Index A | B | C | D | E | F | G | I | L | M | N | O | P | R | S | T | U | W A Ansatz (class in deepqmc.types) apply() (deepqmc.types.Ansatz method) as_pyscf() (deepqmc.hamil.MolecularHamiltonian method) B Batch (in module deepqmc.types) C chain() (in module deepqmc.sampling) combine_samplers() (in module deepqmc.sampling) CombinedEdgeFeature (class in deepqmc.gnn.edge_features) compute_mean_overlap() (in module deepqmc.loss.overlap) compute_mean_overlap_tangent() (in module deepqmc.loss.overlap) compute_psi_ratio() (in module deepqmc.loss.overlap) compute_single_sample_psi_ratios() (in module deepqmc.loss.overlap) compute_wave_function_values() (in module deepqmc.loss.overlap) ConvolutionElectronUpdateFeature (class in deepqmc.gnn.update_features) D DataDict (in module deepqmc.types) DecorrSampler (class in deepqmc.sampling) deepqmc.fit module deepqmc.gnn.edge_features module deepqmc.gnn.electron_gnn module deepqmc.gnn.graph module deepqmc.gnn.update_features module deepqmc.hamil module deepqmc.hkext module deepqmc.loss.overlap module deepqmc.molecule module deepqmc.optimizer module deepqmc.sampling module deepqmc.train module deepqmc.wf.nn_wave_function module DifferenceEdgeFeature (class in deepqmc.gnn.edge_features) DistancePowerEdgeFeature (class in deepqmc.gnn.edge_features) 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) ElectronSampler (class in deepqmc.sampling.base) F from_file() (deepqmc.molecule.Molecule class method) from_name() (deepqmc.molecule.Molecule class method) G GaussianEdgeFeature (class in deepqmc.gnn.edge_features) GLU (class in deepqmc.hkext) GraphEdgeBuilder() (in module deepqmc.gnn.graph) GraphUpdate() (in module deepqmc.gnn.graph) I Identity (class in deepqmc.hkext) init() (deepqmc.optimizer.Optimizer method) (deepqmc.sampling.base.ElectronSampler method) (deepqmc.types.Ansatz method) init_sample() (deepqmc.hamil.MolecularHamiltonian method) L LangevinSampler (class in deepqmc.sampling) LaplacianFactory (class in deepqmc.hamil) log (deepqmc.types.Psi attribute) M MetropolisSampler (class in deepqmc.sampling) MLP (class in deepqmc.hkext) module deepqmc.fit deepqmc.gnn.edge_features deepqmc.gnn.electron_gnn deepqmc.gnn.graph deepqmc.gnn.update_features deepqmc.hamil deepqmc.hkext deepqmc.loss.overlap deepqmc.molecule deepqmc.optimizer deepqmc.sampling deepqmc.train deepqmc.wf.nn_wave_function 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 NeuralNetworkWaveFunction (class in deepqmc.wf) 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) NucleiEmbedding (class in deepqmc.gnn.electron_gnn) O opt (deepqmc.types.TrainState attribute) Optimizer (class in deepqmc.optimizer) OverlapGradientScaleFactory (class in deepqmc.loss.overlap) P ParametrizedWaveFunction (in module deepqmc.types) params (deepqmc.types.TrainState attribute) Params (in module deepqmc.types) PhysicalConfiguration (class in deepqmc.types) Psi (class in deepqmc.types) R ResampledSampler (class in deepqmc.sampling) ResidualConnection (class in deepqmc.hkext) ResidualElectronUpdateFeature (class in deepqmc.gnn.update_features) S sample() (deepqmc.sampling.base.ElectronSampler method) sampler (deepqmc.types.TrainState attribute) SamplerState (in module deepqmc.types) 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) sign (deepqmc.types.Psi attribute) ssp() (in module deepqmc.hkext) Stats (in module deepqmc.types) step() (deepqmc.optimizer.Optimizer method) SumPool (class in deepqmc.hkext) symmetrize_overlap_with_clipped_geometric_mean() (in module deepqmc.loss.overlap) T train() (in module deepqmc.train) TrainState (class in deepqmc.types) U update() (deepqmc.sampling.base.ElectronSampler method) UpdateFeature (class in deepqmc.gnn.update_features) W WaveFunction (in module deepqmc.types)