqmc.gnn.graph module deepqmc.gnn.update_features module deepqmc.hkext module deepqmc.log module deepqmc.loss.clip module deepqmc.loss.energy module deepqmc.loss.overlap module deepqmc.loss.spin module deepqmc.molecule module deepqmc.parallel module deepqmc.train module deepqmc.units module deepqmc.wf.cusp module deepqmc.wf.env module deepqmc.wf.nn_wave_function module deepqmc.wf.omni module DeepQMCCusp (class in deepqmc.wf.cusp) DeltaDistributionFactory (class in deepqmc.geom.zmatrix) DifferenceEdgeFeature (class in deepqmc.gnn.edge_features) dihedral() (in module deepqmc.geom) distance() (in module deepqmc.geom) DistancePowerEdgeFeature (class in deepqmc.gnn.edge_features) DistributionFactory (class in deepqmc.geom.zmatrix.stochastic) E edge_factory() (deepqmc.gnn.electron_gnn.ElectronGNN method) EdgeFeature (class in deepqmc.gnn.edge_features) EdgeSumElectronUpdateFeature (class in deepqmc.gnn.update_features) ElectronEmbedding (class in deepqmc.gnn.electron_gnn) ElectronGNN (class in deepqmc.gnn.electron_gnn) ElectronGNNLayer (class in deepqmc.gnn.electron_gnn) ElectronicCuspAsymptotic (class in deepqmc.wf.cusp) ElectronPositionMonitor (class in deepqmc.observable) ElectronSampleInitializer (class in deepqmc.sampling.electron_sample_initializers) ElectronSampler (class in deepqmc.sampling.base) ElectronWarp (class in deepqmc.sampling.base) Energy (in module deepqmc.types) EnergyMonitor (class in deepqmc.observable) equilibrate() (in module deepqmc.sampling) eV_to_hartree() (in module deepqmc.units) eV_to_kcal_mol() (in module deepqmc.units) evaluate_finite_difference_force() (in module deepqmc.force) evaluate_hf_force_ac_zb() (in module deepqmc.force) evaluate_hf_force_ac_zv() (in module deepqmc.force) evaluate_hf_force_ac_zvq() (in module deepqmc.force) evaluate_hf_force_ac_zvqzb() (in module deepqmc.force) evaluate_hf_force_ac_zvzb() (in module deepqmc.force) evaluate_hf_force_ac_zvzbq() (in module deepqmc.force) evaluate_hf_force_bare() (in module deepqmc.force) EWMState (class in deepqmc.ewm) ExponentialEnvelopes (class in deepqmc.wf.env) F finalize() (deepqmc.observable.ObservableMonitor method) FiniteDifferenceForceMonitor (class in deepqmc.observable) fn_elec_warp() (in module deepqmc.sampling.nuclei_samplers) from_cartesian() (deepqmc.geom.coordinate_transform.CoordinateTransform method) from_file() (deepqmc.molecule.Molecule class method) from_name() (deepqmc.molecule.Molecule class method) from_pyscf() (deepqmc.pretrain.gto.GTOBasis class method) from_simplified_config() (deepqmc.geom.zmatrix.ConcreteZMatrixTemplate class method) (deepqmc.geom.zmatrix.StochasticZMatrixTemplate class method) G gather_electron_axis() (in module deepqmc.postprocess.workdir) gather_electrons_on_one_device() (in module deepqmc.parallel) GaussianEdgeFeature (class in deepqmc.gnn.edge_features) GaussianTypeECP (class in deepqmc.ecp.gaussian_type_ecp) GeneralCoordinateTransform (class in deepqmc.geom.coordinate_transform) GLU (class in deepqmc.hkext) GraphEdgeBuilder() (in module deepqmc.gnn.graph) GraphUpdate() (in module deepqmc.gnn.graph) GTOBasis (class in deepqmc.pretrain.gto) H H5Logger (class in deepqmc.log) Hamiltonian (class in deepqmc.hamil) hartree_to_eV() (in module deepqmc.units) hartree_to_kcal_mol() (in module deepqmc.units) I Identity (class in deepqmc.hkext) IdleNucleiSampler (class in deepqmc.sampling.nuclei_samplers) init() (deepqmc.optimizer.Optimizer method) (deepqmc.sampling.base.ElectronSampler method) (deepqmc.sampling.base.NucleiSampler method) (deepqmc.types.Ansatz method) init_ewm() (in module deepqmc.ewm) init_multi_mol_multi_state_ewm() (in module deepqmc.ewm) initialize_sampler_state() (in module deepqmc.sampling) initialize_sampling() (in module deepqmc.sampling) instantiate_ansatz() (in module deepqmc.app) instantiate_predefined_ansatz() (in module deepqmc.postprocess.ansatz_utils) instantiate_wf_from_checkpoint() (in module deepqmc.postprocess.ansatz_utils) InverseSchedule() (in module deepqmc.utils) InvertibleCoordinateTransform (class in deepqmc.geom.coordinate_transform) J Jastrow (class in deepqmc.wf.omni) K kcal_mol_to_eV() (in module deepqmc.units) kcal_mol_to_hartree() (in module deepqmc.units) KeyArray (in module deepqmc.types) KFACOptimizer (class in deepqmc.optimizer) kinetic_term() (deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian method) (deepqmc.physics.Potential method) L LangevinSampler (class in deepqmc.sampling) LaplacianFactory (class in deepqmc.physics) last_checkpoint_iteration() (in module deepqmc.postprocess.workdir) load_parameters() (in module deepqmc.postprocess.checkpoint_utils) local_energy() (deepqmc.hamil.Hamiltonian method) local_potential() (deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian method) (deepqmc.physics.Potential method) local_slice() (in module deepqmc.parallel) log (deepqmc.types.Psi attribute) LossAndGradFunction (class in deepqmc.loss) LossFunction (class in deepqmc.loss) LossFunctionFactory (class in deepqmc.loss) M mean (deepqmc.ewm.EWMState attribute) median_clip_and_mask() (in module deepqmc.loss.clip) median_log_squeeze_and_mask() (in module deepqmc.loss.clip) merge_states() (in module deepqmc.optimizer) MetricLogger (class in deepqmc.log) MetropolisSampler (class in deepqmc.sampling) MLP (class in deepqmc.hkext) module deepqmc.exceptions deepqmc.fit deepqmc.gnn.edge_features deepqmc.gnn.electron_gnn deepqmc.gnn.graph deepqmc.gnn.update_features deepqmc.hkext deepqmc.log deepqmc.loss.clip deepqmc.loss.energy deepqmc.loss.overlap deepqmc.loss.spin deepqmc.molecule deepqmc.parallel deepqmc.train deepqmc.units deepqmc.wf.cusp deepqmc.wf.env deepqmc.wf.nn_wave_function deepqmc.wf.omni MolecularGraphEdgeBuilder() (in module deepqmc.gnn.graph) MolecularHamiltonian (class in deepqmc.hamil) Molecule (class in deepqmc.molecule) MoleculeIdxSampler (class in deepqmc.sampling) MultiElectronicStateSampler (class in deepqmc.sampling.combined_samplers) MultiNuclearGeometrySampler (class in deepqmc.sampling) N NanError NeuralNetworkWaveFunction (class in deepqmc.wf) nn_elec_warp() (in module deepqmc.sampling.nuclei_samplers) no_elec_warp() (in module deepqmc.sampling.nuclei_samplers) no_scaling() (in module deepqmc.loss.overlap) NodeAttentionElectronUpdateFeature (class in deepqmc.gnn.update_features) NodeEdgeMapping (class in deepqmc.gnn.utils) NodeSumElectronUpdateFeature (class in deepqmc.gnn.update_features) nonloc_potential() (deepqmc.ecp.gaussian_type_ecp.GaussianTypeECP method) (deepqmc.physics.Potential method) NoOptimizer (class in deepqmc.optimizer) NuclearCoulombPotential (class in deepqmc.physics) NuclearCuspAsymptotic (class in deepqmc.wf.cusp) NuclearGNNHead (class in deepqmc.wf.omni) NuclearPositionMonitor (class in deepqmc.observable) NucleiEmbedding (class in deepqmc.gnn.electron_gnn) NucleiSampler (class in deepqmc.sampling.base) null() (in module deepqmc.units) O ObservableMonitor (class in deepqmc.observable) OmniNet (class in deepqmc.wf.omni) OppositeSpinExchangeSampler (class in deepqmc.sampling.electron_samplers) opt (deepqmc.types.TrainState attribute) OptaxOptimizer (class in deepqmc.optimizer) Optimizer (class in deepqmc.optimizer) OptimizerFactory (in module deepqmc.types) OptState (in module deepqmc.types) OscillatorStrengthMonitor (class in deepqmc.observable) OverlapGradientScaleFactory (class in deepqmc.loss.overlap) P ParametrizedWaveFunction (in module deepqmc.types) params (deepqmc.ewm.EWMState attribute) (deepqmc.types.TrainState attribute) Params (in module deepqmc.types) path (deepqmc.log.Checkpoint attribute) PermutationNucleiSampler (class in deepqmc.sampling.nuclei_samplers) pexp_normalize_mean() (in module deepqmc.parallel) phys_conf_from_checkpoint() (in module deepqmc.postprocess.checkpoint_utils) PhysicalConfiguration (class in deepqmc.types) pmap() (in module deepqmc.parallel) pmap_all_gather() (in module deepqmc.parallel) PMAP_AXIS_NAME (in module deepqmc.parallel) pmap_pmean() (in module deepqmc.parallel) pmax() (in module deepqmc.parallel) pmean() (in module deepqmc.parallel) pmin() (in module deepqmc.parallel) Potential (class in deepqmc.physics) pretrain() (in module deepqmc.pretrain) PseudoHamiltonian (class in deepqmc.ecp.pseudo_hamiltonian) Psi (class in deepqmc.types) psi_ratio_clip_and_mask() (in module deepqmc.loss.clip) PsiformerCusp (class in deepqmc.wf.cusp) PsiRatioMonitor (class in deepqmc.observable) pyscf_from_chkfile() (in module deepqmc.pretrain.pyscfext) pyscf_from_hamil() (in module deepqmc.pretrain.pyscfext) R RadiallyUniformDistributionFactory (class in deepqmc.geom.zmatrix) read_and_convert_result() (in module deepqmc.postprocess.workdir) read_and_reshape_result() (in module deepqmc.postprocess.workdir) read_average_iteration_time() (in module deepqmc.postprocess.workdir) read_molecules() (in module deepqmc.app) read_workdir() (in module deepqmc.postprocess.workdir) RedundantInternalCoordinateTransform (class in deepqmc.geom.coordinate_transform) replicate_on_devices() (in module deepqmc.parallel) ResidualConnection (class in deepqmc.hkext) ResidualElectronUpdateFeature (class in deepqmc.gnn.update_features) reverse_forward_laplacian() (in module deepqmc.physics) rng_iterator() (in module deepqmc.parallel) S sample() (deepqmc.sampling.base.ElectronSampler method) (deepqmc.sampling.base.NucleiSampler method) sample_from_shell() (deepqmc.sampling.electron_sample_initializers.ShellBasedDistribution method) sampler (deepqmc.types.TrainState attribute) SamplerFactory (in module deepqmc.types) SamplerState (in module deepqmc.types) sampling_error() (in module deepqmc.postprocess.mc_utils) scale_by_energy_gap() (in module deepqmc.loss.overlap) scale_by_energy_std() (in module deepqmc.loss.overlap) scale_by_max_gap_std() (in module deepqmc.loss.overlap) scatter_electrons_to_devices() (in module deepqmc.parallel) select_one_device() (in module deepqmc.parallel) ShellBasedDistribution (class in deepqmc.sampling.electron_sample_initializers) sign (deepqmc.types.Psi attribute) SimplifiedNucleusDependentEnvelopes (class in deepqmc.wf.env) SingleGaussianDistribution (class in deepqmc.sampling.electron_sample_initializers) SparseDerivativeNodeAttentionElectronUpdateFeature (class in deepqmc.gnn.update_features) SparseMultiHeadAttention (class in deepqmc.hkext) SpinMonitor (class in deepqmc.observable) split_on_devices() (in module deepqmc.parallel) split_rng_key_to_devices() (in module deepqmc.parallel) sqerr (deepqmc.ewm.EWMState attribute) ssp() (in module deepqmc.hkext) Stats (in module deepqmc.types) step (deepqmc.ewm.EWMState attribute) (deepqmc.log.Checkpoint attribute) step() (deepqmc.optimizer.Optimizer method) StochasticZMatrix (class in deepqmc.geom.zmatrix) StochasticZMatrixTemplate (class in deepqmc.geom.zmatrix) SubsetCoordinateTransform (class in deepqmc.geom.coordinate_transform) SumPool (class in deepqmc.hkext) symmetrize_overlap_with_clipped_geometric_mean() (in module deepqmc.loss.overlap) T TensorboardMetricLogger (class in deepqmc.log) to_cartesian() (deepqmc.geom.coordinate_transform.InvertibleCoordinateTransform method) (deepqmc.geom.zmatrix.ConcreteZMatrix method) (deepqmc.geom.zmatrix.StochasticZMatrix method) train() (in module deepqmc.train) train_from_checkpoint() (in module deepqmc.app) train_from_factories() (in module deepqmc.app) TrainingBlowup TrainingCrash TrainState (class in deepqmc.types) U UniformDistributionFactory (class in deepqmc.geom.zmatrix) update() (deepqmc.log.H5Logger method) (deepqmc.log.MetricLogger method) (deepqmc.log.TensorboardMetricLogger method) (deepqmc.sampling.base.ElectronSampler method) UpdateFeature (class in deepqmc.gnn.update_features) V value (deepqmc.geom.zmatrix.ConcreteZMatrix property) var (deepqmc.ewm.EWMState attribute) W WaveFunction (in module deepqmc.types) WaveFunctionMonitor (class in deepqmc.observable) Weight (in module deepqmc.types) Z zmatrix_constructor (deepqmc.geom.zmatrix.ConcreteZMatrixTemplate attribute) (deepqmc.geom.zmatrix.StochasticZMatrixTemplate attribute) ZMatrixCoordinateTransform (class in deepqmc.geom.coordinate_transform) ZMatrixSampler (class in deepqmc.sampling.nuclei_samplers)