-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathsearchindex.js
More file actions
1 lines (1 loc) · 90.8 KB
/
Copy pathsearchindex.js
File metadata and controls
1 lines (1 loc) · 90.8 KB
1
Search.setIndex({"alltitles":{"1. Selecting a pseudopotential":[[4,"1.-Selecting-a-pseudopotential"]],"2. Comparison of pseudopotentials to all-electron calculations":[[4,"2.-Comparison-of-pseudopotentials-to-all-electron-calculations"]],"3. Practical example: Ionization energies of Cr atom":[[4,"3.-Practical-example:-Ionization-energies-of-Cr-atom"]],"4. [Advanced] User-defined pseudopotentials":[[4,"4.-[Advanced]-User-defined-pseudopotentials"]],"API":[[0,null]],"API reference":[[5,"api-reference"]],"Ansatz":[[1,"ansatz"]],"Application entry points":[[0,"application-entry-points"]],"Basics":[[1,"basics"]],"Checkpoints and ansatzes":[[0,"checkpoints-and-ansatzes"]],"Clipping":[[0,"module-deepqmc.loss.clip"]],"Command-line interface":[[1,null]],"Compute time savings":[[4,"Compute-time-savings"]],"Conclusion":[[3,"Conclusion"]],"Coordinate transforms":[[0,"coordinate-transforms"]],"Create a molecule":[[8,"create-a-molecule"]],"Create a wave function ansatz":[[8,"create-a-wave-function-ansatz"]],"Create the molecular Hamiltonian":[[8,"create-the-molecular-hamiltonian"]],"Cusp corrections":[[0,"module-deepqmc.wf.cusp"]],"Custom ECP":[[4,"Custom-ECP"]],"Custom PH":[[4,"Custom-PH"]],"Custom data types and type aliases":[[0,"custom-data-types-and-type-aliases"]],"Dependencies":[[6,"dependencies"]],"Developing":[[6,"developing"]],"Distributions for stochastic Z-matrices":[[0,"distributions-for-stochastic-z-matrices"]],"Dynamic geometry sampling":[[1,"dynamic-geometry-sampling"]],"Effective core potentials":[[0,"effective-core-potentials"]],"Electron GNN":[[0,"electron-gnn"]],"Electron density":[[3,"Electron-density"]],"Electron sample initializers":[[0,"electron-sample-initializers"]],"Electron samplers":[[0,"electron-samplers"]],"Employing pseudopotentials and computing Cr ionization energies":[[4,null]],"Energy loss":[[0,"module-deepqmc.loss.energy"]],"Envelopes":[[0,"module-deepqmc.wf.env"]],"Evaluate the energy":[[8,"evaluate-the-energy"]],"Evaluation":[[3,"Evaluation"]],"Examples":[[2,null]],"Exceptions":[[0,"exceptions"]],"Excited States":[[1,"excited-states"]],"Excited states with via orthogonalization":[[1,"excited-states-with-via-orthogonalization"]],"Execution on multiple GPUs":[[1,"execution-on-multiple-gpus"]],"Exponential moving averages":[[0,"exponential-moving-averages"]],"Force estimators":[[0,"force-estimators"]],"Force monitors":[[0,"force-monitors"]],"Graph neural networks":[[0,"graph-neural-networks"]],"Graphs":[[0,"graphs"]],"Ground state energy of LiH":[[3,null]],"Haiku":[[0,"id8"]],"Hamiltonian":[[1,"hamiltonian"]],"Hyperparameters":[[1,"hyperparameters"]],"Install DeepQMC":[[6,"install-deepqmc"]],"Installation":[[6,null]],"Instantiate a sampler":[[8,"instantiate-a-sampler"]],"Investigate at the wave function":[[3,"Investigate-at-the-wave-function"]],"Laplacian evaluation":[[0,"laplacian-evaluation"]],"Logging":[[0,"module-deepqmc.log"],[8,"logging"]],"Loss functions":[[0,"loss-functions"]],"Manually sample the wave function":[[3,"Manually-sample-the-wave-function"]],"Molecules and Hamiltonians":[[0,"module-deepqmc.molecule"]],"Monte Carlo statistics":[[0,"monte-carlo-statistics"]],"Multi state and multi geometry samplers":[[0,"multi-state-and-multi-geometry-samplers"]],"Multi-device execution":[[0,"multi-device-execution"]],"Nuclear geometry":[[0,"nuclear-geometry"]],"Nuclei samplers":[[0,"nuclei-samplers"]],"Observables":[[0,"observables"]],"Omni-net, envelopes and cusp corrections":[[0,"omni-net-envelopes-and-cusp-corrections"]],"Optimization":[[1,"optimization"]],"Optimize the ansatz":[[8,"optimize-the-ansatz"]],"Optimizers":[[0,"optimizers"]],"Optimizing electronic excited states":[[8,"optimizing-electronic-excited-states"]],"Optional dependencies":[[6,"optional-dependencies"]],"Oscillator strength":[[0,"oscillator-strength"]],"Overlap loss":[[0,"module-deepqmc.loss.overlap"]],"Postprocessing":[[0,"postprocessing"]],"Potentials":[[0,"potentials"]],"Pretraining":[[0,"pretraining"],[4,"Pretraining"]],"Property monitors":[[0,"property-monitors"]],"Pseudo-Hamiltonians":[[0,"pseudo-hamiltonians"]],"Pseudopotentials":[[8,"pseudopotentials"]],"Pseudopotentials and pseudohamiltonains":[[1,"pseudopotentials-and-pseudohamiltonains"]],"PySCF baseline":[[0,"pyscf-baseline"]],"Python version":[[6,"python-version"]],"Reading workdirs":[[0,"reading-workdirs"]],"References":[[7,null]],"Sampling":[[0,"sampling"],[1,"sampling"]],"Sampling efficiency and energy variance":[[4,"Sampling-efficiency-and-energy-variance"]],"Schedules":[[0,"schedules"]],"Setting up and equilibrating sampling":[[0,"setting-up-and-equilibrating-sampling"]],"Sharing parameters across excited states":[[1,"sharing-parameters-across-excited-states"]],"Sharing parameters for a fixed dataset":[[1,"sharing-parameters-for-a-fixed-dataset"]],"Spin loss":[[0,"module-deepqmc.loss.spin"]],"Targeting spin sectors with a spin penalty":[[1,"targeting-spin-sectors-with-a-spin-penalty"]],"Task":[[1,"task"]],"Training":[[3,"Training"]],"Training and evaluation":[[0,"training-and-evaluation"]],"Transferable Training":[[1,"transferable-training"]],"Tutorial":[[8,null]],"Unit conversions":[[0,"unit-conversions"]],"Update Features":[[0,"update-features"]],"User guide":[[5,"user-guide"]],"Virtual environments":[[6,"virtual-environments"]],"Wave functions":[[0,"wave-functions"]],"Welcome to DeepQMC":[[5,null]],"What does the pseudopotential look like?":[[4,"What-does-the-pseudopotential-look-like?"]],"Z-matrices":[[0,"z-matrices"]]},"docnames":["api","cli","examples","examples/ground_state_lih","examples/pseudopotentials","index","installation","refs","tutorial"],"envversion":{"nbsphinx":4,"sphinx":66,"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","examples.rst","examples/ground_state_lih.ipynb","examples/pseudopotentials.ipynb","index.rst","installation.rst","refs.rst","tutorial.rst"],"indexentries":{"aczbforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ACZBForceMonitor",false]],"aczvforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ACZVForceMonitor",false]],"aczvqforceantimonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ACZVQForceAntiMonitor",false]],"aczvqforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ACZVQForceMonitor",false]],"aczvqzbforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ACZVQZBForceMonitor",false]],"aczvzbforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ACZVZBForceMonitor",false]],"aczvzbqforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ACZVZBQForceMonitor",false]],"align_rng_key_across_devices() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.align_rng_key_across_devices",false]],"all_device_max() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.all_device_max",false]],"all_device_mean() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.all_device_mean",false]],"all_device_median() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.all_device_median",false]],"all_device_min() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.all_device_min",false]],"all_device_quantile() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.all_device_quantile",false]],"all_device_std() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.all_device_std",false]],"angle() (in module deepqmc.geom)":[[0,"deepqmc.geom.angle",false]],"angstrom_to_bohr() (in module deepqmc.units)":[[0,"deepqmc.units.angstrom_to_bohr",false]],"ansatz (class in deepqmc.types)":[[0,"deepqmc.types.Ansatz",false]],"ansatzfactory (in module deepqmc.types)":[[0,"deepqmc.types.AnsatzFactory",false]],"antithetic_wrapper() (in module deepqmc.force)":[[0,"deepqmc.force.antithetic_wrapper",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]],"atomcentereddistribution (class in deepqmc.sampling.electron_sample_initializers)":[[0,"deepqmc.sampling.electron_sample_initializers.AtomCenteredDistribution",false]],"atomcenteredelectroninitializer (class in deepqmc.sampling.electron_sample_initializers)":[[0,"deepqmc.sampling.electron_sample_initializers.AtomCenteredElectronInitializer",false]],"backflow (class in deepqmc.wf.omni)":[[0,"deepqmc.wf.omni.Backflow",false]],"bareforceantimonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.BareForceAntiMonitor",false]],"bareforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.BareForceMonitor",false]],"batch (in module deepqmc.types)":[[0,"deepqmc.types.Batch",false]],"batch_size_extractor() (in module deepqmc.kfacext)":[[0,"deepqmc.kfacext.batch_size_extractor",false]],"bohr_to_angstrom() (in module deepqmc.units)":[[0,"deepqmc.units.bohr_to_angstrom",false]],"broadcast_to_devices() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.broadcast_to_devices",false]],"buffer (deepqmc.ewm.ewmstate attribute)":[[0,"deepqmc.ewm.EWMState.buffer",false]],"cartesiancoordinatetransform (class in deepqmc.geom.coordinate_transform)":[[0,"deepqmc.geom.coordinate_transform.CartesianCoordinateTransform",false]],"centeredradiallyuniformdistributionfactory (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.CenteredRadiallyUniformDistributionFactory",false]],"centereduniformdistributionfactory (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.CenteredUniformDistributionFactory",false]],"checkpoint (class in deepqmc.log)":[[0,"deepqmc.log.Checkpoint",false]],"checkpointstore (class in deepqmc.log)":[[0,"deepqmc.log.CheckpointStore",false]],"clean_values() (deepqmc.geom.zmatrix.concretezmatrixtemplate method)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrixTemplate.clean_values",false]],"clean_values() (deepqmc.geom.zmatrix.stochasticzmatrixtemplate method)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrixTemplate.clean_values",false]],"clip_local_energy() (in module deepqmc.loss.clip)":[[0,"deepqmc.loss.clip.clip_local_energy",false]],"clip_psi_ratio() (in module deepqmc.loss.clip)":[[0,"deepqmc.loss.clip.clip_psi_ratio",false]],"clipped_batch_mean_and_std() (in module deepqmc.postprocess.mc_utils)":[[0,"deepqmc.postprocess.mc_utils.clipped_batch_mean_and_std",false]],"clipped_mean_and_sampling_error() (in module deepqmc.postprocess.mc_utils)":[[0,"deepqmc.postprocess.mc_utils.clipped_mean_and_sampling_error",false]],"clippedasymmetricnormaldistributionfactory (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.ClippedAsymmetricNormalDistributionFactory",false]],"clippednormaldistributionfactory (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.ClippedNormalDistributionFactory",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_coefficients_of_differential_operators() (deepqmc.ecp.pseudo_hamiltonian.pseudohamiltonian method)":[[0,"deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian.compute_coefficients_of_differential_operators",false]],"compute_local_energy() (in module deepqmc.loss.energy)":[[0,"deepqmc.loss.energy.compute_local_energy",false]],"compute_mean_energy() (in module deepqmc.loss.energy)":[[0,"deepqmc.loss.energy.compute_mean_energy",false]],"compute_mean_energy_tangent() (in module deepqmc.loss.energy)":[[0,"deepqmc.loss.energy.compute_mean_energy_tangent",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_mean_spin() (in module deepqmc.loss.spin)":[[0,"deepqmc.loss.spin.compute_mean_spin",false]],"compute_mean_spin_raising_tangent() (in module deepqmc.loss.spin)":[[0,"deepqmc.loss.spin.compute_mean_spin_raising_tangent",false]],"compute_mean_spin_tangent() (in module deepqmc.loss.spin)":[[0,"deepqmc.loss.spin.compute_mean_spin_tangent",false]],"compute_oscillator_strength() (in module deepqmc.oscillator_strength)":[[0,"deepqmc.oscillator_strength.compute_oscillator_strength",false]],"compute_psi_ratio() (in module deepqmc.loss.overlap)":[[0,"deepqmc.loss.overlap.compute_psi_ratio",false]],"compute_scf_solution() (in module deepqmc.pretrain.pyscfext)":[[0,"deepqmc.pretrain.pyscfext.compute_scf_solution",false]],"compute_single_sample_psi_ratios() (in module deepqmc.loss.overlap)":[[0,"deepqmc.loss.overlap.compute_single_sample_psi_ratios",false]],"compute_spin_contributions() (in module deepqmc.loss.spin)":[[0,"deepqmc.loss.spin.compute_spin_contributions",false]],"compute_spin_raising_contributions() (in module deepqmc.loss.spin)":[[0,"deepqmc.loss.spin.compute_spin_raising_contributions",false]],"compute_wave_function_values() (in module deepqmc.loss.overlap)":[[0,"deepqmc.loss.overlap.compute_wave_function_values",false]],"concretezmatrix (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrix",false]],"concretezmatrixtemplate (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrixTemplate",false]],"concretize() (deepqmc.geom.zmatrix.concretezmatrixtemplate method)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrixTemplate.concretize",false]],"concretize() (deepqmc.geom.zmatrix.stochasticzmatrixtemplate method)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrixTemplate.concretize",false]],"concretize_from_cartesian() (deepqmc.geom.zmatrix.concretezmatrixtemplate method)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrixTemplate.concretize_from_cartesian",false]],"concretize_from_cartesian() (deepqmc.geom.zmatrix.stochasticzmatrixtemplate method)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrixTemplate.concretize_from_cartesian",false]],"confs_from_mc() (in module deepqmc.pretrain.pyscfext)":[[0,"deepqmc.pretrain.pyscfext.confs_from_mc",false]],"constantschedule() (in module deepqmc.utils)":[[0,"deepqmc.utils.ConstantSchedule",false]],"constraintnucleisampler (class in deepqmc.sampling.nuclei_samplers)":[[0,"deepqmc.sampling.nuclei_samplers.ConstraintNucleiSampler",false]],"convert_to_per_molecule_format() (in module deepqmc.postprocess.workdir)":[[0,"deepqmc.postprocess.workdir.convert_to_per_molecule_format",false]],"convolutionelectronupdatefeature (class in deepqmc.gnn.update_features)":[[0,"deepqmc.gnn.update_features.ConvolutionElectronUpdateFeature",false]],"coordinatetransform (class in deepqmc.geom.coordinate_transform)":[[0,"deepqmc.geom.coordinate_transform.CoordinateTransform",false]],"create_loss_fn() (in module deepqmc.loss)":[[0,"deepqmc.loss.create_loss_fn",false]],"cuspasymptotic (class in deepqmc.wf.cusp)":[[0,"deepqmc.wf.cusp.CuspAsymptotic",false]],"datadict (in module deepqmc.types)":[[0,"deepqmc.types.DataDict",false]],"decorrsampler (class in deepqmc.sampling)":[[0,"deepqmc.sampling.DecorrSampler",false]],"deepqmc.exceptions":[[0,"module-deepqmc.exceptions",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.hkext":[[0,"module-deepqmc.hkext",false]],"deepqmc.log":[[0,"module-deepqmc.log",false]],"deepqmc.loss.clip":[[0,"module-deepqmc.loss.clip",false]],"deepqmc.loss.energy":[[0,"module-deepqmc.loss.energy",false]],"deepqmc.loss.overlap":[[0,"module-deepqmc.loss.overlap",false]],"deepqmc.loss.spin":[[0,"module-deepqmc.loss.spin",false]],"deepqmc.molecule":[[0,"module-deepqmc.molecule",false]],"deepqmc.parallel":[[0,"module-deepqmc.parallel",false]],"deepqmc.train":[[0,"module-deepqmc.train",false]],"deepqmc.units":[[0,"module-deepqmc.units",false]],"deepqmc.wf.cusp":[[0,"module-deepqmc.wf.cusp",false]],"deepqmc.wf.env":[[0,"module-deepqmc.wf.env",false]],"deepqmc.wf.nn_wave_function":[[0,"module-deepqmc.wf.nn_wave_function",false]],"deepqmc.wf.omni":[[0,"module-deepqmc.wf.omni",false]],"deepqmccusp (class in deepqmc.wf.cusp)":[[0,"deepqmc.wf.cusp.DeepQMCCusp",false]],"deltadistributionfactory (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.DeltaDistributionFactory",false]],"differenceedgefeature (class in deepqmc.gnn.edge_features)":[[0,"deepqmc.gnn.edge_features.DifferenceEdgeFeature",false]],"dihedral() (in module deepqmc.geom)":[[0,"deepqmc.geom.dihedral",false]],"distance() (in module deepqmc.geom)":[[0,"deepqmc.geom.distance",false]],"distancepoweredgefeature (class in deepqmc.gnn.edge_features)":[[0,"deepqmc.gnn.edge_features.DistancePowerEdgeFeature",false]],"distributionfactory (class in deepqmc.geom.zmatrix.stochastic)":[[0,"deepqmc.geom.zmatrix.stochastic.DistributionFactory",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]],"electroniccuspasymptotic (class in deepqmc.wf.cusp)":[[0,"deepqmc.wf.cusp.ElectronicCuspAsymptotic",false]],"electronpositionmonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ElectronPositionMonitor",false]],"electronsampleinitializer (class in deepqmc.sampling.electron_sample_initializers)":[[0,"deepqmc.sampling.electron_sample_initializers.ElectronSampleInitializer",false]],"electronsampler (class in deepqmc.sampling.base)":[[0,"deepqmc.sampling.base.ElectronSampler",false]],"electronwarp (class in deepqmc.sampling.base)":[[0,"deepqmc.sampling.base.ElectronWarp",false]],"energy (in module deepqmc.types)":[[0,"deepqmc.types.Energy",false]],"energymonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.EnergyMonitor",false]],"equilibrate() (in module deepqmc.sampling)":[[0,"deepqmc.sampling.equilibrate",false]],"ev_to_hartree() (in module deepqmc.units)":[[0,"deepqmc.units.eV_to_hartree",false]],"ev_to_kcal_mol() (in module deepqmc.units)":[[0,"deepqmc.units.eV_to_kcal_mol",false]],"evaluate_finite_difference_force() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_finite_difference_force",false]],"evaluate_hf_force_ac_zb() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_hf_force_ac_zb",false]],"evaluate_hf_force_ac_zv() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_hf_force_ac_zv",false]],"evaluate_hf_force_ac_zvq() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_hf_force_ac_zvq",false]],"evaluate_hf_force_ac_zvqzb() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_hf_force_ac_zvqzb",false]],"evaluate_hf_force_ac_zvzb() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_hf_force_ac_zvzb",false]],"evaluate_hf_force_ac_zvzbq() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_hf_force_ac_zvzbq",false]],"evaluate_hf_force_bare() (in module deepqmc.force)":[[0,"deepqmc.force.evaluate_hf_force_bare",false]],"ewmstate (class in deepqmc.ewm)":[[0,"deepqmc.ewm.EWMState",false]],"exponentialenvelopes (class in deepqmc.wf.env)":[[0,"deepqmc.wf.env.ExponentialEnvelopes",false]],"finalize() (deepqmc.observable.observablemonitor method)":[[0,"deepqmc.observable.ObservableMonitor.finalize",false]],"finitedifferenceforcemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.FiniteDifferenceForceMonitor",false]],"fn_elec_warp() (in module deepqmc.sampling.nuclei_samplers)":[[0,"deepqmc.sampling.nuclei_samplers.fn_elec_warp",false]],"from_cartesian() (deepqmc.geom.coordinate_transform.coordinatetransform method)":[[0,"deepqmc.geom.coordinate_transform.CoordinateTransform.from_cartesian",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]],"from_pyscf() (deepqmc.pretrain.gto.gtobasis class method)":[[0,"deepqmc.pretrain.gto.GTOBasis.from_pyscf",false]],"from_simplified_config() (deepqmc.geom.zmatrix.concretezmatrixtemplate class method)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrixTemplate.from_simplified_config",false]],"from_simplified_config() (deepqmc.geom.zmatrix.stochasticzmatrixtemplate class method)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrixTemplate.from_simplified_config",false]],"gather_electron_axis() (in module deepqmc.postprocess.workdir)":[[0,"deepqmc.postprocess.workdir.gather_electron_axis",false]],"gather_electrons_on_one_device() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.gather_electrons_on_one_device",false]],"gaussianedgefeature (class in deepqmc.gnn.edge_features)":[[0,"deepqmc.gnn.edge_features.GaussianEdgeFeature",false]],"gaussiantypeecp (class in deepqmc.ecp.gaussian_type_ecp)":[[0,"deepqmc.ecp.gaussian_type_ecp.GaussianTypeECP",false]],"generalcoordinatetransform (class in deepqmc.geom.coordinate_transform)":[[0,"deepqmc.geom.coordinate_transform.GeneralCoordinateTransform",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]],"gtobasis (class in deepqmc.pretrain.gto)":[[0,"deepqmc.pretrain.gto.GTOBasis",false]],"h5logger (class in deepqmc.log)":[[0,"deepqmc.log.H5Logger",false]],"hamiltonian (class in deepqmc.hamil)":[[0,"deepqmc.hamil.Hamiltonian",false]],"hartree_to_ev() (in module deepqmc.units)":[[0,"deepqmc.units.hartree_to_eV",false]],"hartree_to_kcal_mol() (in module deepqmc.units)":[[0,"deepqmc.units.hartree_to_kcal_mol",false]],"identity (class in deepqmc.hkext)":[[0,"deepqmc.hkext.Identity",false]],"idlenucleisampler (class in deepqmc.sampling.nuclei_samplers)":[[0,"deepqmc.sampling.nuclei_samplers.IdleNucleiSampler",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.sampling.base.nucleisampler method)":[[0,"deepqmc.sampling.base.NucleiSampler.init",false]],"init() (deepqmc.types.ansatz method)":[[0,"deepqmc.types.Ansatz.init",false]],"init_ewm() (in module deepqmc.ewm)":[[0,"deepqmc.ewm.init_ewm",false]],"init_multi_mol_multi_state_ewm() (in module deepqmc.ewm)":[[0,"deepqmc.ewm.init_multi_mol_multi_state_ewm",false]],"initialize_sampler_state() (in module deepqmc.sampling)":[[0,"deepqmc.sampling.initialize_sampler_state",false]],"initialize_sampling() (in module deepqmc.sampling)":[[0,"deepqmc.sampling.initialize_sampling",false]],"instantiate_ansatz() (in module deepqmc.app)":[[0,"deepqmc.app.instantiate_ansatz",false]],"instantiate_predefined_ansatz() (in module deepqmc.postprocess.ansatz_utils)":[[0,"deepqmc.postprocess.ansatz_utils.instantiate_predefined_ansatz",false]],"instantiate_wf_from_checkpoint() (in module deepqmc.postprocess.ansatz_utils)":[[0,"deepqmc.postprocess.ansatz_utils.instantiate_wf_from_checkpoint",false]],"inverseschedule() (in module deepqmc.utils)":[[0,"deepqmc.utils.InverseSchedule",false]],"invertiblecoordinatetransform (class in deepqmc.geom.coordinate_transform)":[[0,"deepqmc.geom.coordinate_transform.InvertibleCoordinateTransform",false]],"jastrow (class in deepqmc.wf.omni)":[[0,"deepqmc.wf.omni.Jastrow",false]],"kcal_mol_to_ev() (in module deepqmc.units)":[[0,"deepqmc.units.kcal_mol_to_eV",false]],"kcal_mol_to_hartree() (in module deepqmc.units)":[[0,"deepqmc.units.kcal_mol_to_hartree",false]],"keyarray (in module deepqmc.types)":[[0,"deepqmc.types.KeyArray",false]],"kfacoptimizer (class in deepqmc.optimizer)":[[0,"deepqmc.optimizer.KFACOptimizer",false]],"kinetic_term() (deepqmc.ecp.pseudo_hamiltonian.pseudohamiltonian method)":[[0,"deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian.kinetic_term",false]],"kinetic_term() (deepqmc.physics.potential method)":[[0,"deepqmc.physics.Potential.kinetic_term",false]],"langevinsampler (class in deepqmc.sampling)":[[0,"deepqmc.sampling.LangevinSampler",false]],"laplacianfactory (class in deepqmc.physics)":[[0,"deepqmc.physics.LaplacianFactory",false]],"last_checkpoint_iteration() (in module deepqmc.postprocess.workdir)":[[0,"deepqmc.postprocess.workdir.last_checkpoint_iteration",false]],"load_parameters() (in module deepqmc.postprocess.checkpoint_utils)":[[0,"deepqmc.postprocess.checkpoint_utils.load_parameters",false]],"local_energy() (deepqmc.hamil.hamiltonian method)":[[0,"deepqmc.hamil.Hamiltonian.local_energy",false]],"local_potential() (deepqmc.ecp.pseudo_hamiltonian.pseudohamiltonian method)":[[0,"deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian.local_potential",false]],"local_potential() (deepqmc.physics.potential method)":[[0,"deepqmc.physics.Potential.local_potential",false]],"local_slice() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.local_slice",false]],"log (deepqmc.types.psi attribute)":[[0,"deepqmc.types.Psi.log",false]],"lossandgradfunction (class in deepqmc.loss)":[[0,"deepqmc.loss.LossAndGradFunction",false]],"lossfunction (class in deepqmc.loss)":[[0,"deepqmc.loss.LossFunction",false]],"lossfunctionfactory (class in deepqmc.loss)":[[0,"deepqmc.loss.LossFunctionFactory",false]],"mean (deepqmc.ewm.ewmstate attribute)":[[0,"deepqmc.ewm.EWMState.mean",false]],"median_clip_and_mask() (in module deepqmc.loss.clip)":[[0,"deepqmc.loss.clip.median_clip_and_mask",false]],"median_log_squeeze_and_mask() (in module deepqmc.loss.clip)":[[0,"deepqmc.loss.clip.median_log_squeeze_and_mask",false]],"merge_states() (in module deepqmc.optimizer)":[[0,"deepqmc.optimizer.merge_states",false]],"metriclogger (class in deepqmc.log)":[[0,"deepqmc.log.MetricLogger",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.exceptions",false],[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.hkext",false],[0,"module-deepqmc.log",false],[0,"module-deepqmc.loss.clip",false],[0,"module-deepqmc.loss.energy",false],[0,"module-deepqmc.loss.overlap",false],[0,"module-deepqmc.loss.spin",false],[0,"module-deepqmc.molecule",false],[0,"module-deepqmc.parallel",false],[0,"module-deepqmc.train",false],[0,"module-deepqmc.units",false],[0,"module-deepqmc.wf.cusp",false],[0,"module-deepqmc.wf.env",false],[0,"module-deepqmc.wf.nn_wave_function",false],[0,"module-deepqmc.wf.omni",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]],"nanerror":[[0,"deepqmc.exceptions.NanError",false]],"neuralnetworkwavefunction (class in deepqmc.wf)":[[0,"deepqmc.wf.NeuralNetworkWaveFunction",false]],"nn_elec_warp() (in module deepqmc.sampling.nuclei_samplers)":[[0,"deepqmc.sampling.nuclei_samplers.nn_elec_warp",false]],"no_elec_warp() (in module deepqmc.sampling.nuclei_samplers)":[[0,"deepqmc.sampling.nuclei_samplers.no_elec_warp",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]],"nonloc_potential() (deepqmc.ecp.gaussian_type_ecp.gaussiantypeecp method)":[[0,"deepqmc.ecp.gaussian_type_ecp.GaussianTypeECP.nonloc_potential",false]],"nonloc_potential() (deepqmc.physics.potential method)":[[0,"deepqmc.physics.Potential.nonloc_potential",false]],"nooptimizer (class in deepqmc.optimizer)":[[0,"deepqmc.optimizer.NoOptimizer",false]],"nuclearcoulombpotential (class in deepqmc.physics)":[[0,"deepqmc.physics.NuclearCoulombPotential",false]],"nuclearcuspasymptotic (class in deepqmc.wf.cusp)":[[0,"deepqmc.wf.cusp.NuclearCuspAsymptotic",false]],"nucleargnnhead (class in deepqmc.wf.omni)":[[0,"deepqmc.wf.omni.NuclearGNNHead",false]],"nuclearpositionmonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.NuclearPositionMonitor",false]],"nucleiembedding (class in deepqmc.gnn.electron_gnn)":[[0,"deepqmc.gnn.electron_gnn.NucleiEmbedding",false]],"nucleisampler (class in deepqmc.sampling.base)":[[0,"deepqmc.sampling.base.NucleiSampler",false]],"null() (in module deepqmc.units)":[[0,"deepqmc.units.null",false]],"observablemonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.ObservableMonitor",false]],"omninet (class in deepqmc.wf.omni)":[[0,"deepqmc.wf.omni.OmniNet",false]],"oppositespinexchangesampler (class in deepqmc.sampling.electron_samplers)":[[0,"deepqmc.sampling.electron_samplers.OppositeSpinExchangeSampler",false]],"opt (deepqmc.types.trainstate attribute)":[[0,"deepqmc.types.TrainState.opt",false]],"optaxoptimizer (class in deepqmc.optimizer)":[[0,"deepqmc.optimizer.OptaxOptimizer",false]],"optimizer (class in deepqmc.optimizer)":[[0,"deepqmc.optimizer.Optimizer",false]],"optimizerfactory (in module deepqmc.types)":[[0,"deepqmc.types.OptimizerFactory",false]],"optstate (in module deepqmc.types)":[[0,"deepqmc.types.OptState",false]],"oscillatorstrengthmonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.OscillatorStrengthMonitor",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.ewm.ewmstate attribute)":[[0,"deepqmc.ewm.EWMState.params",false]],"params (deepqmc.types.trainstate attribute)":[[0,"deepqmc.types.TrainState.params",false]],"params (in module deepqmc.types)":[[0,"deepqmc.types.Params",false]],"path (deepqmc.log.checkpoint attribute)":[[0,"deepqmc.log.Checkpoint.path",false]],"permutationnucleisampler (class in deepqmc.sampling.nuclei_samplers)":[[0,"deepqmc.sampling.nuclei_samplers.PermutationNucleiSampler",false]],"pexp_normalize_mean() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.pexp_normalize_mean",false]],"phys_conf_from_checkpoint() (in module deepqmc.postprocess.checkpoint_utils)":[[0,"deepqmc.postprocess.checkpoint_utils.phys_conf_from_checkpoint",false]],"physicalconfiguration (class in deepqmc.types)":[[0,"deepqmc.types.PhysicalConfiguration",false]],"pmap() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.pmap",false]],"pmap_all_gather() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.pmap_all_gather",false]],"pmap_axis_name (in module deepqmc.parallel)":[[0,"deepqmc.parallel.PMAP_AXIS_NAME",false]],"pmap_pmean() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.pmap_pmean",false]],"pmax() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.pmax",false]],"pmean() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.pmean",false]],"pmin() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.pmin",false]],"potential (class in deepqmc.physics)":[[0,"deepqmc.physics.Potential",false]],"pretrain() (in module deepqmc.pretrain)":[[0,"deepqmc.pretrain.pretrain",false]],"pseudohamiltonian (class in deepqmc.ecp.pseudo_hamiltonian)":[[0,"deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian",false]],"psi (class in deepqmc.types)":[[0,"deepqmc.types.Psi",false]],"psi_ratio_clip_and_mask() (in module deepqmc.loss.clip)":[[0,"deepqmc.loss.clip.psi_ratio_clip_and_mask",false]],"psiformercusp (class in deepqmc.wf.cusp)":[[0,"deepqmc.wf.cusp.PsiformerCusp",false]],"psiratiomonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.PsiRatioMonitor",false]],"pyscf_from_chkfile() (in module deepqmc.pretrain.pyscfext)":[[0,"deepqmc.pretrain.pyscfext.pyscf_from_chkfile",false]],"pyscf_from_hamil() (in module deepqmc.pretrain.pyscfext)":[[0,"deepqmc.pretrain.pyscfext.pyscf_from_hamil",false]],"radiallyuniformdistributionfactory (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.RadiallyUniformDistributionFactory",false]],"read_and_convert_result() (in module deepqmc.postprocess.workdir)":[[0,"deepqmc.postprocess.workdir.read_and_convert_result",false]],"read_and_reshape_result() (in module deepqmc.postprocess.workdir)":[[0,"deepqmc.postprocess.workdir.read_and_reshape_result",false]],"read_average_iteration_time() (in module deepqmc.postprocess.workdir)":[[0,"deepqmc.postprocess.workdir.read_average_iteration_time",false]],"read_molecules() (in module deepqmc.app)":[[0,"deepqmc.app.read_molecules",false]],"read_workdir() (in module deepqmc.postprocess.workdir)":[[0,"deepqmc.postprocess.workdir.read_workdir",false]],"redundantinternalcoordinatetransform (class in deepqmc.geom.coordinate_transform)":[[0,"deepqmc.geom.coordinate_transform.RedundantInternalCoordinateTransform",false]],"replicate_on_devices() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.replicate_on_devices",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]],"reverse_forward_laplacian() (in module deepqmc.physics)":[[0,"deepqmc.physics.reverse_forward_laplacian",false]],"rng_iterator() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.rng_iterator",false]],"sample() (deepqmc.sampling.base.electronsampler method)":[[0,"deepqmc.sampling.base.ElectronSampler.sample",false]],"sample() (deepqmc.sampling.base.nucleisampler method)":[[0,"deepqmc.sampling.base.NucleiSampler.sample",false]],"sample_from_shell() (deepqmc.sampling.electron_sample_initializers.shellbaseddistribution method)":[[0,"deepqmc.sampling.electron_sample_initializers.ShellBasedDistribution.sample_from_shell",false]],"sampler (deepqmc.types.trainstate attribute)":[[0,"deepqmc.types.TrainState.sampler",false]],"samplerfactory (in module deepqmc.types)":[[0,"deepqmc.types.SamplerFactory",false]],"samplerstate (in module deepqmc.types)":[[0,"deepqmc.types.SamplerState",false]],"sampling_error() (in module deepqmc.postprocess.mc_utils)":[[0,"deepqmc.postprocess.mc_utils.sampling_error",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]],"scatter_electrons_to_devices() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.scatter_electrons_to_devices",false]],"select_one_device() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.select_one_device",false]],"shellbaseddistribution (class in deepqmc.sampling.electron_sample_initializers)":[[0,"deepqmc.sampling.electron_sample_initializers.ShellBasedDistribution",false]],"sign (deepqmc.types.psi attribute)":[[0,"deepqmc.types.Psi.sign",false]],"simplifiednucleusdependentenvelopes (class in deepqmc.wf.env)":[[0,"deepqmc.wf.env.SimplifiedNucleusDependentEnvelopes",false]],"singlegaussiandistribution (class in deepqmc.sampling.electron_sample_initializers)":[[0,"deepqmc.sampling.electron_sample_initializers.SingleGaussianDistribution",false]],"sparsederivativenodeattentionelectronupdatefeature (class in deepqmc.gnn.update_features)":[[0,"deepqmc.gnn.update_features.SparseDerivativeNodeAttentionElectronUpdateFeature",false]],"sparsemultiheadattention (class in deepqmc.hkext)":[[0,"deepqmc.hkext.SparseMultiHeadAttention",false]],"spinmonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.SpinMonitor",false]],"split_on_devices() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.split_on_devices",false]],"split_rng_key_to_devices() (in module deepqmc.parallel)":[[0,"deepqmc.parallel.split_rng_key_to_devices",false]],"sqerr (deepqmc.ewm.ewmstate attribute)":[[0,"deepqmc.ewm.EWMState.sqerr",false]],"ssp() (in module deepqmc.hkext)":[[0,"deepqmc.hkext.ssp",false]],"stats (in module deepqmc.types)":[[0,"deepqmc.types.Stats",false]],"step (deepqmc.ewm.ewmstate attribute)":[[0,"deepqmc.ewm.EWMState.step",false]],"step (deepqmc.log.checkpoint attribute)":[[0,"deepqmc.log.Checkpoint.step",false]],"step() (deepqmc.optimizer.optimizer method)":[[0,"deepqmc.optimizer.Optimizer.step",false]],"stochasticzmatrix (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrix",false]],"stochasticzmatrixtemplate (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrixTemplate",false]],"subsetcoordinatetransform (class in deepqmc.geom.coordinate_transform)":[[0,"deepqmc.geom.coordinate_transform.SubsetCoordinateTransform",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]],"tensorboardmetriclogger (class in deepqmc.log)":[[0,"deepqmc.log.TensorboardMetricLogger",false]],"to_cartesian() (deepqmc.geom.coordinate_transform.invertiblecoordinatetransform method)":[[0,"deepqmc.geom.coordinate_transform.InvertibleCoordinateTransform.to_cartesian",false]],"to_cartesian() (deepqmc.geom.zmatrix.concretezmatrix method)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrix.to_cartesian",false]],"to_cartesian() (deepqmc.geom.zmatrix.stochasticzmatrix method)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrix.to_cartesian",false]],"train() (in module deepqmc.train)":[[0,"deepqmc.train.train",false]],"train_from_checkpoint() (in module deepqmc.app)":[[0,"deepqmc.app.train_from_checkpoint",false]],"train_from_factories() (in module deepqmc.app)":[[0,"deepqmc.app.train_from_factories",false]],"trainingblowup":[[0,"deepqmc.exceptions.TrainingBlowup",false]],"trainingcrash":[[0,"deepqmc.exceptions.TrainingCrash",false]],"trainstate (class in deepqmc.types)":[[0,"deepqmc.types.TrainState",false]],"uniformdistributionfactory (class in deepqmc.geom.zmatrix)":[[0,"deepqmc.geom.zmatrix.UniformDistributionFactory",false]],"update() (deepqmc.log.h5logger method)":[[0,"deepqmc.log.H5Logger.update",false]],"update() (deepqmc.log.metriclogger method)":[[0,"deepqmc.log.MetricLogger.update",false]],"update() (deepqmc.log.tensorboardmetriclogger method)":[[0,"deepqmc.log.TensorboardMetricLogger.update",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]],"value (deepqmc.geom.zmatrix.concretezmatrix property)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrix.value",false]],"var (deepqmc.ewm.ewmstate attribute)":[[0,"deepqmc.ewm.EWMState.var",false]],"wavefunction (in module deepqmc.types)":[[0,"deepqmc.types.WaveFunction",false]],"wavefunctionmonitor (class in deepqmc.observable)":[[0,"deepqmc.observable.WaveFunctionMonitor",false]],"weight (in module deepqmc.types)":[[0,"deepqmc.types.Weight",false]],"zmatrix_constructor (deepqmc.geom.zmatrix.concretezmatrixtemplate attribute)":[[0,"deepqmc.geom.zmatrix.ConcreteZMatrixTemplate.zmatrix_constructor",false]],"zmatrix_constructor (deepqmc.geom.zmatrix.stochasticzmatrixtemplate attribute)":[[0,"deepqmc.geom.zmatrix.StochasticZMatrixTemplate.zmatrix_constructor",false]],"zmatrixcoordinatetransform (class in deepqmc.geom.coordinate_transform)":[[0,"deepqmc.geom.coordinate_transform.ZMatrixCoordinateTransform",false]],"zmatrixsampler (class in deepqmc.sampling.nuclei_samplers)":[[0,"deepqmc.sampling.nuclei_samplers.ZMatrixSampler",false]]},"objects":{"deepqmc":[[0,4,0,"-","exceptions"],[0,4,0,"-","fit"],[0,4,0,"-","hkext"],[0,4,0,"-","log"],[0,4,0,"-","molecule"],[0,4,0,"-","parallel"],[0,4,0,"-","train"],[0,4,0,"-","units"]],"deepqmc.app":[[0,0,1,"","instantiate_ansatz"],[0,0,1,"","read_molecules"],[0,0,1,"","train_from_checkpoint"],[0,0,1,"","train_from_factories"]],"deepqmc.ecp.gaussian_type_ecp":[[0,1,1,"","GaussianTypeECP"]],"deepqmc.ecp.gaussian_type_ecp.GaussianTypeECP":[[0,2,1,"","nonloc_potential"]],"deepqmc.ecp.pseudo_hamiltonian":[[0,1,1,"","PseudoHamiltonian"]],"deepqmc.ecp.pseudo_hamiltonian.PseudoHamiltonian":[[0,2,1,"","compute_coefficients_of_differential_operators"],[0,2,1,"","kinetic_term"],[0,2,1,"","local_potential"]],"deepqmc.ewm":[[0,1,1,"","EWMState"],[0,0,1,"","init_ewm"],[0,0,1,"","init_multi_mol_multi_state_ewm"]],"deepqmc.ewm.EWMState":[[0,3,1,"","buffer"],[0,3,1,"","mean"],[0,3,1,"","params"],[0,3,1,"","sqerr"],[0,3,1,"","step"],[0,3,1,"","var"]],"deepqmc.exceptions":[[0,5,1,"","NanError"],[0,5,1,"","TrainingBlowup"],[0,5,1,"","TrainingCrash"]],"deepqmc.force":[[0,0,1,"","antithetic_wrapper"],[0,0,1,"","evaluate_finite_difference_force"],[0,0,1,"","evaluate_hf_force_ac_zb"],[0,0,1,"","evaluate_hf_force_ac_zv"],[0,0,1,"","evaluate_hf_force_ac_zvq"],[0,0,1,"","evaluate_hf_force_ac_zvqzb"],[0,0,1,"","evaluate_hf_force_ac_zvzb"],[0,0,1,"","evaluate_hf_force_ac_zvzbq"],[0,0,1,"","evaluate_hf_force_bare"]],"deepqmc.geom":[[0,0,1,"","angle"],[0,0,1,"","dihedral"],[0,0,1,"","distance"]],"deepqmc.geom.coordinate_transform":[[0,1,1,"","CartesianCoordinateTransform"],[0,1,1,"","CoordinateTransform"],[0,1,1,"","GeneralCoordinateTransform"],[0,1,1,"","InvertibleCoordinateTransform"],[0,1,1,"","RedundantInternalCoordinateTransform"],[0,1,1,"","SubsetCoordinateTransform"],[0,1,1,"","ZMatrixCoordinateTransform"]],"deepqmc.geom.coordinate_transform.CoordinateTransform":[[0,2,1,"","from_cartesian"]],"deepqmc.geom.coordinate_transform.InvertibleCoordinateTransform":[[0,2,1,"","to_cartesian"]],"deepqmc.geom.zmatrix":[[0,1,1,"","CenteredRadiallyUniformDistributionFactory"],[0,1,1,"","CenteredUniformDistributionFactory"],[0,1,1,"","ClippedAsymmetricNormalDistributionFactory"],[0,1,1,"","ClippedNormalDistributionFactory"],[0,1,1,"","ConcreteZMatrix"],[0,1,1,"","ConcreteZMatrixTemplate"],[0,1,1,"","DeltaDistributionFactory"],[0,1,1,"","RadiallyUniformDistributionFactory"],[0,1,1,"","StochasticZMatrix"],[0,1,1,"","StochasticZMatrixTemplate"],[0,1,1,"","UniformDistributionFactory"]],"deepqmc.geom.zmatrix.ConcreteZMatrix":[[0,2,1,"","to_cartesian"],[0,6,1,"","value"]],"deepqmc.geom.zmatrix.ConcreteZMatrixTemplate":[[0,2,1,"","clean_values"],[0,2,1,"","concretize"],[0,2,1,"","concretize_from_cartesian"],[0,2,1,"","from_simplified_config"],[0,3,1,"","zmatrix_constructor"]],"deepqmc.geom.zmatrix.StochasticZMatrix":[[0,2,1,"","to_cartesian"]],"deepqmc.geom.zmatrix.StochasticZMatrixTemplate":[[0,2,1,"","clean_values"],[0,2,1,"","concretize"],[0,2,1,"","concretize_from_cartesian"],[0,2,1,"","from_simplified_config"],[0,3,1,"","zmatrix_constructor"]],"deepqmc.geom.zmatrix.stochastic":[[0,1,1,"","DistributionFactory"]],"deepqmc.gnn":[[0,4,0,"-","edge_features"],[0,4,0,"-","electron_gnn"],[0,4,0,"-","graph"],[0,4,0,"-","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":[[0,0,1,"","GraphEdgeBuilder"],[0,0,1,"","GraphUpdate"],[0,0,1,"","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,"","SparseDerivativeNodeAttentionElectronUpdateFeature"],[0,1,1,"","UpdateFeature"]],"deepqmc.gnn.utils":[[0,1,1,"","NodeEdgeMapping"]],"deepqmc.hamil":[[0,1,1,"","Hamiltonian"],[0,1,1,"","MolecularHamiltonian"]],"deepqmc.hamil.Hamiltonian":[[0,2,1,"","local_energy"]],"deepqmc.hamil.MolecularHamiltonian":[[0,2,1,"","as_pyscf"]],"deepqmc.hkext":[[0,1,1,"","GLU"],[0,1,1,"","Identity"],[0,1,1,"","MLP"],[0,1,1,"","ResidualConnection"],[0,1,1,"","SparseMultiHeadAttention"],[0,1,1,"","SumPool"],[0,0,1,"","ssp"]],"deepqmc.kfacext":[[0,0,1,"","batch_size_extractor"]],"deepqmc.log":[[0,1,1,"","Checkpoint"],[0,1,1,"","CheckpointStore"],[0,1,1,"","H5Logger"],[0,1,1,"","MetricLogger"],[0,1,1,"","TensorboardMetricLogger"]],"deepqmc.log.Checkpoint":[[0,3,1,"","path"],[0,3,1,"","step"]],"deepqmc.log.H5Logger":[[0,2,1,"","update"]],"deepqmc.log.MetricLogger":[[0,2,1,"","update"]],"deepqmc.log.TensorboardMetricLogger":[[0,2,1,"","update"]],"deepqmc.loss":[[0,1,1,"","LossAndGradFunction"],[0,1,1,"","LossFunction"],[0,1,1,"","LossFunctionFactory"],[0,4,0,"-","clip"],[0,0,1,"","create_loss_fn"],[0,4,0,"-","energy"],[0,4,0,"-","overlap"],[0,4,0,"-","spin"]],"deepqmc.loss.clip":[[0,0,1,"","clip_local_energy"],[0,0,1,"","clip_psi_ratio"],[0,0,1,"","median_clip_and_mask"],[0,0,1,"","median_log_squeeze_and_mask"],[0,0,1,"","psi_ratio_clip_and_mask"]],"deepqmc.loss.energy":[[0,0,1,"","compute_local_energy"],[0,0,1,"","compute_mean_energy"],[0,0,1,"","compute_mean_energy_tangent"]],"deepqmc.loss.overlap":[[0,1,1,"","OverlapGradientScaleFactory"],[0,0,1,"","compute_mean_overlap"],[0,0,1,"","compute_mean_overlap_tangent"],[0,0,1,"","compute_psi_ratio"],[0,0,1,"","compute_single_sample_psi_ratios"],[0,0,1,"","compute_wave_function_values"],[0,0,1,"","no_scaling"],[0,0,1,"","scale_by_energy_gap"],[0,0,1,"","scale_by_energy_std"],[0,0,1,"","scale_by_max_gap_std"],[0,0,1,"","symmetrize_overlap_with_clipped_geometric_mean"]],"deepqmc.loss.spin":[[0,0,1,"","compute_mean_spin"],[0,0,1,"","compute_mean_spin_raising_tangent"],[0,0,1,"","compute_mean_spin_tangent"],[0,0,1,"","compute_spin_contributions"],[0,0,1,"","compute_spin_raising_contributions"]],"deepqmc.molecule":[[0,1,1,"","Molecule"]],"deepqmc.molecule.Molecule":[[0,2,1,"","from_file"],[0,2,1,"","from_name"]],"deepqmc.observable":[[0,1,1,"","ACZBForceMonitor"],[0,1,1,"","ACZVForceMonitor"],[0,1,1,"","ACZVQForceAntiMonitor"],[0,1,1,"","ACZVQForceMonitor"],[0,1,1,"","ACZVQZBForceMonitor"],[0,1,1,"","ACZVZBForceMonitor"],[0,1,1,"","ACZVZBQForceMonitor"],[0,1,1,"","BareForceAntiMonitor"],[0,1,1,"","BareForceMonitor"],[0,1,1,"","ElectronPositionMonitor"],[0,1,1,"","EnergyMonitor"],[0,1,1,"","FiniteDifferenceForceMonitor"],[0,1,1,"","NuclearPositionMonitor"],[0,1,1,"","ObservableMonitor"],[0,1,1,"","OscillatorStrengthMonitor"],[0,1,1,"","PsiRatioMonitor"],[0,1,1,"","SpinMonitor"],[0,1,1,"","WaveFunctionMonitor"]],"deepqmc.observable.ObservableMonitor":[[0,2,1,"","finalize"]],"deepqmc.optimizer":[[0,1,1,"","KFACOptimizer"],[0,1,1,"","NoOptimizer"],[0,1,1,"","OptaxOptimizer"],[0,1,1,"","Optimizer"],[0,0,1,"","merge_states"]],"deepqmc.optimizer.Optimizer":[[0,2,1,"","init"],[0,2,1,"","step"]],"deepqmc.oscillator_strength":[[0,0,1,"","compute_oscillator_strength"]],"deepqmc.parallel":[[0,7,1,"","PMAP_AXIS_NAME"],[0,0,1,"","align_rng_key_across_devices"],[0,0,1,"","all_device_max"],[0,0,1,"","all_device_mean"],[0,0,1,"","all_device_median"],[0,0,1,"","all_device_min"],[0,0,1,"","all_device_quantile"],[0,0,1,"","all_device_std"],[0,0,1,"","broadcast_to_devices"],[0,0,1,"","gather_electrons_on_one_device"],[0,0,1,"","local_slice"],[0,0,1,"","pexp_normalize_mean"],[0,0,1,"","pmap"],[0,0,1,"","pmap_all_gather"],[0,0,1,"","pmap_pmean"],[0,0,1,"","pmax"],[0,0,1,"","pmean"],[0,0,1,"","pmin"],[0,0,1,"","replicate_on_devices"],[0,0,1,"","rng_iterator"],[0,0,1,"","scatter_electrons_to_devices"],[0,0,1,"","select_one_device"],[0,0,1,"","split_on_devices"],[0,0,1,"","split_rng_key_to_devices"]],"deepqmc.physics":[[0,1,1,"","LaplacianFactory"],[0,1,1,"","NuclearCoulombPotential"],[0,1,1,"","Potential"],[0,0,1,"","reverse_forward_laplacian"]],"deepqmc.physics.Potential":[[0,2,1,"","kinetic_term"],[0,2,1,"","local_potential"],[0,2,1,"","nonloc_potential"]],"deepqmc.postprocess.ansatz_utils":[[0,0,1,"","instantiate_predefined_ansatz"],[0,0,1,"","instantiate_wf_from_checkpoint"]],"deepqmc.postprocess.checkpoint_utils":[[0,0,1,"","load_parameters"],[0,0,1,"","phys_conf_from_checkpoint"]],"deepqmc.postprocess.mc_utils":[[0,0,1,"","clipped_batch_mean_and_std"],[0,0,1,"","clipped_mean_and_sampling_error"],[0,0,1,"","sampling_error"]],"deepqmc.postprocess.workdir":[[0,0,1,"","convert_to_per_molecule_format"],[0,0,1,"","gather_electron_axis"],[0,0,1,"","last_checkpoint_iteration"],[0,0,1,"","read_and_convert_result"],[0,0,1,"","read_and_reshape_result"],[0,0,1,"","read_average_iteration_time"],[0,0,1,"","read_workdir"]],"deepqmc.pretrain":[[0,0,1,"","pretrain"]],"deepqmc.pretrain.gto":[[0,1,1,"","GTOBasis"]],"deepqmc.pretrain.gto.GTOBasis":[[0,2,1,"","from_pyscf"]],"deepqmc.pretrain.pyscfext":[[0,0,1,"","compute_scf_solution"],[0,0,1,"","confs_from_mc"],[0,0,1,"","pyscf_from_chkfile"],[0,0,1,"","pyscf_from_hamil"]],"deepqmc.sampling":[[0,1,1,"","DecorrSampler"],[0,1,1,"","LangevinSampler"],[0,1,1,"","MetropolisSampler"],[0,1,1,"","MoleculeIdxSampler"],[0,1,1,"","MultiNuclearGeometrySampler"],[0,0,1,"","combine_samplers"],[0,0,1,"","equilibrate"],[0,0,1,"","initialize_sampler_state"],[0,0,1,"","initialize_sampling"]],"deepqmc.sampling.base":[[0,1,1,"","ElectronSampler"],[0,1,1,"","ElectronWarp"],[0,1,1,"","NucleiSampler"]],"deepqmc.sampling.base.ElectronSampler":[[0,2,1,"","init"],[0,2,1,"","sample"],[0,2,1,"","update"]],"deepqmc.sampling.base.NucleiSampler":[[0,2,1,"","init"],[0,2,1,"","sample"]],"deepqmc.sampling.combined_samplers":[[0,1,1,"","MultiElectronicStateSampler"]],"deepqmc.sampling.electron_sample_initializers":[[0,1,1,"","AtomCenteredDistribution"],[0,1,1,"","AtomCenteredElectronInitializer"],[0,1,1,"","ElectronSampleInitializer"],[0,1,1,"","ShellBasedDistribution"],[0,1,1,"","SingleGaussianDistribution"]],"deepqmc.sampling.electron_sample_initializers.ShellBasedDistribution":[[0,2,1,"","sample_from_shell"]],"deepqmc.sampling.electron_samplers":[[0,1,1,"","OppositeSpinExchangeSampler"]],"deepqmc.sampling.nuclei_samplers":[[0,1,1,"","ConstraintNucleiSampler"],[0,1,1,"","IdleNucleiSampler"],[0,1,1,"","PermutationNucleiSampler"],[0,1,1,"","ZMatrixSampler"],[0,0,1,"","fn_elec_warp"],[0,0,1,"","nn_elec_warp"],[0,0,1,"","no_elec_warp"]],"deepqmc.train":[[0,0,1,"","train"]],"deepqmc.types":[[0,1,1,"","Ansatz"],[0,7,1,"","AnsatzFactory"],[0,7,1,"","Batch"],[0,7,1,"","DataDict"],[0,7,1,"","Energy"],[0,7,1,"","KeyArray"],[0,7,1,"","OptState"],[0,7,1,"","OptimizerFactory"],[0,7,1,"","ParametrizedWaveFunction"],[0,7,1,"","Params"],[0,1,1,"","PhysicalConfiguration"],[0,1,1,"","Psi"],[0,7,1,"","SamplerFactory"],[0,7,1,"","SamplerState"],[0,7,1,"","Stats"],[0,1,1,"","TrainState"],[0,7,1,"","WaveFunction"],[0,7,1,"","Weight"]],"deepqmc.types.Ansatz":[[0,2,1,"","apply"],[0,2,1,"","init"]],"deepqmc.types.Psi":[[0,3,1,"","log"],[0,3,1,"","sign"]],"deepqmc.types.TrainState":[[0,3,1,"","opt"],[0,3,1,"","params"],[0,3,1,"","sampler"]],"deepqmc.units":[[0,0,1,"","angstrom_to_bohr"],[0,0,1,"","bohr_to_angstrom"],[0,0,1,"","eV_to_hartree"],[0,0,1,"","eV_to_kcal_mol"],[0,0,1,"","hartree_to_eV"],[0,0,1,"","hartree_to_kcal_mol"],[0,0,1,"","kcal_mol_to_eV"],[0,0,1,"","kcal_mol_to_hartree"],[0,0,1,"","null"]],"deepqmc.utils":[[0,0,1,"","ConstantSchedule"],[0,0,1,"","InverseSchedule"]],"deepqmc.wf":[[0,1,1,"","NeuralNetworkWaveFunction"],[0,4,0,"-","cusp"],[0,4,0,"-","env"],[0,4,0,"-","nn_wave_function"],[0,4,0,"-","omni"]],"deepqmc.wf.cusp":[[0,1,1,"","CuspAsymptotic"],[0,1,1,"","DeepQMCCusp"],[0,1,1,"","ElectronicCuspAsymptotic"],[0,1,1,"","NuclearCuspAsymptotic"],[0,1,1,"","PsiformerCusp"]],"deepqmc.wf.env":[[0,1,1,"","ExponentialEnvelopes"],[0,1,1,"","SimplifiedNucleusDependentEnvelopes"]],"deepqmc.wf.omni":[[0,1,1,"","Backflow"],[0,1,1,"","Jastrow"],[0,1,1,"","NuclearGNNHead"],[0,1,1,"","OmniNet"]]},"objnames":{"0":["py","function","Python function"],"1":["py","class","Python class"],"2":["py","method","Python method"],"3":["py","attribute","Python attribute"],"4":["py","module","Python module"],"5":["py","exception","Python exception"],"6":["py","property","Python property"],"7":["py","data","Python data"]},"objtypes":{"0":"py:function","1":"py:class","2":"py:method","3":"py:attribute","4":"py:module","5":"py:exception","6":"py:property","7":"py:data"},"terms":{"06it":4,"08it":4,"0f":4,"10s":4,"12s":4,"15s":4,"16it":[3,8],"16s":4,"18s":4,"1d":3,"1e":[0,3,4],"1e3":4,"1e4":4,"1f":3,"20it":8,"2_j":0,"2d":3,"2f":4,"2w":0,"2x":[1,4],"2\u03b4":0,"31g":0,"33e":3,"3d":4,"3f":4,"3x":4,"4_000_000":4,"4f":[4,8],"4s":4,"4s0_3d2":4,"4s0_3d3":4,"4s0_3d4":4,"4s0_3d5":4,"4s1_3d5":4,"4x":4,"55it":3,"56it":3,"5f":3,"85it":3,"89it":3,"93it":4,"9s":4,"A":[0,1,4,7,8],"After":[0,1,4],"Again":3,"All":4,"An":[0,7],"And":4,"As":[4,6],"Be":8,"Being":8,"Both":4,"By":8,"Each":[0,1],"For":[0,1,5,6,8],"From":[3,4,8],"Further":0,"Having":4,"He":[4,7,8],"Here":[1,3,4],"How":7,"I":7,"If":[0,1,4,6,8],"In":[0,1,3,4,6,8],"It":[0,1,4,5,6],"More":8,"Not":0,"On":4,"Other":1,"Our":4,"Some":0,"That":0,"The":[0,1,3,4,5,6,7,8],"These":[0,6,8],"They":[0,2,8],"This":[0,1,2,4,6,8],"Those":0,"To":[0,1,2,3,4,6,8],"We":[1,3,4],"When":[0,1,4,8],"While":[1,4],"_":[4,8],"__call__":0,"__file__":8,"_ansatz":8,"_convert_":8,"_eval":4,"_i":0,"_j":0,"_partial_":1,"_rate":0,"_recursive_":8,"_squeez":0,"_target_":[0,1],"_valu":0,"_width":0,"a0":4,"a81da0e9":4,"a_":0,"a_0":4,"ab":[1,7],"abc":0,"abov":[0,1,4,6,8],"absolut":[0,1,4],"ac":0,"acceler":1,"accept":[0,1,8],"access":[0,1,6,8],"accompani":[5,8],"accord":[1,6,8],"account":[0,1],"accur":4,"accuraci":[0,4],"achiev":[1,3,6,8],"across":0,"act":0,"activ":[0,1,4,6,8],"active_electron":4,"actual":2,"aczbforcemonitor":0,"aczvforcemonitor":0,"aczvqforceantimonitor":0,"aczvqforcemonitor":0,"aczvqzbforcemonitor":0,"aczvzbforcemonitor":0,"aczvzbqforcemonitor":0,"ad":0,"adam":0,"adamw":1,"adapt":[0,4],"add":[0,1,4],"addit":[0,1,4,8],"additional_keys_to_whitelist":0,"adjoint":0,"adjust":[0,1],"advanc":[0,1,7],"advantag":4,"ae":4,"aggreg":0,"aggregate_edges_for_nodes_fn":0,"agre":[0,4],"aim":1,"al":[0,4],"algorithm":1,"alia":[0,4],"alias":5,"align":[0,1],"align_rng_key_across_devic":0,"all_device_max":0,"all_device_mean":0,"all_device_median":0,"all_device_min":0,"all_device_quantil":0,"all_device_std":0,"all_electron":4,"all_electron_ev":4,"all_nam":[0,8],"allow":[0,1,4],"allow_early_stop":0,"along":[0,3,4,8],"alongsid":0,"alpha":[0,1,3],"alpha_k":0,"alreadi":[0,2,3,8],"also":[0,1,4,8],"altern":[0,4],"although":4,"alway":[0,1],"among":[0,1],"analog":0,"analysi":0,"analyz":[0,2,5],"angl":[0,1],"angle_atom_idx":0,"angstrom":[0,1,4,8],"angstrom_to_bohr":0,"angular":4,"ani":[0,1,6],"annaberdiyev":[0,7],"annulus":0,"anoth":[0,3],"ansatz":[3,5,7],"ansatz_nam":0,"ansatz_util":[0,3],"ansatzfactori":0,"ans\u00e4tz":5,"anti":[0,1],"anti_scal":[0,1],"antithet":0,"antithetic_wrapp":0,"anyth":0,"api":[3,8],"app":[0,1,3,4,8],"appar":4,"appear":0,"append":[0,3,4],"appli":[0,1,3,5,8],"applic":[1,3,4,5,7],"approach":[0,1,7],"appropri":0,"approxim":7,"arang":4,"arbitrari":[0,4],"architectur":[0,1],"area":0,"arg":0,"argument":[0,1,4,8],"aris":6,"around":[0,1,3,8],"array":[0,3,4,8],"arriv":0,"arxiv":7,"as_pyscf":0,"asarray":4,"assaraf":7,"assaraf03":[0,7],"assembl":0,"assert":4,"assess":0,"assign":0,"associ":[0,8],"assum":[0,4],"asymptot":0,"atom":[0,1,8],"atom_centered_distribut":[0,3,8],"atom_idx":[0,1],"atom_type_embed":0,"atomcentereddistribut":0,"atomcenteredelectroniniti":[0,3,8],"attach":0,"attent":[0,1,7],"attention_residu":0,"attn_mlp":0,"attn_mlp_factori":0,"attn_mlp_residu":0,"attract":0,"attribut":0,"author":2,"autocorrel":0,"autodiff":0,"autograd":6,"automat":[0,1,6],"aux_data":0,"auxiliari":0,"avail":[0,1,4,6,8],"averag":[3,4,8],"avg":4,"avg_step_tim":4,"avoid":[0,1,3,4,8],"awar":0,"ax":[3,4],"ax1":3,"ax2":3,"axe":0,"axhlin":[3,4],"axhspan":4,"axi":[0,3,4],"axis_nam":0,"axvlin":[3,4],"b":[0,4,7,8],"b2":8,"b_":0,"b_init":0,"back":0,"backflow":[0,1],"backflow_factori":[0,1],"backflow_op":[0,1],"backflow_transform":[0,1],"backflowop":1,"backward":0,"bafrom":0,"bandwidth":1,"bar":[0,6,8],"bare":0,"bareforceantimonitor":0,"bareforcemonitor":0,"base":[0,1,3,4,5,7],"baselin":[1,3,4,6,8],"basi":[0,4],"basic":[0,5],"batch":[0,1,3,4,8],"batch_siz":0,"batch_size_extractor":0,"batchwis":0,"becaus":[0,4],"becom":[0,1,4],"befor":[0,1,8],"begin":[0,1],"behavior":0,"bennett":[0,4,7],"bennett17":[1,7,8],"best":4,"beta":0,"beta_":0,"bf":0,"bfd":[0,4,8],"bfd_eval":4,"bfd_vqz":4,"bias":[0,1,3,4,7],"bicyclobutan":8,"bigl":4,"bigr":4,"bin":[3,6],"bind":0,"bind_al":8,"black":6,"block":0,"block_siz":0,"blowup":0,"bodi":0,"bohr":[0,1,3,4,8],"bohr_to_angstrom":0,"bond":[0,1],"bond_atom_idx":0,"bookkeep":0,"bool":0,"boolean":[0,8],"bound":0,"boundari":0,"break":0,"breviti":4,"broadcast":0,"broadcast_to_devic":0,"broken":1,"browser":8,"buffer":0,"build":[0,2],"built":[1,8],"bundeld":0,"bundl":0,"burkatzki":[0,4,7],"burkatzki07":[1,7,8],"bw_method":4,"by_label":3,"c":[3,7,8],"c0":3,"c1":3,"c2":3,"c3":3,"c4":3,"cach":0,"caffarel":7,"calcul":[0,1,6,7,8],"call":[0,8],"callabl":0,"can":[0,1,3,4,5,6,8],"canon":0,"capsiz":4,"captur":4,"carbon":4,"care":4,"carlo":[1,5,7,8],"carri":0,"cart":0,"cartesian":0,"cartesiancoordinatetransform":0,"cas":[0,1],"case":[0,4],"casscf":[0,8],"cat":1,"catch":0,"caus":[0,4],"cc":4,"ccecp":[0,1,4,8],"ccecp_aug":4,"ccecp_ev":4,"ccecp_h":0,"ccecp_reg":0,"ccsd":4,"cd":6,"cdot":0,"center":[0,1],"centeredradiallyuniformdistributionfactori":0,"centereduniformdistributionfactori":[0,1],"certain":[1,8],"cfg":8,"ch2o":4,"chain":[0,1,3],"challeng":1,"chang":[0,1],"channel":0,"charg":[0,1,3,4,8],"cheaper":0,"cheapest":0,"check":[0,1,2,4,6],"checkpoint":[1,3,4,8],"checkpoint_util":0,"checkpointstor":[0,8],"chem":7,"chem_acc_mha":4,"chemic":[4,7],"chemistri":[6,7],"chen":7,"chkfile":0,"chkpt":[0,3,8],"chkpt_constructor":0,"chkpt_path":0,"chlorin":4,"choic":[0,1],"chromium":4,"ci":0,"cl":[0,4,8],"cl_time":4,"clamp":0,"class":[0,8],"classic":[0,4],"classmethod":0,"clay":7,"clean":0,"clean_valu":0,"cli":[0,1,2,3,5,8],"clip":[1,3],"clip_local_energi":0,"clip_mask_fn":0,"clip_mask_overlap_fn":0,"clip_psi_ratio":0,"clip_width":0,"clipped_batch_mean_and_std":0,"clipped_mean_and_sampling_error":[0,3,8],"clippedasymmetricnormaldistributionfactori":0,"clippednormaldistributionfactori":[0,1],"clipping_ratio":3,"clock":[0,4],"clone":6,"close":[0,1,4],"cmap":3,"co":[0,1,4],"code":[1,3,4,6],"codespel":6,"coeffici":0,"collect":0,"color":[3,4],"colorbar":3,"com":6,"combin":[0,1,5,6,8],"combine_sampl":[0,3,8],"combined_sampl":0,"combinededgefeatur":[0,1],"come":[0,8],"command":[0,3,4,5,6,8],"commenc":3,"commit":6,"common":[0,6],"communic":7,"compar":[0,4],"compat":[0,1,6],"compil":[0,6],"complain":6,"complet":[0,3,4],"complianc":6,"compon":0,"compos":[1,8],"compress":[0,1],"compris":1,"comput":[0,1,2,3,7,8],"compute_coefficients_of_differential_oper":0,"compute_local_energi":0,"compute_mean_energi":0,"compute_mean_energy_tang":0,"compute_mean_overlap":0,"compute_mean_overlap_tang":0,"compute_mean_spin":0,"compute_mean_spin_raising_tang":0,"compute_mean_spin_tang":0,"compute_oscillator_strength":0,"compute_psi_ratio":0,"compute_scf_solut":0,"compute_single_sample_psi_ratio":0,"compute_spin_contribut":0,"compute_spin_raising_contribut":0,"compute_wave_function_valu":0,"concaten":[0,1],"concret":0,"concretezmatrix":0,"concretezmatrixtempl":0,"concretize_from_cartesian":0,"conf":[0,1,4,8],"conf_coeff":[0,1],"confer":7,"config":[0,1,3,4,8],"config_dir":8,"config_nam":8,"configur":[0,1,4,8],"conflict":1,"confs_from_mc":0,"connect":0,"consecut":0,"consequ":0,"consid":[0,4],"consist":[0,7],"consol":1,"constant":0,"constantschedul":0,"constrain":0,"constraint":0,"constraintnucleisampl":0,"construct":[0,6,8],"constructor":0,"consult":8,"consum":0,"contain":[0,1,2,3,8],"context":0,"continu":[0,1,5],"contribut":[0,4],"control":0,"conveni":[0,1,4,8],"convent":[4,6],"converg":[1,3,4],"convert":0,"convert_to_per_molecule_format":0,"convolut":0,"convolutionelectronupdatefeatur":[0,1],"coord":[0,1,3,4,8],"coordin":[1,3,4,8],"coordinate_idx":0,"coordinate_transform":0,"coordinate_transform_fn":0,"coordinatetransform":0,"core":[4,7,8],"correct":[1,4],"correl":7,"correspond":[0,1],"cost":[0,1,4,8],"coulomb":[0,4],"count":0,"counterpart":0,"coverag":6,"cpu":6,"cr":[0,1,2,8],"crash":0,"creat":[0,1,4,6],"create_loss_fn":0,"criteria":0,"criterion":0,"ctrl":8,"cu":[0,1,4],"cuda":6,"cuda12":6,"cuda_visible_devic":1,"cudnn":6,"cumul":4,"current":[0,4,8],"curvatur":7,"cusp":1,"cusp_electron":[0,1],"cusp_funct":[0,1],"cusp_nuclei":[0,1],"cuspasymptot":0,"custom":[1,5,8],"custom_ecp":4,"cut":4,"cutoff":0,"cuzzocrea":7,"cycl":1,"d":[0,4,7],"d_per_head":0,"damp":0,"dash":4,"dashboard":4,"data":[1,3,5],"databas":0,"datadict":0,"dataset":[0,3,4,5],"date":6,"day":1,"debug":[3,4],"decay":0,"decay_alpha":0,"decay_r":0,"declar":0,"decorr_langevin":1,"decorrel":[0,1,8],"decorrsampl":[0,3,8],"decreas":[0,4,8],"dedic":4,"deep":[0,5,7,8],"deep_featur":[0,1],"deeperwin":[0,1],"deepqmc":[0,1,2,3,4,7,8],"deepqmc_dir":8,"deepqmccusp":[0,1],"def":[3,4],"default":[0,1,4,8],"default_rng":0,"defin":[0,1,8],"definit":[0,4,8],"degener":0,"degre":0,"deltadistributionfactori":0,"denomin":0,"denot":0,"densifi":0,"densiti":[0,4,8],"depend":[0,1],"depth":1,"deriv":[0,1],"describ":[0,1,5,8],"descript":[0,8],"design":1,"desir":0,"despit":4,"detail":[0,1,5,8],"detect":[0,1],"deterim":0,"determin":[0,1,3],"determinist":0,"dev":[0,6],"dev_ph":4,"develop":7,"deviat":[0,4],"devic":5,"device_axi":0,"device_count":0,"dict":[0,3,4],"dictionari":0,"differ":[0,1,4,6],"differenceedgefeatur":[0,1],"different":0,"differenti":0,"diffus":7,"dihedr":[0,1],"dihedral_atom_idx":0,"dimens":[0,3],"dimension":0,"dipol":0,"dir":[0,1,3,4],"direct":[0,1,3,4,6],"directori":[0,1,3,6,8],"dirnam":8,"disabl":8,"discard":0,"discard_first":0,"discuss":1,"disk":[0,8],"displac":[0,1],"display":2,"distanc":[0,4],"distancepoweredgefeatur":[0,1],"distinguish":0,"distribut":[1,3,8],"distribution_factori":[0,1],"distributionfactori":0,"diverg":4,"divid":0,"divis":1,"doc":1,"docstr":6,"document":[0,2,5,6,8],"doe":0,"doesn":[0,4],"dolg":7,"don":0,"done":[0,1],"dot":0,"doubl":0,"doublet":1,"down_logits_fn":0,"downstream":0,"dr":0,"draw":0,"drawn":[0,1],"drop":0,"dtype":3,"dual":0,"due":[0,1],"dummi":0,"dump":[3,8],"dure":[0,1,2,4,6,8],"e":[0,1,2,3,4,6,8],"e_":[0,4],"e_a":4,"e_cc":4,"e_dqmc":4,"e_kin":3,"e_loc":[0,3,8],"e_mean_per_step":4,"e_ph":4,"e_qmc":4,"e_sampl":4,"earli":0,"earlier":0,"easi":4,"easiest":8,"easili":[3,4],"ecp":0,"ecp_mask":[0,1,4,8],"ecp_typ":[0,1,4,8],"ed":0,"edg":0,"edge_factori":0,"edge_featur":[0,1],"edge_typ":[0,1],"edgefeatur":0,"edgesumelectronupdatefeatur":0,"edit":6,"educ":8,"eff":4,"effect":[4,7],"effici":[1,6,8],"eigenst":4,"either":[0,1,4,5],"el":[0,4],"elabor":1,"elec":[0,3],"elec_batch_s":0,"elec_conf":3,"elec_config":4,"elec_equilibration_step":[0,1],"elec_sampl":[0,1,3,8],"elec_std":[0,8],"elec_typ":0,"elec_warp_fn":[0,1],"electon_posit":3,"electron":[1,5,7],"electron_batch":3,"electron_batch_axi":0,"electron_batch_s":[0,1,3,8],"electron_embed":[0,1],"electron_gnn":[0,1],"electron_lin":3,"electron_residu":[0,1],"electron_sampl":0,"electron_sample_initi":[0,3,8],"electronembed":[0,1],"electrongnn":[0,1],"electrongnnlay":[0,1],"electronic_st":[0,1,8],"electroniccuspasymptot":[0,1],"electronpositionmonitor":0,"electronsampl":0,"electronsampleiniti":0,"electronvolt":0,"electronwarp":0,"element":[0,4,7,8],"elements_with_existing_ph":4,"elementwis":0,"eleventh":7,"els":4,"emb":0,"embed":[0,1],"embedding_dim":[0,1],"employ":2,"empow":7,"en":0,"enabl":[0,1,4,6,7,8],"encapsul":0,"enclos":0,"encount":0,"end":[0,3],"energi":[1,2,7],"energy_ev":0,"energy_hartre":0,"energy_kcal_mol":0,"energy_sampl":4,"energymonitor":[0,8],"enforc":[0,4],"enhanc":4,"enter":[3,4],"entir":[0,1,4],"entri":1,"entwistl":7,"entwistle23":[5,7],"env":[0,1],"envelop":1,"environ":1,"eof":1,"ep":0,"eq_allow_early_stop":[0,4],"equal":[0,3],"equat":[0,7],"equilibr":[1,3,4,8],"equilibrium":[0,1],"equival":1,"equivari":1,"erdman":7,"err":4,"err_dqmc":4,"err_ph":4,"error":[0,1,3,4,6,7,8],"errorbar":4,"estim":[3,4,8],"et":[0,4],"etc":[0,1],"euclidean":0,"ev_to_hartre":0,"ev_to_kcal_mol":0,"eval":1,"eval_dir":4,"evalu":[1,4,5],"evaluate_finite_difference_forc":0,"evaluate_forc":0,"evaluate_hf_force_ac_zb":0,"evaluate_hf_force_ac_zv":0,"evaluate_hf_force_ac_zvq":0,"evaluate_hf_force_ac_zvqzb":0,"evaluate_hf_force_ac_zvzb":0,"evaluate_hf_force_ac_zvzbq":0,"evaluate_hf_force_bar":0,"evaluation_0":0,"evaluation_1":0,"evaluation_local_energi":3,"even":0,"event":[1,8],"everi":[0,1,8],"evolv":0,"ewm":[0,3],"ewmstat":0,"exact":[0,1,4],"exampl":[0,1,3,5,8],"except":4,"exchange_step_prob":0,"excit":[0,4,5,7],"excitation_energi":0,"excitet":5,"exclud":0,"exclude_width":0,"exclus":0,"execut":[2,5,6],"exemplarili":3,"exemplifi":[1,8],"exist":0,"exp":0,"expand":0,"expect":[0,3,8],"experi":[1,2,3,4,5],"experiment":1,"explain":4,"explan":1,"explicit":[1,6,8],"explor":[0,3],"exponenti":[3,8],"exponentialenvelop":[0,1],"expos":[0,3,5,8],"express":0,"extens":[0,1],"extern":0,"extra":[0,1,2,4],"extract":[0,3],"extrapol":1,"f":[0,3,4,6,7,8],"facba19":3,"face":0,"facilit":0,"fact":4,"factor":[0,7],"factori":[0,1,8],"fals":[0,1,3,4,8],"far":[0,8],"fast":[0,4],"faster":4,"fastest":4,"favour":1,"fe":[0,1,4],"feasibl":2,"featur":[1,8],"featurewis":0,"featurewise_shar":0,"fed":0,"feed":0,"ferminet":[0,1],"feynman":0,"field":0,"fig":[3,4],"figsiz":[3,4],"figur":[3,4],"file":[0,1,3,4,6,8],"filenam":0,"filippi":7,"final":[0,3,5,8],"fine":0,"finish":0,"finit":0,"finitedifferenceforcemonitor":0,"first":[0,1,3,4,5,8],"fit":[0,4],"fix":[0,4,5],"fix_spin":0,"fixed_pi":0,"flat":0,"flatten":[0,3],"flavour":4,"flegal":4,"flip":0,"float":[0,4],"floor":0,"fmt":4,"fn":0,"fn_elec_warp":0,"fock":[0,8],"fold":[0,4],"fold_in":3,"folder":[1,3,4],"follow":[0,1,4,6,8],"folx":[0,1,6],"footprint":1,"forc":7,"fori_loop":0,"form":[0,1],"formal":0,"format":[0,4,6],"former":1,"formula":0,"forward":[0,1,6,7],"foulk":7,"found":[0,1,3,4,5,6,8],"four":[0,4],"fourth":4,"frac":[0,4],"frac1n":0,"framework":[0,1,6,7],"free":7,"freedom":0,"freez":0,"frequenc":0,"friend":0,"from_cartesian":0,"from_fil":[0,1],"from_nam":[0,3,4,8],"from_pyscf":0,"from_simplified_config":[0,1],"fu":[4,7],"fu26":[0,1,7,8],"fujimaru":7,"full":[0,5],"full_determin":[0,1],"fulli":[0,1,2,4,8],"function":[1,4,5,6,7],"functool":[3,8],"furthermor":[1,3,5,8],"g":[0,1,4,7],"gap":0,"gate":0,"gather":0,"gather_electron":0,"gather_electron_axi":0,"gather_electrons_on_one_devic":0,"gaussian":[0,1,4],"gaussian_kd":4,"gaussian_type_ecp":[0,4],"gaussianedgefeatur":0,"gaussiantypeecp":[0,4],"gca":3,"geforc":[3,4],"general":[0,1,4],"generalcoordinatetransform":0,"generat":[0,1,4,7,8],"gentl":3,"geom":[0,1],"geometr":[0,1,5],"geometri":[5,7],"gerard":7,"gerard22":[1,7],"get":[0,3,4,8],"get_density_slic":4,"get_legend_handles_label":3,"ghost":0,"ghost_coord":0,"git":6,"github":6,"give":[1,3,6],"given":[0,1,4],"glehn":7,"glehn23":[0,1,7],"global":0,"glu":0,"gnn":1,"gnn_factori":[0,1],"gnns":0,"go":[0,1],"gold":7,"good":[1,6],"googleapi":6,"gpu":[1,3,6],"gpu_nam":1,"gpus":[0,3],"grad":0,"grad_norm":0,"gradient":0,"gradient_mask":0,"gradienttransform":0,"graph":[1,5],"graphedgebuild":0,"graphupd":0,"gray":3,"greatest":8,"grid":[3,4],"groh":7,"gross":7,"ground":[2,4],"ground_state_lih_evaluate_workdir":3,"ground_state_lih_workdir":3,"group":[0,3],"grow":4,"gto":[0,4],"gtobasi":0,"guard":0,"guess":[0,8],"guid":6,"guidelin":6,"h":[0,1,3,4,7,8],"h5":[0,1,3,4,8],"h5_logger":[3,4],"h5_logger_constructor":[0,4],"h5logger":0,"h5ls":3,"h5pi":[4,6,8],"h_factori":[0,1],"ha":[3,4],"haiku":[1,5,6,8],"half":0,"hamil":[0,1,3,4,8],"hamiltonian":[4,5],"hand":4,"handl":[0,3,6,8],"hard":0,"hardwar":4,"hartre":[0,4,8],"hartree_to_ev":0,"hartree_to_kcal_mol":0,"hasn":0,"hast":[0,8],"hat":0,"hdf5":[0,1,6,8],"head":0,"header":4,"heavier":[4,7,8],"hellmann":0,"help":[0,1,4,6],"helper":0,"henc":0,"hermann":7,"hermannnc20":[0,7],"hessian":0,"hf":[0,3],"hidden_lay":[0,1],"high":[0,1,6,8],"high_scal":0,"higher":[0,1,4,6],"hist":3,"hist2d":3,"histogram":3,"hk":0,"hkext":[0,1],"hold":[0,1,8],"hongo":7,"hook":6,"host":0,"hour":1,"howev":[3,6,8],"hspace":3,"html":6,"http":8,"https":6,"hybrid":0,"hydra":[0,1,3,4,6,8],"hydrogen":4,"hyperparamet":[0,8],"i0":0,"i1":0,"i2":0,"i3":0,"ichibha":[4,7],"ichibha23":[0,1,7,8],"iclr":7,"icosahedron":0,"ideal":4,"ident":0,"idlenucleisampl":0,"idx":0,"idxs_at":0,"idxs_set":0,"ie":4,"ie_a":4,"ie_cc":4,"ie_qmc":4,"ignor":0,"iii":7,"ij":[0,4],"ilay":0,"ill":0,"illustr":4,"immedi":[1,4],"impact":0,"implement":[0,1,4,5,6],"impli":0,"import":[0,3,4,8],"improv":[1,4,7],"in_ax":3,"includ":[0,1,6],"incompat":0,"increas":[0,1,4,8],"independ":[0,1,4],"index":[0,6],"indic":[0,1,4],"indistinguish":0,"indiv_mlp":0,"indiv_mlp_factori":0,"indiv_mlp_residu":0,"individu":[0,1,8],"inf":[0,3],"infer":0,"info":[1,3,4],"inform":[0,1,7,8],"infrastructur":0,"init":[0,1,3,8],"init_ewm":0,"init_multi_mol_multi_state_ewm":0,"init_step":0,"init_to_on":[0,1],"init_valu":0,"initi":[4,8],"initialize_config_dir":8,"initialize_sampl":[0,8],"initialize_sampler_st":0,"initio":[1,7],"inp":0,"input":0,"insert":0,"insid":[0,8],"inspect":4,"instabl":0,"instal":[2,5,8],"instanc":[0,8],"instanti":[0,1],"instantiate_ansatz":[0,8],"instantiate_predefined_ansatz":[0,3],"instantiate_wf_from_checkpoint":0,"instead":[0,1,4,8],"int":[0,3,4],"integ":0,"integr":0,"intellig":7,"interact":[0,1,3],"interatom":0,"interest":[1,3],"interfac":[0,3,5,6,8],"intermedi":1,"internal":[0,1,4],"internal_coordin":0,"internat":7,"interparticl":0,"interpol":1,"interval":0,"introduc":[0,3,4,5],"introduct":[1,5],"invers":[0,1],"inverseschedul":0,"invert":0,"invertiblecoordinatetransform":0,"investig":0,"invok":0,"involv":0,"io":6,"ion":[4,7],"ioniz":2,"ipykernel":2,"irrelev":3,"is_last_lay":0,"isinst":4,"isotrop":[0,1],"issu":[0,4,6,8],"item":4,"iter":[0,1,3,8],"iteration_axi":0,"i\u03b1":0,"i\u03b1\u03b2":0,"i\u03b2":0,"j":[0,4,7],"jacobian":0,"jastrow":[0,1],"jastrow_factori":[0,1],"jax":[0,1,3,4,5,6],"jax_cuda_releas":6,"ji":0,"jiang":7,"jit":[0,3],"jnp":[0,3,4],"job":[0,1],"join":8,"joint":1,"journal":7,"just":[0,4,6],"jvp":0,"k":[0,3,4,7],"kcal":[0,4],"kcal_mol_to_ev":0,"kcal_mol_to_hartre":0,"kde":4,"keep":[0,4],"keep_sampler_st":0,"kept":0,"kept_sample_ratio":0,"kernel":[2,4],"key":[0,3,5,8],"key_siz":0,"keyarray":0,"keys_whitelist":[0,4],"keysviewhdf5":8,"keyword":0,"kfac":[0,1,6,8],"kfac_jax":0,"kfacext":0,"kfacoptim":0,"kin":0,"kinet":[0,3,4],"kinetic_term":0,"known":0,"krogel":7,"kroneck":7,"kwarg":0,"l":[0,3,7],"l_":0,"lab":4,"label":[3,4],"labelbottom":3,"lack":0,"lambda":1,"langevin":0,"langevinsampl":0,"langl":[0,4],"laplacian":[1,6,7],"laplacian_factori":0,"laplacianfactori":0,"lapnet":[0,1],"larg":[0,1,8],"larger":[0,4,8],"largest":0,"last":[0,3,4],"last_checkpoint_iter":0,"last_linear":[0,1],"later":0,"latest":6,"latter":[0,1],"launch":[1,8],"lax":0,"layer":[0,1],"layer_factori":[0,1],"layer_norm_befor":0,"layout":0,"lead":[0,1],"leaf":0,"learn":[0,1,5,7],"learning_r":0,"least":[0,1,8],"leav":[0,4],"left":[0,3,4,8],"legend":[3,4],"len":[0,1,4],"length":[0,1,3,8],"length_angstrom":0,"length_bohr":0,"less":4,"let":4,"level":[0,3,5,8],"li":[0,1,3,7],"li24":[0,1,7],"librari":[0,6],"lie":[0,1],"lifecycl":0,"lih":[1,2,8],"lih_eq":1,"lih_ref":3,"lih_stretch":1,"lih_zmat":1,"like":0,"limit":[0,8],"line":[0,3,4,5,6,8],"line_templ":0,"line_xyz":4,"linear":[0,1],"linestyl":[3,4],"linspac":[3,4],"list":[0,1,3,4],"liu":7,"lk":0,"ll":[0,4],"lm":0,"load":[0,1,3,4,8],"load_dqmc":4,"load_paramet":[0,3],"loc":[0,3,4],"local":[0,1,3,4,6,7,8],"local_energi":[0,3,4,8],"local_energies_mask":0,"local_energy_batch_s":0,"local_potenti":[0,4],"local_slic":0,"localhost":8,"locat":1,"log":[1,3,4,5],"log_psi":3,"log_psi_tang":0,"log_rescal":0,"log_sampled_energi":3,"log_sampled_iter":3,"logarithm":0,"logdir":[4,8],"lognorm":3,"logspac":3,"long":[0,4],"longer":0,"look":3,"loop":[4,8],"loss":[5,6],"loss_and_grad_fn":0,"loss_function_factori":[0,1],"lossandgradfunct":0,"lossfunct":0,"lossfunctionfactori":0,"low":[0,1,3,5],"low_scal":0,"lower":[0,3,4],"lowest":[1,8],"ls":3,"lt":[3,4],"lw":[3,4],"m":[0,2,6,7],"machin":7,"machineri":0,"mad":0,"maezono":7,"magnet":1,"magnitud":[0,4],"main":1,"major":3,"make":[0,4,6],"manag":6,"mani":[0,1,7],"manual":1,"map":[0,3],"mark":0,"marker":3,"markov":[0,1],"marquetand":7,"marten":7,"martens15":[0,7],"mask":0,"mask_self":0,"match":[0,1,3,6],"mathbf":[0,4],"mathrm":4,"matplotlib":[3,4],"matrix":[0,1],"matthew":7,"max":[0,3,8],"max_ag":0,"max_alpha":0,"max_eq_step":[0,4],"max_queu":0,"max_restart":0,"max_sampl":4,"maximum":0,"may":[0,1,4,6,8],"mc":0,"mc_util":[0,3],"mcmc":[0,3,4],"mean":[0,1,3,4,8],"mean_kwarg":0,"mean_log_psi":0,"meant":0,"measur":[0,1,6],"median":0,"median_cent":0,"median_clip_and_mask":0,"median_log_squeeze_and_mask":0,"melton":7,"memori":1,"mention":1,"mere":0,"merg":0,"merge_key":[0,1],"merge_st":0,"messag":[0,1],"met":0,"metadata":0,"metal":7,"method":[0,3,4,5,6,7,8],"methodolog":[5,8],"metric":0,"metric_logg":[3,4],"metric_logger_constructor":0,"metriclogg":0,"metropoli":[0,8],"metropolis_sampl":[3,8],"metropolissampl":[0,3,8],"mezera":7,"mfc":4,"mha":[3,4],"might":[0,4],"min":[0,3,8],"min_gap_scale_factor":0,"minut":1,"mirror":0,"miss":0,"misspel":6,"mita":7,"mix":[0,8],"mkdir":[1,6],"mlp":[0,1],"mlp_factori":0,"mlp_residu":0,"mlps":0,"mn":[0,1,4],"mo_coeff":0,"mode":[0,1,6],"model":[0,3,4,6],"model_s":0,"modifi":4,"modul":[0,8],"mol":[0,1,3,4,8],"mol_0":3,"mol_batch_s":0,"mol_idx":[0,3,4],"mol_nam":4,"molecul":[1,3,4,5],"molecular":[0,1,5,7],"moleculargraphedgebuild":0,"molecularhamiltonian":[0,3,4,8],"molecule_batch_s":[0,1],"molecule_idx_sampl":0,"moleculeidxsampl":0,"mols_dir":1,"moment":0,"momentum":4,"monitor":[6,8],"mont":[1,5,7,8],"month":1,"moreov":0,"move":[1,3,4,8],"mse":3,"much":[1,4,7],"mult":[0,1],"mult_act":1,"multi":5,"multi_device_stat":0,"multi_head":0,"multielectronicstatesampl":0,"multiheadattent":0,"multilay":0,"multinucleargeometrysampl":0,"multipl":[0,5,8],"multipli":0,"multirun":1,"must":[0,1,6],"mutablemap":0,"myproject":6,"n":[0,3,4,8],"n_":[0,4],"n_active_electron":4,"n_atom":0,"n_atom_typ":0,"n_backflow":0,"n_block":0,"n_coordin":0,"n_determin":[0,1],"n_devic":0,"n_down":[0,3,4],"n_elec_typ":0,"n_electron":[0,4],"n_envelope_per_nucleus":0,"n_gaussian":0,"n_interact":[0,1],"n_iter":0,"n_iter_per_molecul":0,"n_mol":[0,4],"n_molecul":0,"n_nuc":0,"n_orb_down":0,"n_orb_up":0,"n_orbit":0,"n_state":[0,4],"n_step":4,"n_up":[0,3,4],"n_walker":4,"n_wfs":0,"naiv":0,"name":[0,1,2,4,6,8],"nan":[0,8],"nanerror":0,"nat":7,"natur":[0,7],"ncol":3,"ndarray":0,"ne":[0,1],"nearest":[0,1],"necessari":[0,1],"need":[0,1,7],"negat":0,"neglig":0,"neighbor":0,"nelec":4,"neon":4,"nest":0,"network":[1,5,6,7,8],"neural":[1,5,6,7,8],"neuralnetworkwavefunct":[0,1],"neutral":4,"never":1,"nevertheless":4,"new":[0,1,4,7],"newest":0,"next":[0,3,8],"ni":[0,1,4],"nikaido":7,"nl":0,"nn":0,"nn_elec_warp":[0,1],"nn_wave_funct":1,"no_elec_warp":0,"no_scal":0,"node":[0,4],"node_data":0,"node_edge_map":0,"node_typ":[0,1],"nodeattentionelectronupdatefeatur":0,"nodeedgemap":0,"nodesumelectronupdatefeatur":[0,1],"nois":[0,1],"noise_fn":0,"noisi":[0,3,4],"nolbm_sem":4,"non":[0,4],"none":[0,3,4,8],"nonloc":[0,4],"nonloc_potenti":0,"nonoverlap":4,"nooptim":0,"norm":3,"normal":[0,1],"not_last":0,"note":[0,1,3,4,6,8],"notebook":[2,3],"notic":4,"now":[1,3,4,6,8],"no\u00e9":7,"np":[3,4],"ns_valenc":[0,3,4],"nuc":[0,3],"nuc_coord":0,"nuc_sampl":[0,1],"nuclear":[1,5,8],"nuclear_charg":0,"nuclear_coordin":0,"nuclear_gnn_head":0,"nuclearcoulombpotenti":0,"nuclearcuspasymptot":0,"nucleargnnhead":0,"nuclearpositionmonitor":0,"nuclei":[3,8],"nuclei_embed":[0,1],"nuclei_sampl":[0,1],"nucleiembed":0,"nucleisampl":0,"nucleus":[0,1,3,4,8],"nucleus_residu":[0,1],"null":[0,1],"num":0,"num_head":0,"number":[0,1,3,4,8],"numer":[0,4,6],"numpi":[0,1,3,4,6],"nvidia":[3,4],"nwchem":4,"o":[3,4],"object":[0,5,6,8],"observ":[1,5,7,8],"observable_fn":0,"observable_monitor":[0,4,8],"observablemonitor":0,"obtain":[0,1,3,6,8],"occup":4,"occur":6,"offici":6,"offset":[0,1],"often":[0,1],"omit":[0,4],"omni":1,"omni_factori":[0,1],"omninet":[0,1],"onc":0,"one":[0,1,2,3,4,8],"one_particle_paramet":0,"onli":[0,1,3,4,8],"oom":0,"open":[0,7],"oper":[0,4],"operatornam":0,"opposit":0,"oppositespinexchangesampl":0,"opt":[0,1,8],"opt_stat":0,"optax":[0,1,6],"optax_opt":0,"optaxoptim":0,"optim":[3,5,6,7],"optimis":1,"optimizerfactori":0,"option":[0,1,8],"optstat":0,"orbit":[0,4],"order":[0,1,4,6,8],"orient":[1,6],"origin":[0,3,4],"os":8,"oscillator_strength":0,"oscillatorstrengthmonitor":0,"others":0,"otherwis":0,"otter":3,"out_dim":0,"outer":0,"outermost":0,"outlier":0,"output":[0,1,2,4,8],"outsid":0,"overal":1,"overhead":0,"overlap":4,"overlapgradientscalefactori":0,"overrid":[0,1],"overwrit":1,"overwritten":1,"oxygen":[4,8],"p":[0,1,4,7,8],"p_":0,"packag":[0,1,4,5,6],"page":[1,2],"pair":0,"panda":3,"paper":[5,8],"parallel":[0,1],"parallelis":1,"param":[0,3],"param_norm":0,"paramet":[0,3,4,8],"parametr":0,"parametrizedwavefunct":0,"parent":0,"parrot":4,"pars":0,"part":[0,1],"partial":[0,3,8],"particl":0,"particular":[1,4],"pass":[0,8],"past":0,"path":[0,1,3,4,8],"pathlib":[3,4],"paulinet":0,"pay":4,"pd":3,"peak":4,"penalis":1,"penalti":[5,7],"pep":6,"pep8":6,"per":[0,1,3,4],"per_orbital_expon":[0,1],"per_shel":[0,1],"perceptron":0,"perfect":4,"perform":[0,1,6,8],"period":[0,8],"permut":0,"permutationnucleisampl":0,"pexp_normalize_mean":0,"pfau":7,"pfauprr20":[0,1,7],"ph":[0,1,8],"ph_data":4,"ph_eval":4,"phcc":0,"phcustom":4,"phhf":0,"phrase":0,"phs":[0,4],"phys":7,"phys_conf":[0,3,4],"phys_conf_from_checkpoint":0,"physic":[0,4,7,8],"physicalconfigur":[0,3,4],"pi":0,"pick":[0,1,4],"pip":[2,6],"pjitfunct":0,"place":[0,3,8],"plain":[0,1],"plane":[0,3],"play":4,"pleas":6,"plot":[3,4],"plt":[3,4],"pm":0,"pmap":0,"pmap_all_gath":0,"pmap_axis_nam":0,"pmap_pmean":0,"pmax":0,"pmean":0,"pmin":0,"pmlr":7,"point":[1,3,4],"pool":[0,3],"poor":4,"popul":0,"popular":6,"posit":[0,1,3,4,8],"positional_embed":[0,1],"possibl":[0,1,3],"postprocess":[2,3,4,5],"potenti":[1,4,5,7],"power":[0,1],"practic":[1,6],"practition":1,"pre":6,"preced":0,"predefin":[0,1,8],"predict":0,"prefix":[0,1],"presenc":0,"present":[0,8],"preserv":0,"press":8,"pretrain":[1,3,5,6,8],"pretrain_kwarg":[0,1,4],"pretrain_step":[0,1,3,4,8],"previous":[0,1,3],"price":4,"primit":0,"principl":[0,3,7],"print":[3,4,8],"prng":0,"prngkey":3,"probabl":[0,3,8],"problem":4,"problemat":4,"process":[1,3,4,7],"produc":[0,4,8],"product":0,"program":[5,6],"progress":[3,4,6,8],"project":[0,4,6],"project_to_embedding_dim":[0,1],"projector":4,"propag":[0,6],"proper":0,"properti":[4,7],"proport":[0,1],"propos":0,"protocol":0,"provid":[0,1,6,8],"proxi":8,"pseudiz":4,"pseudo":[4,8],"pseudo_hamiltonian":[0,4],"pseudohamiltonian":[0,1,4],"pseudopotenti":[0,2,7],"psi":[0,3,8],"psi_":4,"psi_i":0,"psi_j":0,"psi_ratio":0,"psi_ratio_clip_and_mask":0,"psiform":[0,1,3],"psiformercusp":0,"psiratiomonitor":0,"pt":[0,1,3,8],"pure":6,"purpos":1,"pv5z":4,"py":6,"pydocstyl":6,"pyplot":[3,4],"pyproject":6,"pyright":6,"pyscf":[1,3,4,6,8],"pyscf_chkpt":[0,1,3],"pyscf_from_chkfil":0,"pyscf_from_hamil":0,"pyscf_kwarg":0,"pyscfext":[0,3],"pytest":6,"python":2,"python3":6,"pytre":0,"q":0,"q_q":0,"qc_forward_laplacian":1,"qmc":[0,4],"qmcpack":4,"qquad":4,"quadratur":[0,4],"quantil":0,"quantiti":[0,8],"quantiz":4,"quantum":[0,1,6,7],"quartet":1,"quasi":0,"queri":0,"quit":8,"r":[0,3,4,7],"r_":0,"r_cut":0,"r_i":0,"radial":0,"radiallyuniformdistributionfactori":0,"radian":0,"radius":0,"rais":0,"random":[0,3],"random_electron_config":3,"rang":[0,1,3,4],"rangl":[0,4],"rare":0,"rate":0,"rather":0,"ratio":0,"ratio_gradient_mask":0,"ratios_mask":0,"ravel":4,"raw":0,"raw_result":0,"re":[0,1],"read":[4,8],"read_and_convert_result":0,"read_and_reshape_result":0,"read_average_iteration_tim":0,"read_molecul":0,"read_molecule_dataset":0,"read_workdir":[0,3,4],"reader":0,"readi":0,"rearrang":0,"reason":4,"reboredo":7,"receiv":0,"recent":0,"recip":0,"recommend":[1,4,6,8],"recomput":0,"reconstruct":0,"recov":[0,1],"recoverd":1,"red":3,"reduc":[0,1,8],"reduct":0,"redund":0,"redundantinternalcoordinatetransform":0,"ref":4,"ref_energi":4,"refer":[0,1,3,4,8],"reflect":0,"regardless":0,"regim":1,"region":0,"regist":2,"regress":6,"regular":0,"reinstanti":0,"reject":0,"rel_a":4,"rel_dqmc":4,"rel_ph":4,"rel_sem":4,"relat":[0,1,3,4,6],"relativist":0,"releas":6,"relev":[0,1],"reli":1,"remain":[0,1,3],"remov":[3,4],"ren":7,"repeat":[0,3],"replac":[0,4,8],"replic":0,"replicate_on_devic":0,"report":[0,4],"repositori":6,"repres":[0,8],"represent":[0,7],"reproduc":[1,4],"repuls":0,"request":[0,1,6,8],"requir":[0,1,4,8],"requires_energi":0,"rerun":4,"resampl":[1,5],"rescal":0,"research":7,"reshap":[0,3,4],"residu":0,"residualconnect":[0,1],"residualelectronupdatefeatur":[0,1],"resiz":0,"resolv":0,"respect":[0,1,8],"respons":0,"rest":4,"restart":[0,1],"restdir":[0,1,3,4],"restor":0,"restrict":0,"result":[0,1,2,3,4,6,8],"result_path":4,"resumpt":0,"retain":[1,3],"retri":0,"retriev":[0,3],"return":[0,3,4,8],"return_mo":0,"rev":7,"reverse_forward_laplacian":0,"rewind":0,"rf":4,"rho":4,"right":[0,3,4],"rightarrow":4,"rigor":8,"ring":0,"rng":0,"rng_init":3,"rng_iter":0,"rng_sampl":3,"robust":0,"root":0,"rotat":[0,1,4],"rough":[0,8],"rout":0,"row":[0,4],"rs":[0,4],"rtx":[3,4],"ruff":6,"rule":0,"run":[0,1,2,3,4,5,6,8],"runtim":6,"r\u1d62":3,"s":[0,1,3,4,7,8],"s0009":3,"same_scal":[0,1],"sampl":[5,8],"sample_from_shel":0,"sample_initi":[0,3,8],"sample_s":1,"sample_wf":3,"sampler":[1,3,4,5],"sampler_factori":[0,1,8],"sampler_st":3,"samplerfactori":0,"samplerst":0,"samplewis":0,"sampling_error":0,"satisfi":0,"satur":0,"save":[0,1,2,8],"save_sampl":[0,8],"sc":1,"scalar":[0,4],"scale":[0,1,3,7],"scale_by_energy_gap":0,"scale_by_energy_std":0,"scale_by_max_gap_std":0,"scale_factori":0,"scale_overlap_bi":0,"scatter":[0,3,4],"scatter_electrons_to_devic":0,"scenario":3,"scf":[0,4],"scf_kwarg":[1,4],"schaetzle23":[0,5,7,8],"schaetzle25":[1,5,7],"scheme":0,"scherbela":7,"schr\u00f6dinger":[0,7],"sch\u00e4tzle":7,"scienc":7,"scipi":4,"scope":0,"scratch":[1,8],"seamless":0,"second":[0,1,3,4,6],"section":[5,8],"sector":4,"see":[0,1,4,5,6,8],"seed":[0,1,8],"select":[0,1],"select_one_devic":0,"self":[0,1,7],"self_interact":[0,1],"sem":4,"sem_ev":4,"semi":0,"semiloc":4,"send":0,"sender":0,"sensibl":1,"separ":[0,4,6],"sequenc":0,"seri":3,"serv":8,"server":8,"set":[1,3,4,8],"set_aspect":3,"set_titl":4,"set_xlabel":[3,4],"set_xlim":4,"set_xtick":4,"set_xticklabel":4,"set_ylabel":[3,4],"set_ylim":[3,4],"set_yscal":4,"setup":[1,6],"sever":[1,8],"shape":[0,1,3,4],"shard":0,"share":0,"sharex":3,"sharp":4,"shell":[0,6,8],"shellbaseddistribut":[0,3,8],"shift":0,"short":1,"shorthand":8,"show":[3,4,8],"shown":8,"shuffl":0,"shulenburg":7,"side":0,"sigma_":4,"sigmoid":0,"sign":[0,3],"sign_psi":3,"signal":0,"signatur":0,"signific":[0,1,4],"silent":0,"sim":0,"similar":1,"simpl":[0,1,4],"simpler":4,"simplest":[1,3],"simpli":4,"simplifi":0,"simplifiednucleusdependentenvelop":0,"simul":[0,1,3,5,7],"simulationg":5,"simultan":8,"sinc":[0,1,2,3,4,8],"singl":[0,1,3,4,5],"single_device_data":0,"single_device_stat":0,"singlegaussiandistribut":0,"singlet":1,"six":4,"size":[0,1,3,4],"slice":0,"slight":4,"slow":0,"slowdown":0,"slurm":1,"small":[0,4],"smaller":[0,1,8],"smpl_state":0,"soft":0,"softplus":0,"softplus_zeta":[0,1],"softwar":[0,5,7,8],"solut":[0,4,7],"solv":1,"sometim":8,"soon":0,"sort":0,"sort_states_bi":0,"sourc":[0,6,7],"space":[0,1,8],"span":[0,3],"spars":0,"sparse_attent":0,"sparsederivativenodeattentionelectronupdatefeatur":0,"sparsemultiheadattent":0,"spatial":0,"specif":[0,4,6],"specifi":[0,1,4,8],"speed":[0,1],"speedup":8,"spencer":7,"spin":[4,8],"spin_contribut":0,"spin_contriut":0,"spin_penalti":[0,1],"spin_penalty_st":0,"spin_penalty_typ":0,"spin_raising_contribut":0,"spin_raising_tang":0,"spin_restrict":[0,1],"spinmonitor":[0,8],"split":[0,3],"split_on_devic":0,"split_rng_key_to_devic":0,"spread":[0,4],"sqerr":0,"sqrt":[0,4],"squar":[0,4,8],"squeez":[0,3,4,8],"src":[0,1,4,8],"ssp":0,"stabil":[0,4],"stabl":0,"stack":[0,3],"stage":0,"stale":1,"standard":[0,4,6,7],"start":[0,3,4,5,8],"stat":[0,3,4],"state":[2,4,5,7],"state_4s0_3d2":4,"state_4s0_3d2_ev":4,"state_4s0_3d2_eval_rerun":4,"state_4s0_3d3":4,"state_4s0_3d3_ev":4,"state_4s0_3d4":4,"state_4s0_3d4_ev":4,"state_4s0_3d5":4,"state_4s0_3d5_ev":4,"state_4s1_3d5":4,"state_4s1_3d5_ev":4,"state_avg":0,"static":[0,6],"stationari":4,"statist":[3,4,8],"stay":[0,6],"std":[0,3,8],"stddev":4,"step":[0,1,3,4,8],"step_mean":4,"step_siz":0,"step_tim":4,"still":[0,4],"stochasticzmatrix":0,"stochasticzmatrixtempl":[0,1],"stop":0,"storag":6,"store":[0,1,4],"str":0,"stream":0,"stretch":1,"string":[0,1,8],"strong":7,"structur":[0,5],"style":[0,4,6],"sub_idx":0,"subclass":0,"subdir":0,"subdirectori":0,"subhead":4,"submodul":[0,3,8],"subnet_factori":[0,1],"subnet_factory_by_lbl":[0,1],"subnet_typ":0,"subnetwork":0,"subplot":[3,4],"subplots_adjust":3,"subsequ":[0,1],"subset":[0,1,4],"subsetcoordinatetransform":0,"substanti":1,"substr":0,"subsystem":0,"subtract":0,"sudden":0,"suggest":4,"suit":[0,4,7],"suitabl":1,"sum":[0,3,4],"sum_":[0,4],"sum_first":[0,1],"sumpool":0,"supervis":4,"suppli":0,"support":[0,1,4,6,8],"sure":[0,6],"surfac":[1,7],"surpris":0,"swap":0,"swmr":[0,4],"symbol":4,"symmetr":[0,3],"symmetri":0,"symmetrize_overlap_with_clipped_geometric_mean":0,"syntax":1,"system":[0,1,4,6,7,8],"szabo24":[1,5,7,8],"szabo26":[1,5,7],"szab\u00f3":7,"t":[0,4,7],"tabl":4,"tabul":4,"tailor":0,"take":[0,3,4,8],"taken":0,"tangent":0,"tanh":1,"target":[0,4,8],"target_accept":0,"task":[0,3,4,8],"tau":[0,3,4],"tau_and_vari":4,"technic":5,"templat":[0,1],"tend":8,"tensor":0,"tensorboard":[0,1,4,6,8],"tensorboardmetriclogg":0,"tensorboardx":6,"tensorflow":8,"term":[0,4],"termin":8,"test":[1,4,6],"testig":6,"text":0,"texttt":0,"tfevent":1,"th":0,"thank":4,"theori":7,"therefor":[0,1,8],"theta":4,"thin":1,"third":[0,4],"though":3,"thought":[0,1],"three":[0,4],"threshold":0,"thrice":0,"throughout":[0,1,8],"thus":8,"tick_param":3,"tight_layout":4,"tiihonen":7,"tiihonen21":[0,7],"tild":0,"tile":0,"time":[0,1,6,8],"tio":8,"titanium":8,"titl":4,"to_cartesian":0,"togeth":[0,1,3],"tol":0,"toml":6,"tool":6,"top":[0,3],"total":[0,1,4,8],"toward":[0,7],"tpu":6,"tqdm":6,"track":0,"train":[2,4,5,6,8],"train_from_checkpoint":0,"train_from_factori":0,"train_stat":[0,8],"train_step":3,"train_transfer":1,"trainabl":0,"trainable_alpha":[0,1],"training_0":0,"training_1":0,"training_energi":3,"trainingblowup":0,"trainingcrash":0,"trainstat":0,"trajectori":[0,1,4],"transfer":[0,5,7],"transferabel":5,"transform":[1,8],"transit":[0,7],"transition_dipole_mo":0,"transpos":0,"transpsiform":[0,1],"treat":[0,8],"treatment":4,"tri":4,"trial":5,"triangl":0,"trim":4,"triplet":1,"trivial":4,"true":[0,1,3,4,8],"tupl":0,"turn":[0,8],"tutori":[0,1,5],"twice":0,"two":[0,1,3,4,8],"two_particle_residu":[0,1],"two_particle_stream_dim":[0,1],"type":[1,3,4,5,6,8],"typic":[0,1,4],"u":[0,6],"ul":4,"unaffect":8,"uncertainti":6,"unchang":0,"unconstrain":0,"underestim":4,"underflow":0,"underlying":0,"unexpect":0,"unfortun":4,"uniform":[0,1],"uniformdistributionfactori":0,"uniniti":0,"uninstanti":0,"uniqu":3,"unit":[1,4,8],"unlik":0,"unluckili":4,"unpair":4,"unphys":1,"unus":0,"up_logits_fn":0,"updat":[1,6],"update_edges_fn":0,"update_featur":[0,1],"update_nodes_fn":0,"update_norm":0,"update_nuc_period":[0,1],"update_rul":[0,1],"updatefeatur":0,"upgrad":6,"upper":[0,3],"url":8,"us":4,"usag":5,"use":[0,1,3,4,6,7,8],"use_attentive_stream":0,"use_spin":[0,1],"usecas":[0,1],"user":[0,1,2,6],"usual":0,"util":[0,1,8],"v":[0,4],"v_":[0,4],"v_el":3,"v_loc":3,"v_loc_bfd":4,"v_loc_ecp":4,"v_loc_ph":4,"valenc":[0,4],"valid":[0,6],"valu":[0,1,3,4,8],"value_and_grad":0,"value_and_grad_func":0,"value_s":0,"var":[0,4],"variabl":[1,4],"varianc":[0,7,8],"variat":[0,1,5,7,8],"varieti":0,"various":[0,1,4],"vector":0,"venv":6,"verbos":0,"veri":[1,4,8],"version":[0,1,3,4],"version_bas":8,"vertex":0,"via":[0,2,4,5,8],"viridi":3,"visit":6,"visual":4,"vmap":[0,3,4],"volt":0,"von":7,"vs":4,"w":[0,7],"w_factori":[0,1],"w_for_n":0,"w_init":[0,1],"w_init_scal":0,"walk":[4,5],"walker":[0,1,3,4],"walker_axi":0,"wall":[0,4],"wang":7,"want":4,"warp":0,"warp_elec_fn":0,"water":1,"wave":[1,4,5,7],"wave_funct":3,"wavefunct":[0,1,8],"wavefunctionmonitor":0,"way":[0,1,3,4,8],"weak":0,"web":8,"weight":0,"well":[0,1,4,8],"wen":7,"wf":[0,1,3,4,8],"wfs":0,"whenev":[0,1],"wherea":4,"whether":0,"whi":4,"whitelist":0,"whose":0,"wide":0,"width":0,"will":[0,1,3,4,6,8],"window":0,"window_s":0,"wire":0,"with_bia":[0,1],"within":[0,1,3,8],"without":[0,1,8],"word":0,"work":[0,1,2,3,4,8],"workdir":[1,3,4,8],"workdir_ev":1,"workdir_transfer":1,"workdir_transferable_contin":1,"worth":0,"wrap":0,"wrapper":[0,1,8],"write":[0,8],"writer":0,"written":[0,3],"wrt":3,"x":[0,1,3,4,7],"x_":0,"x_i":0,"x_max":4,"x_walker_mean":4,"xla":6,"xlabel":[3,4],"xlim":[3,4],"xml":4,"xscale":3,"y":[1,3,7],"y_":0,"yaml":[0,1,4],"ye":7,"year":1,"yerr":4,"yield":[0,4],"ylabel":[3,4],"ylim":[3,4],"yscale":3,"z":[1,7],"z_":4,"z_eff":4,"z_matrix_templ":[0,1],"zb":0,"zero":[0,1,3,4,7],"zeroth":0,"zeta":0,"zip":3,"zmatrix":[0,1],"zmatrix_constructor":0,"zmatrix_templ":0,"zmatrixcoordinatetransform":0,"zmatrixsampl":[0,1],"zn":[0,1,4,8],"zv":0,"zvq":0,"zvzb":0,"zvzbq":0,"\u03b1":0,"\u03b1\u03b2":0,"\u03b4":[0,3],"\u03c1":3,"\u03c3_":0,"\u03c3\u1d62":3,"\u03c8":0},"titles":["API","Command-line interface","Examples","Ground state energy of LiH","Employing pseudopotentials and computing Cr ionization energies","Welcome to DeepQMC","Installation","References","Tutorial"],"titleterms":{"What":4,"across":1,"advanc":4,"alias":0,"ansatz":[0,1,8],"api":[0,5],"applic":0,"atom":4,"averag":0,"baselin":0,"basic":1,"calcul":4,"carlo":0,"checkpoint":0,"clip":0,"command":1,"comparison":4,"comput":4,"conclus":3,"convers":0,"coordin":0,"core":0,"correct":0,"cr":4,"creat":8,"cusp":0,"custom":[0,4],"data":0,"dataset":1,"deepqmc":[5,6],"defin":4,"densiti":3,"depend":6,"develop":6,"devic":0,"distribut":0,"doe":4,"dynam":1,"ecp":4,"effect":0,"effici":4,"electron":[0,3,4,8],"employ":4,"energi":[0,3,4,8],"entri":0,"envelop":0,"environ":6,"equilibr":0,"estim":0,"evalu":[0,3,8],"exampl":[2,4],"except":0,"excit":[1,8],"execut":[0,1],"exponenti":0,"featur":0,"fix":1,"forc":0,"function":[0,3,8],"geometri":[0,1],"gnn":0,"gpus":1,"graph":0,"ground":3,"guid":5,"haiku":0,"hamiltonian":[0,1,8],"hyperparamet":1,"initi":0,"instal":6,"instanti":8,"interfac":1,"investig":3,"ioniz":4,"laplacian":0,"lih":3,"like":4,"line":1,"log":[0,8],"look":4,"loss":0,"manual":3,"matric":0,"molecul":[0,8],"molecular":8,"monitor":0,"mont":0,"move":0,"multi":0,"multipl":1,"net":0,"network":0,"neural":0,"nuclear":0,"nuclei":0,"observ":0,"omni":0,"optim":[0,1,8],"option":6,"orthogon":1,"oscil":0,"overlap":0,"paramet":1,"penalti":1,"ph":4,"point":0,"postprocess":0,"potenti":0,"practic":4,"pretrain":[0,4],"properti":0,"pseudo":0,"pseudohamiltonain":1,"pseudopotenti":[1,4,8],"pyscf":0,"python":6,"read":0,"refer":[5,7],"sampl":[0,1,3,4],"sampler":[0,8],"save":4,"schedul":0,"sector":1,"select":4,"set":0,"share":1,"spin":[0,1],"state":[0,1,3,8],"statist":0,"stochast":0,"strength":0,"target":1,"task":1,"time":4,"train":[0,1,3],"transfer":1,"transform":0,"tutori":8,"type":0,"unit":0,"updat":0,"user":[4,5],"varianc":4,"version":6,"via":1,"virtual":6,"wave":[0,3,8],"welcom":5,"workdir":0,"z":0}})