searchindex.js

Search.setIndex({"alltitles": {"API": [[0, null]], "API reference": [[2, "api-reference"]], "Ansatz": [[1, "ansatz"]], "Basics": [[1, "basics"]], "Command-line interface": [[1, null]], "Create a molecule": [[5, "create-a-molecule"]], "Create a wave function ansatz": [[5, "create-a-wave-function-ansatz"]], "Create the molecular Hamiltonian": [[5, "create-the-molecular-hamiltonian"]], "Custom data types and type aliases": [[0, "custom-data-types-and-type-aliases"]], "Dependencies": [[3, "dependencies"]], "Developing": [[3, "developing"]], "Electron GNN": [[0, "electron-gnn"]], "Evaluate the energy": [[5, "evaluate-the-energy"]], "Excited States": [[1, "excited-states"]], "Excited electronic states": [[0, "excited-electronic-states"]], "Execution on multiple GPUs": [[1, "execution-on-multiple-gpus"]], "Graph neural networks": [[0, "graph-neural-networks"]], "Graphs": [[0, "graphs"]], "Haiku": [[0, "haiku"]], "Hamiltonian": [[1, "hamiltonian"]], "Hyperparameters": [[1, "hyperparameters"]], "Install DeepQMC": [[3, "install-deepqmc"]], "Installation": [[3, null]], "Instantiate a sampler": [[5, "instantiate-a-sampler"]], "Logging": [[5, "logging"]], "Optimization": [[1, "optimization"]], "Optimize the ansatz": [[5, "optimize-the-ansatz"]], "Optimizers": [[0, "module-deepqmc.optimizer"]], "Optimizing electronic excited states": [[5, "optimizing-electronic-excited-states"]], "Optional dependencies": [[3, "optional-dependencies"]], "Pseudopotentials": [[5, "pseudopotentials"]], "Python version": [[3, "python-version"]], "References": [[4, null]], "Sampling": [[0, "sampling"], [1, "sampling"]], "Task": [[1, "task"]], "Training and evaluation": [[0, "training-and-evaluation"]], "Tutorial": [[5, null]], "Update Features": [[0, "update-features"]], "User guide": [[2, "user-guide"]], "Virtual environments": [[3, "virtual-environments"]], "Wave functions": [[0, "wave-functions"]], "Welcome to DeepQMC": [[2, null]]}, "docnames": ["api", "cli", "index", "installation", "refs", "tutorial"], "envversion": {"sphinx": 64, "sphinx.domains.c": 3, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 9, "sphinx.domains.index": 1, "sphinx.domains.javascript": 3, "sphinx.domains.math": 2, "sphinx.domains.python": 4, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "sphinx.ext.intersphinx": 1, "sphinx.ext.todo": 2, "sphinx.ext.viewcode": 1}, "filenames": ["api.rst", "cli.rst", "index.rst", "installation.rst", "refs.rst", "tutorial.rst"], "indexentries": {"ansatz (class in deepqmc.types)": [[0, "deepqmc.types.Ansatz", false]], "apply() (deepqmc.types.ansatz method)": [[0, "deepqmc.types.Ansatz.apply", false]], "as_pyscf() (deepqmc.hamil.molecularhamiltonian method)": [[0, "deepqmc.hamil.MolecularHamiltonian.as_pyscf", false]], "batch (in module deepqmc.types)": [[0, "deepqmc.types.Batch", false]], "chain() (in module deepqmc.sampling)": [[0, "deepqmc.sampling.chain", false]], "combine_samplers() (in module deepqmc.sampling)": [[0, "deepqmc.sampling.combine_samplers", false]], "combinededgefeature (class in deepqmc.gnn.edge_features)": [[0, "deepqmc.gnn.edge_features.CombinedEdgeFeature", false]], "compute_mean_overlap() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.compute_mean_overlap", false]], "compute_mean_overlap_tangent() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.compute_mean_overlap_tangent", false]], "compute_psi_ratio() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.compute_psi_ratio", false]], "compute_single_sample_psi_ratios() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.compute_single_sample_psi_ratios", false]], "compute_wave_function_values() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.compute_wave_function_values", false]], "convolutionelectronupdatefeature (class in deepqmc.gnn.update_features)": [[0, "deepqmc.gnn.update_features.ConvolutionElectronUpdateFeature", false]], "datadict (in module deepqmc.types)": [[0, "deepqmc.types.DataDict", false]], "decorrsampler (class in deepqmc.sampling)": [[0, "deepqmc.sampling.DecorrSampler", false]], "deepqmc.fit": [[0, "module-deepqmc.fit", false]], "deepqmc.gnn.edge_features": [[0, "module-deepqmc.gnn.edge_features", false]], "deepqmc.gnn.electron_gnn": [[0, "module-deepqmc.gnn.electron_gnn", false]], "deepqmc.gnn.graph": [[0, "module-deepqmc.gnn.graph", false]], "deepqmc.gnn.update_features": [[0, "module-deepqmc.gnn.update_features", false]], "deepqmc.hamil": [[0, "module-deepqmc.hamil", false]], "deepqmc.hkext": [[0, "module-deepqmc.hkext", false]], "deepqmc.loss.overlap": [[0, "module-deepqmc.loss.overlap", false]], "deepqmc.molecule": [[0, "module-deepqmc.molecule", false]], "deepqmc.optimizer": [[0, "module-deepqmc.optimizer", false]], "deepqmc.sampling": [[0, "module-deepqmc.sampling", false]], "deepqmc.train": [[0, "module-deepqmc.train", false]], "deepqmc.wf.nn_wave_function": [[0, "module-deepqmc.wf.nn_wave_function", false]], "differenceedgefeature (class in deepqmc.gnn.edge_features)": [[0, "deepqmc.gnn.edge_features.DifferenceEdgeFeature", false]], "distancepoweredgefeature (class in deepqmc.gnn.edge_features)": [[0, "deepqmc.gnn.edge_features.DistancePowerEdgeFeature", false]], "edge_factory() (deepqmc.gnn.electron_gnn.electrongnn method)": [[0, "deepqmc.gnn.electron_gnn.ElectronGNN.edge_factory", false]], "edgefeature (class in deepqmc.gnn.edge_features)": [[0, "deepqmc.gnn.edge_features.EdgeFeature", false]], "edgesumelectronupdatefeature (class in deepqmc.gnn.update_features)": [[0, "deepqmc.gnn.update_features.EdgeSumElectronUpdateFeature", false]], "electronembedding (class in deepqmc.gnn.electron_gnn)": [[0, "deepqmc.gnn.electron_gnn.ElectronEmbedding", false]], "electrongnn (class in deepqmc.gnn.electron_gnn)": [[0, "deepqmc.gnn.electron_gnn.ElectronGNN", false]], "electrongnnlayer (class in deepqmc.gnn.electron_gnn)": [[0, "deepqmc.gnn.electron_gnn.ElectronGNNLayer", false]], "electronsampler (class in deepqmc.sampling.base)": [[0, "deepqmc.sampling.base.ElectronSampler", false]], "from_file() (deepqmc.molecule.molecule class method)": [[0, "deepqmc.molecule.Molecule.from_file", false]], "from_name() (deepqmc.molecule.molecule class method)": [[0, "deepqmc.molecule.Molecule.from_name", false]], "gaussianedgefeature (class in deepqmc.gnn.edge_features)": [[0, "deepqmc.gnn.edge_features.GaussianEdgeFeature", false]], "glu (class in deepqmc.hkext)": [[0, "deepqmc.hkext.GLU", false]], "graphedgebuilder() (in module deepqmc.gnn.graph)": [[0, "deepqmc.gnn.graph.GraphEdgeBuilder", false]], "graphupdate() (in module deepqmc.gnn.graph)": [[0, "deepqmc.gnn.graph.GraphUpdate", false]], "identity (class in deepqmc.hkext)": [[0, "deepqmc.hkext.Identity", false]], "init() (deepqmc.optimizer.optimizer method)": [[0, "deepqmc.optimizer.Optimizer.init", false]], "init() (deepqmc.sampling.base.electronsampler method)": [[0, "deepqmc.sampling.base.ElectronSampler.init", false]], "init() (deepqmc.types.ansatz method)": [[0, "deepqmc.types.Ansatz.init", false]], "init_sample() (deepqmc.hamil.molecularhamiltonian method)": [[0, "deepqmc.hamil.MolecularHamiltonian.init_sample", false]], "langevinsampler (class in deepqmc.sampling)": [[0, "deepqmc.sampling.LangevinSampler", false]], "laplacianfactory (class in deepqmc.hamil)": [[0, "deepqmc.hamil.LaplacianFactory", false]], "log (deepqmc.types.psi attribute)": [[0, "deepqmc.types.Psi.log", false]], "metropolissampler (class in deepqmc.sampling)": [[0, "deepqmc.sampling.MetropolisSampler", false]], "mlp (class in deepqmc.hkext)": [[0, "deepqmc.hkext.MLP", false]], "module": [[0, "module-deepqmc.fit", false], [0, "module-deepqmc.gnn.edge_features", false], [0, "module-deepqmc.gnn.electron_gnn", false], [0, "module-deepqmc.gnn.graph", false], [0, "module-deepqmc.gnn.update_features", false], [0, "module-deepqmc.hamil", false], [0, "module-deepqmc.hkext", false], [0, "module-deepqmc.loss.overlap", false], [0, "module-deepqmc.molecule", false], [0, "module-deepqmc.optimizer", false], [0, "module-deepqmc.sampling", false], [0, "module-deepqmc.train", false], [0, "module-deepqmc.wf.nn_wave_function", false]], "moleculargraphedgebuilder() (in module deepqmc.gnn.graph)": [[0, "deepqmc.gnn.graph.MolecularGraphEdgeBuilder", false]], "molecularhamiltonian (class in deepqmc.hamil)": [[0, "deepqmc.hamil.MolecularHamiltonian", false]], "molecule (class in deepqmc.molecule)": [[0, "deepqmc.molecule.Molecule", false]], "moleculeidxsampler (class in deepqmc.sampling)": [[0, "deepqmc.sampling.MoleculeIdxSampler", false]], "multielectronicstatesampler (class in deepqmc.sampling.combined_samplers)": [[0, "deepqmc.sampling.combined_samplers.MultiElectronicStateSampler", false]], "multinucleargeometrysampler (class in deepqmc.sampling)": [[0, "deepqmc.sampling.MultiNuclearGeometrySampler", false]], "neuralnetworkwavefunction (class in deepqmc.wf)": [[0, "deepqmc.wf.NeuralNetworkWaveFunction", false]], "no_scaling() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.no_scaling", false]], "nodeattentionelectronupdatefeature (class in deepqmc.gnn.update_features)": [[0, "deepqmc.gnn.update_features.NodeAttentionElectronUpdateFeature", false]], "nodeedgemapping (class in deepqmc.gnn.utils)": [[0, "deepqmc.gnn.utils.NodeEdgeMapping", false]], "nodesumelectronupdatefeature (class in deepqmc.gnn.update_features)": [[0, "deepqmc.gnn.update_features.NodeSumElectronUpdateFeature", false]], "nucleiembedding (class in deepqmc.gnn.electron_gnn)": [[0, "deepqmc.gnn.electron_gnn.NucleiEmbedding", false]], "opt (deepqmc.types.trainstate attribute)": [[0, "deepqmc.types.TrainState.opt", false]], "optimizer (class in deepqmc.optimizer)": [[0, "deepqmc.optimizer.Optimizer", false]], "overlapgradientscalefactory (class in deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.OverlapGradientScaleFactory", false]], "parametrizedwavefunction (in module deepqmc.types)": [[0, "deepqmc.types.ParametrizedWaveFunction", false]], "params (deepqmc.types.trainstate attribute)": [[0, "deepqmc.types.TrainState.params", false]], "params (in module deepqmc.types)": [[0, "deepqmc.types.Params", false]], "physicalconfiguration (class in deepqmc.types)": [[0, "deepqmc.types.PhysicalConfiguration", false]], "psi (class in deepqmc.types)": [[0, "deepqmc.types.Psi", false]], "resampledsampler (class in deepqmc.sampling)": [[0, "deepqmc.sampling.ResampledSampler", false]], "residualconnection (class in deepqmc.hkext)": [[0, "deepqmc.hkext.ResidualConnection", false]], "residualelectronupdatefeature (class in deepqmc.gnn.update_features)": [[0, "deepqmc.gnn.update_features.ResidualElectronUpdateFeature", false]], "sample() (deepqmc.sampling.base.electronsampler method)": [[0, "deepqmc.sampling.base.ElectronSampler.sample", false]], "sampler (deepqmc.types.trainstate attribute)": [[0, "deepqmc.types.TrainState.sampler", false]], "samplerstate (in module deepqmc.types)": [[0, "deepqmc.types.SamplerState", false]], "scale_by_energy_gap() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.scale_by_energy_gap", false]], "scale_by_energy_std() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.scale_by_energy_std", false]], "scale_by_max_gap_std() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.scale_by_max_gap_std", false]], "sign (deepqmc.types.psi attribute)": [[0, "deepqmc.types.Psi.sign", false]], "ssp() (in module deepqmc.hkext)": [[0, "deepqmc.hkext.ssp", false]], "stats (in module deepqmc.types)": [[0, "deepqmc.types.Stats", false]], "step() (deepqmc.optimizer.optimizer method)": [[0, "deepqmc.optimizer.Optimizer.step", false]], "sumpool (class in deepqmc.hkext)": [[0, "deepqmc.hkext.SumPool", false]], "symmetrize_overlap_with_clipped_geometric_mean() (in module deepqmc.loss.overlap)": [[0, "deepqmc.loss.overlap.symmetrize_overlap_with_clipped_geometric_mean", false]], "train() (in module deepqmc.train)": [[0, "deepqmc.train.train", false]], "trainstate (class in deepqmc.types)": [[0, "deepqmc.types.TrainState", false]], "update() (deepqmc.sampling.base.electronsampler method)": [[0, "deepqmc.sampling.base.ElectronSampler.update", false]], "updatefeature (class in deepqmc.gnn.update_features)": [[0, "deepqmc.gnn.update_features.UpdateFeature", false]], "wavefunction (in module deepqmc.types)": [[0, "deepqmc.types.WaveFunction", false]]}, "objects": {"deepqmc": [[0, 0, 0, "-", "fit"], [0, 0, 0, "-", "hamil"], [0, 0, 0, "-", "hkext"], [0, 0, 0, "-", "molecule"], [0, 0, 0, "-", "optimizer"], [0, 0, 0, "-", "sampling"], [0, 0, 0, "-", "train"]], "deepqmc.gnn": [[0, 0, 0, "-", "edge_features"], [0, 0, 0, "-", "electron_gnn"], [0, 0, 0, "-", "graph"], [0, 0, 0, "-", "update_features"]], "deepqmc.gnn.edge_features": [[0, 1, 1, "", "CombinedEdgeFeature"], [0, 1, 1, "", "DifferenceEdgeFeature"], [0, 1, 1, "", "DistancePowerEdgeFeature"], [0, 1, 1, "", "EdgeFeature"], [0, 1, 1, "", "GaussianEdgeFeature"]], "deepqmc.gnn.electron_gnn": [[0, 1, 1, "", "ElectronEmbedding"], [0, 1, 1, "", "ElectronGNN"], [0, 1, 1, "", "ElectronGNNLayer"], [0, 1, 1, "", "NucleiEmbedding"]], "deepqmc.gnn.electron_gnn.ElectronGNN": [[0, 2, 1, "", "edge_factory"]], "deepqmc.gnn.graph": [[0, 3, 1, "", "GraphEdgeBuilder"], [0, 3, 1, "", "GraphUpdate"], [0, 3, 1, "", "MolecularGraphEdgeBuilder"]], "deepqmc.gnn.update_features": [[0, 1, 1, "", "ConvolutionElectronUpdateFeature"], [0, 1, 1, "", "EdgeSumElectronUpdateFeature"], [0, 1, 1, "", "NodeAttentionElectronUpdateFeature"], [0, 1, 1, "", "NodeSumElectronUpdateFeature"], [0, 1, 1, "", "ResidualElectronUpdateFeature"], [0, 1, 1, "", "UpdateFeature"]], "deepqmc.gnn.utils": [[0, 1, 1, "", "NodeEdgeMapping"]], "deepqmc.hamil": [[0, 1, 1, "", "LaplacianFactory"], [0, 1, 1, "", "MolecularHamiltonian"]], "deepqmc.hamil.MolecularHamiltonian": [[0, 2, 1, "", "as_pyscf"], [0, 2, 1, "", "init_sample"]], "deepqmc.hkext": [[0, 1, 1, "", "GLU"], [0, 1, 1, "", "Identity"], [0, 1, 1, "", "MLP"], [0, 1, 1, "", "ResidualConnection"], [0, 1, 1, "", "SumPool"], [0, 3, 1, "", "ssp"]], "deepqmc.loss": [[0, 0, 0, "-", "overlap"]], "deepqmc.loss.overlap": [[0, 1, 1, "", "OverlapGradientScaleFactory"], [0, 3, 1, "", "compute_mean_overlap"], [0, 3, 1, "", "compute_mean_overlap_tangent"], [0, 3, 1, "", "compute_psi_ratio"], [0, 3, 1, "", "compute_single_sample_psi_ratios"], [0, 3, 1, "", "compute_wave_function_values"], [0, 3, 1, "", "no_scaling"], [0, 3, 1, "", "scale_by_energy_gap"], [0, 3, 1, "", "scale_by_energy_std"], [0, 3, 1, "", "scale_by_max_gap_std"], [0, 3, 1, "", "symmetrize_overlap_with_clipped_geometric_mean"]], "deepqmc.molecule": [[0, 1, 1, "", "Molecule"]], "deepqmc.molecule.Molecule": [[0, 2, 1, "", "from_file"], [0, 2, 1, "", "from_name"]], "deepqmc.optimizer": [[0, 1, 1, "", "Optimizer"]], "deepqmc.optimizer.Optimizer": [[0, 2, 1, "", "init"], [0, 2, 1, "", "step"]], "deepqmc.sampling": [[0, 1, 1, "", "DecorrSampler"], [0, 1, 1, "", "LangevinSampler"], [0, 1, 1, "", "MetropolisSampler"], [0, 1, 1, "", "MoleculeIdxSampler"], [0, 1, 1, "", "MultiNuclearGeometrySampler"], [0, 1, 1, "", "ResampledSampler"], [0, 3, 1, "", "chain"], [0, 3, 1, "", "combine_samplers"]], "deepqmc.sampling.base": [[0, 1, 1, "", "ElectronSampler"]], "deepqmc.sampling.base.ElectronSampler": [[0, 2, 1, "", "init"], [0, 2, 1, "", "sample"], [0, 2, 1, "", "update"]], "deepqmc.sampling.combined_samplers": [[0, 1, 1, "", "MultiElectronicStateSampler"]], "deepqmc.train": [[0, 3, 1, "", "train"]], "deepqmc.types": [[0, 1, 1, "", "Ansatz"], [0, 4, 1, "", "Batch"], [0, 4, 1, "", "DataDict"], [0, 4, 1, "", "ParametrizedWaveFunction"], [0, 4, 1, "", "Params"], [0, 1, 1, "", "PhysicalConfiguration"], [0, 1, 1, "", "Psi"], [0, 4, 1, "", "SamplerState"], [0, 4, 1, "", "Stats"], [0, 1, 1, "", "TrainState"], [0, 4, 1, "", "WaveFunction"]], "deepqmc.types.Ansatz": [[0, 2, 1, "", "apply"], [0, 2, 1, "", "init"]], "deepqmc.types.Psi": [[0, 4, 1, "", "log"], [0, 4, 1, "", "sign"]], "deepqmc.types.TrainState": [[0, 4, 1, "", "opt"], [0, 4, 1, "", "params"], [0, 4, 1, "", "sampler"]], "deepqmc.wf": [[0, 1, 1, "", "NeuralNetworkWaveFunction"], [0, 0, 0, "-", "nn_wave_function"]]}, "objnames": {"0": ["py", "module", "Python module"], "1": ["py", "class", "Python class"], "2": ["py", "method", "Python method"], "3": ["py", "function", "Python function"], "4": ["py", "attribute", "Python attribute"]}, "objtypes": {"0": "py:module", "1": "py:class", "2": "py:method", "3": "py:function", "4": "py:attribute"}, "terms": {"": [1, 4, 5], "0": [0, 1, 5], "00": 5, "01": [0, 5], "015": 5, "02": 5, "033429": 4, "042": 5, "07000": 5, "094108": 4, "1": [0, 1, 5], "10": [0, 1, 3, 5], "100": 5, "1000": 0, "10000": 5, "102": 5, "10282": 4, "10294": 4, "10th": 0, "11": 5, "12": [3, 4], "126": 4, "128": 1, "13672": 4, "147": 4, "159": 4, "16": 1, "16it": 5, "19": 5, "2": [0, 1, 4, 5], "20": 5, "2000": 5, "2007": [0, 4], "2017": [0, 4], "2020": 4, "2022": 4, "2023": 4, "2024": 4, "2048": 1, "20it": 5, "21": 1, "22": 5, "2211": 4, "224106": 4, "23": 5, "234105": 4, "25": 1, "2_j": 0, "3": [0, 1, 3, 5], "30": 1, "32": 1, "35": 4, "42": 5, "5": 1, "500": 5, "5000": 1, "50000": 1, "57": 0, "6": 5, "6006": 5, "668": 5, "7": 5, "742": 1, "8": [3, 5], "891": 4, "897": 4, "9": 4, "A": [0, 1, 4, 5], "As": 3, "Be": 5, "Being": 5, "By": 5, "For": [0, 1, 2, 3, 5], "If": [0, 3, 5], "In": [0, 1, 3, 5], "It": [0, 1, 3], "The": [0, 1, 3, 5], "Then": 5, "These": 3, "To": [0, 1, 3, 5], "__file__": 5, "_ansatz": 5, "_convert_": 5, "_j": 0, "_partial_": 1, "_recursive_": 5, "_target_": 1, "ab": 4, "about": [0, 2, 3], "abov": [1, 3, 5], "absolut": 0, "accept": [0, 5], "access": [1, 3, 5], "accompani": [2, 5], "accord": [0, 3], "account": 0, "accumul": 0, "achiev": [1, 3, 5], "across": 0, "act": 0, "activ": [0, 1, 3, 5], "ad": 0, "adamw": 1, "add": 0, "addit": [0, 5], "adjust": 0, "advanc": [0, 1, 4], "after": 0, "again": 1, "aggreg": 0, "aggregate_edges_for_nodes_fn": 0, "agre": 0, "aim": 1, "al": 0, "algorithm": 1, "alia": 0, "alias": 2, "all": [0, 1, 5], "all_nam": [0, 5], "allow": 0, "along": [0, 5], "alpha": 1, "alreadi": [0, 5], "also": [1, 5], "altern": 1, "alwai": 0, "an": [0, 1, 2, 4, 5], "angstrom": [0, 1, 5], "ani": [0, 1, 3], "annaberdiyev": 4, "ansatz": [0, 2, 4], "ans\u00e4tz": 2, "anti": [0, 1], "anti_scal": 1, "anyth": 0, "api": 5, "app": 5, "appli": [0, 1, 5], "applic": [0, 2], "approach": [0, 4], "appropri": 0, "ar": [0, 1, 3, 5], "architectur": 0, "arg": 0, "argument": [0, 1, 5], "aris": 3, "around": [0, 1, 5], "arrai": [0, 5], "arxiv": 4, "as_pyscf": 0, "assign": 0, "associ": 5, "assum": 0, "atom": [0, 5], "atom_type_embed": 0, "attent": [0, 4], "attention_residu": 0, "attract": 0, "autograd": 3, "automat": [0, 1, 3], "auxiliari": 0, "avail": [0, 1, 3, 5], "averag": 5, "avoid": [0, 5], "axi": 0, "b": [4, 5], "b2": 5, "b_init": 0, "backflow": [0, 1], "backflow_factori": 1, "backflow_op": [0, 1], "backflow_transform": [0, 1], "backflowop": 1, "bar": [3, 5], "base": [0, 1, 2, 4], "baselin": [0, 1, 3, 5], "basi": 0, "basic": [0, 2], "batch": [0, 1, 5], "batch_siz": 0, "becom": 0, "been": 0, "befor": [0, 5], "begin": [0, 1], "being": [0, 3], "below": [0, 3], "bennett": [0, 4], "bennett17": [4, 5], "between": 0, "bf": 0, "bfd": [0, 5], "bia": [0, 1], "bicyclobutan": 5, "bin": 3, "bind_al": 5, "black": 3, "block": 0, "bodi": 0, "bohr": [0, 5], "bool": 0, "boolean": [0, 5], "both": 0, "break": 0, "browser": 5, "build": 0, "bundeld": 0, "burkatzki": [0, 4], "burkatzki07": [4, 5], "c": [4, 5], "ca": 1, "calcul": [0, 1, 3, 4, 5], "call": 5, "callabl": 0, "can": [0, 1, 2, 3, 5], "cannot": [0, 1], "carlo": [0, 1, 2, 4, 5], "case": 0, "casscf": 5, "ccecp": [0, 1, 5], "cd": 3, "cdot": 0, "center": 0, "certain": [1, 5], "cfg": 5, "chain": 0, "chang": [0, 1], "channel": 0, "charg": [0, 1, 5], "check": [0, 1, 3], "checkpoint": [0, 1, 5], "checkpointstor": [0, 5], "chem": 4, "chemic": 4, "chemistri": [3, 4], "chkpt": 5, "chkpt_constructor": 0, "clamp": 0, "class": [0, 5], "classmethod": 0, "cli": [1, 2, 5], "clip": 0, "clone": 3, "code": 3, "com": 3, "combin": [0, 1, 3, 5], "combine_sampl": [0, 5], "combined_sampl": 0, "combinededgefeatur": [0, 1], "come": [0, 5], "command": [2, 3, 5], "common": 0, "commun": 4, "compat": [0, 3], "compil": 3, "complain": 3, "complianc": 3, "compon": 0, "compos": 5, "comprehens": 0, "compris": 1, "comput": [0, 4, 5], "compute_mean_overlap": 0, "compute_mean_overlap_tang": 0, "compute_psi_ratio": 0, "compute_single_sample_psi_ratio": 0, "compute_wave_function_valu": 0, "concaten": [0, 1], "conf": [1, 5], "conf_coeff": [0, 1], "config": [1, 5], "config_dir": 5, "config_nam": 5, "configur": [0, 1, 5], "conflict": 1, "connect": 0, "consequ": 0, "consid": 0, "consist": [0, 3, 4], "consol": 1, "construct": [0, 3, 5], "constructor": 0, "consult": 5, "consum": 0, "contain": [0, 1, 5], "context": 0, "continu": [1, 2], "conveni": [1, 5], "convent": 3, "converg": 1, "convolut": 0, "convolutionelectronupdatefeatur": [0, 1], "coord": [0, 1, 5], "coordin": [0, 5], "core": [0, 4, 5], "correl": 4, "cost": 5, "coverag": 3, "cpu": 3, "creat": [0, 1, 3], "criterion": 0, "crude": 0, "ctrl": 5, "cuda": 3, "cuda12_pip": 3, "cuda_visible_devic": 1, "cudnn": 3, "current": [0, 5], "cusp": [0, 1], "cusp_electron": [0, 1], "cusp_funct": 1, "cusp_nuclei": [0, 1], "custom": [1, 2, 5], "d": [0, 4], "data": 2, "databas": 0, "datadict": 0, "date": 3, "decorr_langevin": 1, "decorrel": [0, 5], "decorrsampl": [0, 5], "decreas": 5, "deep": [2, 4, 5], "deep_featur": [0, 1], "deeperwin": 0, "deepqmc": [0, 1, 4, 5], "deepqmc_dir": 5, "deepqmccusp": 1, "default": [0, 1, 5], "defin": [0, 1, 5], "definit": 5, "denomin": 0, "denot": 0, "densiti": 5, "deriv": 0, "describ": [0, 1, 2, 5], "descript": [0, 5], "desir": 0, "detail": [0, 1, 2, 5], "detect": [0, 1], "determin": 0, "dev": [0, 3], "dict": 0, "dictionari": 0, "differ": [0, 1, 3], "differenceedgefeatur": [0, 1], "differenti": 0, "dimens": 0, "dir": 1, "directli": 3, "directori": [0, 1, 3, 5], "dirnam": 5, "disabl": 5, "discuss": 1, "disk": 0, "distanc": 0, "distancepoweredgefeatur": [0, 1], "distinguish": 0, "distribut": [0, 5], "divis": 1, "do": 4, "doc": 1, "docstr": 3, "document": [0, 2, 3, 5], "dolg": 4, "doublet": 1, "down": [0, 1], "drawn": 0, "due": [0, 1], "dummi": 0, "dump": 5, "dunction": 0, "dure": [0, 3, 5], "e": [0, 1, 3, 5], "e_": 0, "each": [0, 5], "earli": 0, "earlier": 0, "easiest": 5, "ecp": 0, "ecp_mask": [0, 5], "ecp_typ": [0, 1, 5], "ed": 0, "edg": 0, "edge_factori": 0, "edge_featur": [0, 1], "edge_typ": [0, 1], "edgefeatur": 0, "edgesumelectronupdatefeatur": 0, "edit": 3, "educ": [0, 5], "effect": [0, 4], "effici": [3, 5], "either": [0, 1], "el": 0, "elec_batch_s": 0, "elec_equilibration_step": 0, "elec_sampl": [0, 1, 5], "elec_std": [0, 5], "elec_typ": 0, "electron": [1, 2, 4], "electron_batch_s": [0, 1, 5], "electron_embed": [0, 1], "electron_gnn": [0, 1], "electron_residu": [0, 1], "electronembed": [0, 1], "electrongnn": [0, 1], "electrongnnlay": [0, 1], "electronic_st": [0, 1, 5], "electroniccuspasymptot": 1, "electronsampl": 0, "electronwarp": 0, "element": 0, "elementwis": 0, "emb": 0, "embed": 0, "embedding_dim": [0, 1], "en": 0, "enabl": [0, 1, 3, 5], "encount": 0, "end": 0, "energi": [0, 1, 4], "entri": 0, "entwistl": 4, "entwistle23": [2, 4], "env": 1, "envelop": [0, 1], "environ": 1, "ep": 0, "eq_allow_early_stop": 0, "equal": 0, "equat": 4, "equilibr": 0, "erdman": 4, "error": [0, 1, 3, 5], "estim": [0, 5], "et": 0, "etc": 1, "eval": 1, "evalu": [1, 2], "event": [1, 5], "everi": [0, 5], "exampl": [0, 1, 5], "excit": [2, 4], "execut": 3, "exemplifi": [1, 5], "expand": 0, "expect": 5, "experi": [1, 2], "experiment": 1, "explicitli": [3, 5], "exponenti": [0, 5], "exponentialenvelop": [0, 1], "expos": [2, 5], "extend": 1, "extra": 0, "f": [3, 4, 5], "facilit": 0, "factor": 0, "factori": [0, 5], "fals": [0, 1, 5], "far": 5, "favour": 1, "featur": [1, 5], "featurewis": 0, "featurewise_shar": 0, "ferminet": 0, "field": 0, "file": [0, 1, 3, 5], "filippi": 4, "final": [2, 5], "first": [0, 2], "fit": 0, "fit_fn": 1, "fix": [0, 1], "flake8": 3, "float": 0, "fock": 5, "folder": 1, "follow": [1, 3, 5], "form": 1, "format": [0, 3], "former": 1, "foulk": 4, "found": [0, 1, 2, 3, 5], "frac": 0, "frac1n": 0, "framework": [0, 3], "from": [0, 1, 3, 5], "from_fil": [0, 1], "from_nam": [0, 5], "full_determin": [0, 1], "fulli": 5, "function": [1, 2, 3, 4], "functool": 5, "further": [0, 5], "furthermor": 5, "g": [0, 1, 4], "gap": 0, "gate": 0, "gaussian": 0, "gaussianedgefeatur": 0, "gener": [0, 1, 4, 5], "geometr": 0, "geometri": 0, "gerard": 4, "gerard22": [0, 4], "get": 5, "ghost": 0, "ghost_coord": 0, "git": 3, "github": 3, "give": 3, "given": 0, "glehn": 4, "glehn22": [0, 4], "global": 0, "glu": 0, "gnn": 1, "gnn_factori": 1, "go": 0, "gold": 4, "good": 3, "googleapi": 3, "gpu": 3, "gradient": 0, "graph": 2, "graphedgebuild": 0, "graphneuralnetwork": 0, "graphupd": 0, "groh": 4, "gto": 0, "guess": [0, 5], "guid": 3, "guidelin": 3, "h": [0, 5], "h5": [1, 5], "h5_logger_constructor": 0, "h5file": 0, "h5logger": 0, "h5py": [3, 5], "h_factori": [0, 1], "ha": [0, 1, 5], "haiku": [1, 2, 3, 5], "hamil": [0, 1, 5], "hamiltonian": 0, "handl": [0, 3, 5], "hartre": 5, "hasn": 0, "hast": [0, 5], "have": [0, 3], "hdf5": [1, 3, 5], "he": 5, "head": 0, "heavier": 5, "help": 3, "here": [0, 1, 2, 5], "hermann": 4, "hermannnc20": [0, 4], "hidden_lay": [0, 1], "high": [1, 5], "higher": [1, 3], "highli": [1, 3], "hk": 5, "hkext": [0, 1], "hold": [0, 1, 5], "host": 1, "how": [0, 4, 5], "howev": [3, 5], "html": 3, "http": [3, 5], "hydra": [1, 3, 5], "hyperparamet": 5, "i": [0, 1, 2, 3, 4, 5], "ident": 0, "ij": 0, "ilay": 0, "implement": [0, 1, 2, 3], "impli": 0, "import": [0, 3, 5], "improv": [1, 4], "includ": [0, 1, 3], "increas": [1, 5], "index": [0, 3], "indistinguish": 0, "individu": 5, "inform": [0, 1, 4, 5], "init": [0, 1, 5], "init_sampl": 0, "init_step": 0, "init_to_on": 1, "initi": [0, 5], "initialize_config_dir": 5, "initialize_sampl": 5, "initio": 4, "inp": 0, "input": 0, "insert": 0, "insid": 5, "instal": [2, 5], "instanc": [0, 5], "instantiate_ansatz": 5, "instead": [0, 5], "int": 0, "integ": 0, "interact": [0, 1], "interfac": [2, 3], "interparticl": 0, "introduc": 2, "introduct": 2, "io": 3, "isort": 3, "isotrop": 1, "issu": [3, 5], "iter": 5, "its": [0, 3], "itself": 0, "j": [0, 4], "jastrow": 1, "jastrow_factori": 1, "jax": [0, 1, 2, 3], "jax_cuda_releas": 3, "ji": 0, "job": 1, "join": 5, "journal": 4, "just": 3, "jvp": 0, "keep": 3, "kei": [0, 2, 5], "keyarrai": 0, "keysviewhdf5": 5, "kfac": [0, 1, 3, 5], "kfac_jax": 0, "kin": 0, "kinet": 0, "kwarg": 0, "l": 4, "lambda": 1, "langevin": 0, "langevinsampl": 0, "laplacian": 0, "laplacian_factori": 0, "laplacianfactori": 0, "larg": 5, "larger": [1, 5], "last": 0, "last_linear": [0, 1], "later": 0, "latest": 3, "launch": 5, "layer": 0, "layer_factori": [0, 1], "layer_norm_befor": 0, "lead": 0, "learn": [2, 4], "least": 5, "left": 5, "length": [0, 1, 5], "level": [2, 5], "librari": [0, 3], "lih": [1, 5], "like": 0, "line": [2, 3, 5], "linear": [0, 1], "list": 0, "load": [1, 5], "local": [1, 3, 5], "local_energi": 5, "localhost": 5, "locat": 1, "log": [0, 1], "log_psi_tang": 0, "log_rescal": 0, "logarithm": 0, "logdir": 5, "loop": 5, "loss": [0, 3], "loss_and_grad_fn": 0, "loss_function_factori": [0, 1], "lossfunctionfactori": 0, "low": 2, "lowest": [1, 5], "ly": 1, "m": [0, 3, 4], "magnet": 1, "magnitud": 0, "mai": [0, 1, 5], "main": 1, "make": [0, 3], "mani": [0, 4], "map": 0, "markov": 0, "marquetand": 4, "mask": 0, "mask_self": 0, "match": [0, 1, 3], "matrix": 0, "matthew": 4, "max": [0, 5], "max_ag": 0, "max_eq_step": 0, "max_restart": 0, "maximum": 0, "mcmc": 0, "mean": [0, 5], "mean_log_psi": 0, "measur": 3, "melton": 4, "mention": 1, "merg": 0, "merge_kei": 0, "messag": [0, 1], "messagepassinglay": 0, "met": 0, "method": [0, 2, 3, 5], "methodologi": [2, 5], "metric": 0, "metric_logger_constructor": 0, "metriclogg": 0, "metropoli": [0, 5], "metropolissampl": [0, 5], "mezera": 4, "min": 5, "min_gap_scale_factor": 0, "miss": 0, "mita": 4, "mkdir": 3, "mlp": [0, 1], "mlp_factori": 0, "mlp_residu": 0, "mode": 3, "model": [0, 3], "modul": [0, 5], "mol": [0, 1, 5], "mol_batch_s": 0, "mol_idx": 0, "molecul": [0, 1], "molecular": [0, 1, 4], "moleculargraphedgebuild": 0, "molecularhamiltonian": [0, 5], "molecule_batch_s": 0, "moleculeidxsampl": 0, "monitor": [0, 3, 5], "mont": [0, 1, 2, 4, 5], "more": [0, 1, 2, 5], "most": [0, 1, 3], "move": [0, 5], "much": 4, "mult": [0, 1], "mult_act": 1, "multielectronicstatesampl": 0, "multilay": 0, "multinomi": 0, "multinucleargeometrysampl": 0, "multipl": [0, 5], "multirun": 1, "must": [1, 3], "mutablemap": 0, "myproject": 3, "n": [0, 5], "n_": 0, "n_atom_typ": 0, "n_determin": [0, 1], "n_down": 0, "n_elec_typ": 0, "n_gaussian": 0, "n_interact": [0, 1], "n_mol": 0, "n_nuc": 0, "n_state": 0, "n_up": 0, "n_wf": 0, "name": 0, "nan": 5, "nanerror": 0, "nat": 4, "natur": 4, "ne": [0, 1], "need": [0, 4], "neg": 0, "net": 0, "network": [2, 3, 4, 5], "neural": [2, 3, 4, 5], "neuralnetworkwavefunct": [0, 1], "neutral": 0, "new": [0, 4], "next": [0, 5], "nn": 0, "nn_wave_funct": 1, "no_scal": 0, "node": 0, "node_data": 0, "node_edge_map": 0, "node_typ": [0, 1], "nodeattentionelectronupdatefeatur": 0, "nodeedgemap": 0, "nodesumelectronupdatefeatur": [0, 1], "non": 0, "none": [0, 5], "normal": [0, 1], "not_last": 0, "note": [0, 1, 3, 5], "now": [3, 5], "no\u00e9": 4, "nuc": 0, "nuc_sampl": 0, "nuclear": [0, 5], "nuclei": [0, 5], "nuclei_embed": [0, 1], "nucleiembed": 0, "nucleisampl": 0, "nucleu": [0, 5], "nucleus_residu": [0, 1], "null": 1, "num_head": 0, "number": [0, 1, 5], "numer": 3, "numpi": [1, 3], "o": 5, "object": [0, 2, 3, 5], "observ": [0, 1, 5], "observable_monitor": [0, 5], "observablemonitor": 0, "obtain": [0, 1, 3, 5], "occur": 3, "off": 5, "offici": 3, "offset": 0, "often": 0, "omni": [0, 1], "omni_factori": [0, 1], "omninet": 1, "one": [0, 1, 5], "ones": 1, "onli": [0, 1, 5], "open": 4, "oper": 0, "opposit": 0, "opt": [0, 1, 5], "opt_stat": 0, "optax": [0, 1, 3], "optim": [2, 3, 4], "optimis": 1, "option": [0, 1, 5], "optstat": 0, "orbit": 0, "order": [0, 1, 3, 5], "orient": 3, "orthogon": 1, "other": [1, 5], "otherwis": 0, "out": 1, "out_dim": 0, "output": [0, 5], "over": [0, 1], "overlap": 0, "overlapgradientscalefactori": 0, "overrid": 1, "overwrit": 1, "overwritten": 1, "oxygen": 5, "p": 4, "packag": [0, 1, 2, 3], "paper": [2, 5], "parallel": 0, "parallelis": 1, "param": 0, "paramet": [0, 1, 5], "parametr": 0, "parametrizedwavefunct": 0, "pars": 0, "part": 0, "partial": [0, 5], "particl": 0, "particular": 1, "pass": [0, 5], "path": [0, 1, 5], "paulinet": 0, "penalis": 1, "penalti": [1, 2, 4], "pep": 3, "per_orbital_expon": 1, "per_shel": 1, "perceptron": 0, "perform": [0, 1, 5], "period": [0, 5], "pfau": 4, "pfauprr20": [0, 4], "phy": 4, "phys_conf": 0, "physic": [0, 4, 5], "physicalconfigur": 0, "pick": 1, "pip": 3, "place": 0, "plausibl": 0, "pleas": 3, "pool": 0, "popular": 3, "posit": [0, 1, 5], "positional_embed": [0, 1], "possibl": 0, "potenti": [0, 4], "power": [0, 1], "pp_mask": 5, "practic": 3, "preced": 0, "predefin": [1, 5], "present": [0, 5], "press": 5, "pretrain": [0, 1, 3, 5], "pretrain_kwarg": [0, 1], "pretrain_step": [0, 1, 5], "previou": [0, 1], "principl": 0, "print": 5, "prng": 0, "probabl": 5, "process": 4, "produc": 5, "program": [2, 3], "progress": [3, 5], "project": [0, 3], "project_to_embedding_dim": [0, 1], "propag": [0, 3], "propos": 0, "protocol": 0, "provid": [0, 1, 3, 5], "proxi": 5, "pseudopotenti": [1, 4], "psi": 0, "psi_i": 0, "psi_j": 0, "psi_ratio": 0, "psiform": [0, 1], "pt": [1, 5], "pure": 3, "py": 3, "pydocstyl": 3, "pyscf": [0, 1, 3, 5], "pyscf_chkpt": 1, "pytest": 3, "python3": 3, "pytre": 0, "pytree_dataclass": 0, "quantiti": 5, "quantum": [1, 3, 4], "quartet": 1, "quit": 5, "r": 0, "radiu": 0, "rais": 0, "random": 0, "rang": [0, 1], "ratio": 0, "ratio_gradient_mask": 0, "read": [0, 5], "receiv": 0, "recommend": [1, 3, 5], "recov": 1, "recoverd": 1, "reduc": 5, "refer": 5, "regress": 3, "rel": 1, "relat": 3, "relativist": 0, "releas": 3, "relev": [0, 1], "reli": 1, "remov": 0, "replac": 5, "repositori": 3, "repres": [0, 5], "represent": 0, "reproduc": 1, "repuls": 0, "request": [1, 3, 5], "requir": [1, 5], "resampl": 0, "resampledsampl": 0, "rescal": 0, "research": 4, "reset": 0, "residu": 0, "residualconnect": [0, 1], "residualelectronupdatefeatur": [0, 1], "respect": [0, 1, 5], "respons": 0, "restart": [0, 1], "restdir": 1, "restor": 0, "result": [0, 1, 3, 5], "retri": 0, "return": [0, 5], "return_mo": 0, "rev": 4, "rewind": 0, "rigor": 5, "rng": 0, "rough": 5, "row": 0, "run": [0, 1, 2, 3, 5], "runtim": 3, "same": [0, 1, 5], "same_scal": 1, "sampl": [2, 5], "sample_s": 1, "sampler": [0, 1, 2], "sampler_factori": [0, 1, 5], "samplerst": 0, "samplewis": 0, "save": [0, 1, 5], "save_sampl": 5, "scale": 0, "scale_by_energy_gap": 0, "scale_by_energy_std": 0, "scale_by_max_gap_std": 0, "scale_factori": 0, "scf_kwarg": 1, "schaetzle23": [0, 2, 4, 5], "scheme": 0, "scherbela": 4, "schr\u00f6dinger": 4, "sch\u00e4tzle": 4, "scratch": 5, "second": 3, "section": [0, 1, 2, 5], "sector": 1, "see": [0, 1, 5], "seed": [0, 5], "select": [0, 1], "self": 4, "self_interact": [0, 1], "send": 0, "sender": 0, "sensibl": 1, "separ": [0, 3], "sequenc": 0, "serv": 5, "server": 5, "set": [0, 1, 5], "setup": [1, 3], "sever": [1, 5], "shape": 0, "share": [0, 1], "shell": 3, "shift": 0, "short": 1, "should": [0, 5], "show": 5, "shuffl": 0, "shulenburg": 4, "sigmoid": 0, "sign": 0, "significantli": 1, "sim": 0, "simpl": 1, "simul": 1, "simultan": 5, "sinc": 5, "singl": [0, 1], "singlet": 1, "size": 0, "slurm": 1, "small": 0, "smaller": 5, "softplu": 0, "softplus_zeta": 1, "softwar": [0, 2, 4, 5], "solut": 4, "solv": 1, "some": [0, 1], "sometim": 5, "sourc": [0, 3, 4], "space": [1, 5], "spatial": 0, "specif": 3, "specifi": [0, 1, 5], "spencer": 4, "spin": [0, 1, 5], "spin_penalti": 1, "spin_restrict": 1, "spinmonitor": 5, "spread": 0, "sqrt": 0, "squar": [0, 5], "src": [1, 5], "ssp": 0, "stai": 3, "standard": [3, 4], "start": [2, 5], "stat": 0, "state": [2, 4], "statist": [0, 5], "std": [0, 5], "step": [0, 1, 5], "still": 0, "stop": 0, "storag": 3, "store": [0, 1], "str": 0, "stream": 0, "string": 0, "structur": 2, "style": 3, "submodul": [0, 5], "subnet_factori": [0, 1], "subnet_factory_by_lbl": [0, 1], "subnet_typ": 0, "subnetwork": 0, "subsequ": 0, "substr": 0, "subtract": 0, "suit": [0, 4], "suitabl": [0, 1], "sum": 0, "sum_": 0, "sum_first": 1, "sumpool": 0, "suppli": 0, "support": [0, 3, 5], "sure": [0, 3], "symmetr": 0, "symmetri": 0, "symmetrize_overlap_with_clipped_geometric_mean": 0, "syntax": 1, "system": [0, 3, 4, 5], "szabo24": [1, 2, 4, 5], "szab\u00f3": 4, "t": [0, 4], "tailor": 0, "take": [0, 5], "taken": 0, "tangent": 0, "tanh": 1, "target": [1, 5], "target_accept": 0, "task": 5, "tau": 0, "technic": 2, "tend": 5, "tensorboard": [0, 1, 3, 5], "tensorboardmetriclogg": 0, "tensorboardx": 3, "tensorflow": 5, "term": 0, "termin": 5, "test": 3, "testig": 3, "text": 0, "tfevent": 1, "than": [0, 5], "thei": [0, 5], "them": [0, 1], "theori": 4, "therefor": [1, 5], "thi": [0, 1, 3, 5], "thin": 1, "thorough": 0, "threshold": 0, "through": [0, 1, 2, 5], "throughout": [0, 5], "thu": 5, "time": [0, 1, 3, 5], "tio": 5, "titanium": 5, "tool": 3, "total": [0, 1, 5], "tpu": 3, "tqdm": 3, "train": [1, 2, 3, 5], "train_stat": [0, 5], "trainable_alpha": 1, "trainstat": 0, "trajectori": [0, 1], "transfer": 0, "transform": [0, 5], "transpos": 0, "treat": [0, 5], "tri": 0, "trial": 2, "triangl": 0, "triplet": 1, "true": [0, 1, 5], "tupl": 0, "turn": 5, "tutori": [1, 2], "two": [0, 1, 5], "two_particle_residu": [0, 1], "two_particle_stream_dim": [0, 1], "type": [2, 5], "typic": 1, "u": [0, 3], "unaffect": 5, "uncertainti": 3, "unchang": 0, "underflow": 0, "underli": 0, "unit": [0, 1, 5], "up": [0, 1, 3, 5], "updat": 3, "update_edges_fn": 0, "update_featur": [0, 1], "update_nodes_fn": 0, "update_nuc_period": 0, "update_rul": [0, 1], "updatefeatur": 0, "upgrad": 3, "upper": 0, "url": 5, "us": [0, 1, 3, 4, 5], "usag": 2, "use_spin": [0, 1], "usecas": 1, "user": [1, 3], "usual": 0, "util": [0, 1, 5], "v_": 0, "valid": 0, "valu": [0, 1, 5], "variabl": 1, "varianc": 5, "variat": [0, 1, 2, 4, 5], "varieti": 0, "variou": 0, "vector": 0, "venv": 3, "veri": [0, 5], "version_bas": 5, "via": [1, 2, 5], "visit": 3, "vmap": 0, "von": 4, "w": [0, 4], "w_factori": [0, 1], "w_for_n": 0, "w_init": 1, "wa": [0, 5], "wai": [0, 5], "walk": 2, "walker": 0, "wang": 4, "want": 1, "warp": 0, "warp_elec_fn": 0, "wave": [1, 2, 4], "wavefunct": [0, 1, 5], "we": [0, 1, 2, 4], "web": 5, "weight": 0, "well": [1, 5], "were": 0, "wf": [0, 1, 5], "when": [0, 1, 3, 5], "where": [0, 5], "whether": 0, "which": [0, 1, 2, 5], "while": [1, 5], "width": 0, "with_bia": 1, "within": [0, 5], "without": [1, 5], "work": [0, 1, 5], "workdir": [0, 1, 5], "would": 1, "wrapper": [1, 5], "write": [0, 5], "wrt": 0, "x": [0, 1], "x_": 0, "xla": 3, "y_": 0, "yaml": [0, 1], "you": 2, "your": [2, 3], "z": 4, "zero": 0}, "titles": ["API", "Command-line interface", "Welcome to DeepQMC", "Installation", "References", "Tutorial"], "titleterms": {"alias": 0, "ansatz": [1, 5], "api": [0, 2], "basic": 1, "command": 1, "creat": 5, "custom": 0, "data": 0, "deepqmc": [2, 3], "depend": 3, "develop": 3, "electron": [0, 5], "energi": 5, "environ": 3, "evalu": [0, 5], "excit": [0, 1, 5], "execut": 1, "featur": 0, "function": [0, 5], "gnn": 0, "gpu": 1, "graph": 0, "guid": 2, "haiku": 0, "hamiltonian": [1, 5], "hyperparamet": 1, "instal": 3, "instanti": 5, "interfac": 1, "line": 1, "log": 5, "molecul": 5, "molecular": 5, "multipl": 1, "network": 0, "neural": 0, "optim": [0, 1, 5], "option": 3, "pseudopotenti": 5, "python": 3, "refer": [2, 4], "sampl": [0, 1], "sampler": 5, "state": [0, 1, 5], "task": 1, "train": 0, "tutori": 5, "type": 0, "updat": 0, "user": 2, "version": 3, "virtual": 3, "wave": [0, 5], "welcom": 2}})