Index

A

a_imag (qvartools.nqs.architectures.rbm.RBMQuantumState attribute) a_real (qvartools.nqs.architectures.rbm.RBMQuantumState attribute) accumulated_basis (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) adapt_to_system_size() (qvartools.pipeline_config.PipelineConfig method) alpha_blocks (qvartools.nqs.transformer.autoregressive.AutoregressiveTransformer attribute) alpha_head (qvartools.nqs.transformer.autoregressive.AutoregressiveTransformer attribute) alpha_scorer (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute)

amplitude_head (qvartools.nqs.architectures.complex_nqs.ComplexNQS attribute) (qvartools.nqs.architectures.dense.SignedDenseNQS attribute) amplitude_net (qvartools.nqs.architectures.dense.DenseNQS attribute) analyze_spectrum() (in module qvartools.diag.eigen.eigensolver) (in module qvartools.diag.eigen.eigenvalue) apply() (qvartools.hamiltonians.pauli_string.PauliString method) auto_time_step (qvartools.pipeline_config.PipelineConfig attribute) AutoregressiveTransformer (class in qvartools.nqs.transformer.autoregressive)

B

b_imag (qvartools.nqs.architectures.rbm.RBMQuantumState attribute) b_real (qvartools.nqs.architectures.rbm.RBMQuantumState attribute) batch_size (qvartools.diag.eigen.projected_hamiltonian.ProjectedHamiltonianConfig attribute) beta_blocks (qvartools.nqs.transformer.autoregressive.AutoregressiveTransformer attribute) beta_head (qvartools.nqs.transformer.autoregressive.AutoregressiveTransformer attribute)

beta_scorer (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute) bitpack_configs() (in module qvartools.diag.selection.excitation_rank) bitpacked_hamming() (in module qvartools.diag.selection.excitation_rank) bitstring_to_int() (in module qvartools.diag.selection.bitstring) build() (qvartools.diag.eigen.projected_hamiltonian.ProjectedHamiltonianBuilder method) build_sparse_hamiltonian() (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method)

C

calculate_cumulative_results() (in module qvartools.diag.selection.bitstring) CCSDSolver (class in qvartools.solvers.reference.ccsd) CIPSISolver (class in qvartools.solvers.subspace.cipsi) ClassicalKrylovDiagonalization (class in qvartools.krylov.basis.skqd) clear() (qvartools.flows.training.loss_functions.ConnectionCache method) clear_feature_cache() (qvartools.nqs.architectures.complex_nqs.ComplexNQS method) (qvartools.nqs.architectures.dense.SignedDenseNQS method) coefficient (qvartools.hamiltonians.pauli_string.PauliString attribute) compile_nqs() (in module qvartools.nqs) complex_output (qvartools.nqs.neural_state.NeuralQuantumState attribute) ComplexNQS (class in qvartools.nqs.architectures.complex_nqs) compute_basis_overlap() (in module qvartools.diag.selection.bitstring) compute_entropy_loss() (in module qvartools.flows.training.loss_functions) compute_excitation_rank() (in module qvartools.diag.selection.excitation_rank) compute_ground_state_energy() (in module qvartools.diag.eigen.eigensolver) (in module qvartools.diag.eigen.eigenvalue) compute_hamming_distance() (in module qvartools.diag.selection.excitation_rank)

compute_local_energy() (in module qvartools.flows.training.loss_functions) compute_molecular_integrals() (in module qvartools.hamiltonians.integrals) compute_physics_loss() (in module qvartools.flows.training.loss_functions) compute_teacher_loss() (in module qvartools.flows.training.loss_functions) config (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) (qvartools.krylov.basis.skqd.ClassicalKrylovDiagonalization attribute) (qvartools.krylov.expansion.residual_expander.ResidualBasedExpander attribute) (qvartools.krylov.expansion.selected_ci_expander.SelectedCIExpander attribute) configs (qvartools.samplers.sampler.SamplerResult attribute), [1] connection_cache (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) ConnectionCache (class in qvartools.flows.training.loss_functions) converged (qvartools.solvers.solver.SolverResult attribute), [1] convergence_threshold (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) convergence_tol (qvartools.solvers.iterative.iterative_skqd.IterativeNFSKQDSolver attribute) (qvartools.solvers.iterative.iterative_sqd.IterativeNFSQDSolver attribute) counts (qvartools.samplers.sampler.SamplerResult attribute), [1] coupling_nets (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler attribute)

D

davidson_threshold (qvartools.pipeline_config.PipelineConfig attribute) DavidsonSolver (class in qvartools.diag.eigen.davidson) (class in qvartools.diag.eigen.eigensolver) DenseNQS (class in qvartools.nqs.architectures.dense) device (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian attribute) (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) (qvartools.samplers.classical.nf_sampler.NFSampler attribute) (qvartools.solvers.iterative.iterative_skqd.IterativeNFSKQDSolver attribute) (qvartools.solvers.iterative.iterative_sqd.IterativeNFSQDSolver attribute) (qvartools.solvers.krylov.skqd.SKQDSolver attribute) (qvartools.solvers.subspace.sqd.SQDSolver attribute)

diag_dim (qvartools.solvers.solver.SolverResult attribute), [1] diagonal_element() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) (qvartools.hamiltonians.spin.heisenberg.HeisenbergHamiltonian method) (qvartools.hamiltonians.spin.tfim.TransverseFieldIsing method) diagonal_elements_batch() (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) (qvartools.hamiltonians.spin.heisenberg.HeisenbergHamiltonian method) diagonal_only_warmup_epochs (qvartools.pipeline_config.PipelineConfig attribute) DiscreteFlowSampler (class in qvartools.flows.networks.discrete_flow) discretize() (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler static method) DiversityConfig (class in qvartools.diag.selection.diversity_selection) DiversitySelector (class in qvartools.diag.selection.diversity_selection) dpp_kernel_scale (qvartools.diag.selection.diversity_selection.DiversityConfig attribute)

E

E_nuc (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian attribute) ema_decay (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) embed_dim (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) encode_configuration() (qvartools.nqs.neural_state.NeuralQuantumState static method) energy (qvartools.solvers.solver.SolverResult attribute), [1] energy_baseline (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) energy_tol (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute)

entropy_weight (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) estimate_ground_state_sparsity() (in module qvartools.diag.selection.bitstring) exact_ground_state() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) expand_basis() (qvartools.krylov.expansion.residual_expander.ResidualBasedExpander method) (qvartools.krylov.expansion.selected_ci_expander.SelectedCIExpander method) expand_basis_via_connections() (in module qvartools.krylov.expansion.krylov_expand) extract_and_select_basis() (qvartools.pipeline.FlowGuidedKrylovPipeline method) extract_projected_submatrix() (qvartools.krylov.basis.skqd.ClassicalKrylovDiagonalization method)

F

fci_energy() (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) FCISolver (class in qvartools.solvers.reference.fci) feature_net (qvartools.nqs.architectures.complex_nqs.ComplexNQS attribute) (qvartools.nqs.architectures.dense.SignedDenseNQS attribute) filter_high_probability_states() (in module qvartools.diag.selection.bitstring) final_temperature (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) flow (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) (qvartools.samplers.classical.nf_sampler.NFSampler attribute) flow_lr (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute)

flow_optimizer (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) flow_type (qvartools.solvers.subspace.sqd.SQDSolver attribute) FlowGuidedKrylovDiag (class in qvartools.krylov.basis.flow_guided) FlowGuidedKrylovPipeline (class in qvartools.pipeline) forward() (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler method) (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler method) (qvartools.flows.training.gumbel_topk.GumbelTopK method) (qvartools.flows.training.gumbel_topk.SigmoidTopK method) (qvartools.nqs.neural_state.NeuralQuantumState method) (qvartools.nqs.transformer.autoregressive.AutoregressiveTransformer method)

G

get() (qvartools.flows.training.loss_functions.ConnectionCache method) get_basis_states_as_array() (in module qvartools.diag.selection.bitstring) get_batch() (qvartools.flows.training.loss_functions.ConnectionCache method) get_connections() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) (qvartools.hamiltonians.spin.heisenberg.HeisenbergHamiltonian method) (qvartools.hamiltonians.spin.tfim.TransverseFieldIsing method)

get_connections_vectorized_batch() (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) get_hf_state() (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) get_molecule() (in module qvartools.molecules) (in module qvartools.molecules.registry) get_molecule_info() (in module qvartools.molecules.registry) get_or_compute() (qvartools.flows.training.loss_functions.ConnectionCache method) ground_state_sparse() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) GumbelTopK (class in qvartools.flows.training.gumbel_topk)

H

h1e (qvartools.hamiltonians.integrals.MolecularIntegrals attribute) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian property) h2e (qvartools.hamiltonians.integrals.MolecularIntegrals attribute) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian property) h_dense (qvartools.krylov.basis.sampler.KrylovBasisSampler property) (qvartools.krylov.basis.skqd.ClassicalKrylovDiagonalization attribute) Hamiltonian (class in qvartools.hamiltonians.hamiltonian) hamiltonian (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) (qvartools.krylov.basis.skqd.ClassicalKrylovDiagonalization attribute) (qvartools.krylov.expansion.residual_expander.ResidualBasedExpander attribute) (qvartools.krylov.expansion.selected_ci_expander.SelectedCIExpander attribute) (qvartools.samplers.classical.nf_sampler.NFSampler attribute) (qvartools.samplers.quantum.trotter_sampler.TrotterSampler attribute)

hash_batch() (qvartools.flows.training.loss_functions.ConnectionCache method) HeisenbergHamiltonian (class in qvartools.hamiltonians.spin.heisenberg) hilbert_dim (qvartools.hamiltonians.hamiltonian.Hamiltonian attribute) HINQSSKQDConfig (class in qvartools.methods.nqs.hi_nqs_skqd) HINQSSQDConfig (class in qvartools.methods.nqs.hi_nqs_sqd)

I

include_doubles_in_basis (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) include_singles_in_basis (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) initial_temperature (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) inject_essential_configs (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute)

int_to_bitstring() (in module qvartools.diag.selection.bitstring) integrals (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian attribute) is_diagonal() (qvartools.hamiltonians.pauli_string.PauliString method) IterativeNFSKQDSolver (class in qvartools.solvers.iterative.iterative_skqd) IterativeNFSQDSolver (class in qvartools.solvers.iterative.iterative_sqd)

K

krylov_max_new (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute)

krylov_n_ref (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) KrylovBasisSampler (class in qvartools.krylov.basis.sampler)

L

list_molecules() (in module qvartools.molecules) (in module qvartools.molecules.registry) local_dim (qvartools.hamiltonians.hamiltonian.Hamiltonian attribute) (qvartools.nqs.neural_state.NeuralQuantumState attribute) log_amp_scale (qvartools.nqs.architectures.dense.DenseNQS attribute) log_amplitude() (qvartools.nqs.architectures.complex_nqs.ComplexNQS method) (qvartools.nqs.architectures.dense.DenseNQS method) (qvartools.nqs.architectures.dense.SignedDenseNQS method) (qvartools.nqs.architectures.rbm.RBMQuantumState method) (qvartools.nqs.neural_state.NeuralQuantumState method)

log_prob() (qvartools.nqs.transformer.autoregressive.AutoregressiveTransformer method) log_prob_continuous() (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler method) log_prob_discrete() (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler method) log_probs (qvartools.samplers.sampler.SamplerResult attribute), [1] log_psi() (qvartools.nqs.neural_state.NeuralQuantumState method)

M

masks (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler attribute) matrix_element() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) matrix_elements() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) matrix_elements_fast() (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian method) max_accumulated_basis (qvartools.pipeline_config.PipelineConfig attribute) max_basis_size (qvartools.krylov.expansion.residual_config.ResidualExpansionConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) max_cache_size (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) max_configs (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) (qvartools.solvers.reference.fci.FCISolver attribute) max_configs_per_batch (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) max_configs_per_iter (qvartools.krylov.expansion.residual_config.ResidualExpansionConfig attribute) max_connections_per_config (qvartools.pipeline_config.PipelineConfig attribute) max_diverse_configs (qvartools.pipeline_config.PipelineConfig attribute) max_epochs (qvartools.pipeline_config.PipelineConfig attribute) max_iterations (qvartools.krylov.expansion.residual_config.ResidualExpansionConfig attribute) max_krylov_dim (qvartools.krylov.basis.skqd.SKQDConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) max_size (qvartools.flows.training.loss_functions.ConnectionCache attribute) merge_basis_sets() (in module qvartools.diag.selection.bitstring) metadata (qvartools.samplers.sampler.SamplerResult attribute), [1] (qvartools.solvers.solver.SolverResult attribute), [1] method (qvartools.solvers.solver.SolverResult attribute), [1] min_energy_improvement_mha (qvartools.krylov.expansion.residual_config.ResidualExpansionConfig attribute) min_epochs (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute)

min_hamming_distance (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) min_temperature (qvartools.flows.training.gumbel_topk.GumbelTopK attribute) (qvartools.flows.training.gumbel_topk.SigmoidTopK attribute) module qvartools._ext qvartools.diag qvartools.diag.eigen.eigensolver qvartools.diag.eigen.eigenvalue qvartools.diag.selection.bitstring qvartools.diag.selection.excitation_rank qvartools.flows qvartools.flows.training.gumbel_topk qvartools.flows.training.loss_functions qvartools.hamiltonians qvartools.hamiltonians.molecular.jordan_wigner qvartools.hamiltonians.molecular.slater_condon qvartools.krylov qvartools.krylov.expansion.krylov_expand qvartools.methods qvartools.molecules qvartools.molecules.registry qvartools.nqs qvartools.pipeline qvartools.samplers qvartools.solvers MolecularHamiltonian (class in qvartools.hamiltonians.molecular.hamiltonian) MolecularIntegrals (class in qvartools.hamiltonians.integrals)

N

n_alpha (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute) (qvartools.hamiltonians.integrals.MolecularIntegrals attribute) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian property) n_batches (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) n_beta (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute) (qvartools.hamiltonians.integrals.MolecularIntegrals attribute) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian property) n_electrons (qvartools.hamiltonians.integrals.MolecularIntegrals attribute) n_heads (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) n_iterations (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.solvers.iterative.iterative_skqd.IterativeNFSKQDSolver attribute) (qvartools.solvers.iterative.iterative_sqd.IterativeNFSQDSolver attribute) n_layers (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) n_mc_samples (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler attribute) n_orb (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian attribute) n_orbitals (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute) (qvartools.hamiltonians.integrals.MolecularIntegrals attribute) (qvartools.hamiltonians.molecular.hamiltonian.MolecularHamiltonian property) n_samples (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) (qvartools.solvers.iterative.iterative_skqd.IterativeNFSKQDSolver attribute) (qvartools.solvers.iterative.iterative_sqd.IterativeNFSQDSolver attribute) (qvartools.solvers.krylov.skqd.SKQDSolver attribute) (qvartools.solvers.subspace.sqd.SQDSolver attribute) n_samples_per_iter (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) n_trotter_steps (qvartools.samplers.quantum.trotter_sampler.TrotterSampler attribute)

NeuralQuantumState (class in qvartools.nqs.neural_state) nf_hidden_dims (qvartools.pipeline_config.PipelineConfig attribute) NFSampler (class in qvartools.samplers.classical.nf_sampler) NFSKQDSolver (class in qvartools.solvers.krylov.nf_skqd) normalized_probability() (qvartools.nqs.neural_state.NeuralQuantumState method) nqs (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) (qvartools.samplers.classical.nf_sampler.NFSampler attribute) nqs_hidden_dims (qvartools.pipeline_config.PipelineConfig attribute) nqs_lr (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) nqs_optimizer (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer attribute) nqs_train_epochs (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) nqs_type (qvartools.pipeline_config.PipelineConfig attribute) NQSSKQDConfig (class in qvartools.methods.nqs.nqs_skqd) NQSSQDConfig (class in qvartools.methods.nqs.nqs_sqd) nuclear_repulsion (qvartools.hamiltonians.integrals.MolecularIntegrals attribute) num_batches (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) num_coupling_layers (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler attribute) num_eigenvalues (qvartools.krylov.basis.skqd.SKQDConfig attribute) num_epochs (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) num_qubits (qvartools.hamiltonians.pauli_string.PauliString attribute) num_sites (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler attribute) (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute) (qvartools.hamiltonians.hamiltonian.Hamiltonian attribute) (qvartools.nqs.neural_state.NeuralQuantumState attribute) numba_get_connections() (in module qvartools.hamiltonians.molecular.slater_condon) numba_jw_sign_double() (in module qvartools.hamiltonians.molecular.jordan_wigner) numba_jw_sign_single() (in module qvartools.hamiltonians.molecular.jordan_wigner)

P

ParticleConservingFlowSampler (class in qvartools.flows.networks.particle_conserving_flow) paulis (qvartools.hamiltonians.pauli_string.PauliString attribute) PauliString (class in qvartools.hamiltonians.pauli_string) phase() (qvartools.nqs.architectures.complex_nqs.ComplexNQS method) (qvartools.nqs.architectures.dense.DenseNQS method) (qvartools.nqs.architectures.dense.SignedDenseNQS method) (qvartools.nqs.architectures.rbm.RBMQuantumState method) (qvartools.nqs.neural_state.NeuralQuantumState method) phase_head (qvartools.nqs.architectures.complex_nqs.ComplexNQS attribute) phase_net (qvartools.nqs.architectures.dense.DenseNQS attribute)

physics_weight (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) PhysicsGuidedConfig (class in qvartools.flows.training.physics_guided_training) PhysicsGuidedFlowTrainer (class in qvartools.flows.training.physics_guided_training) PipelineConfig (class in qvartools.pipeline_config) prior (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler attribute) probability() (qvartools.nqs.neural_state.NeuralQuantumState method) ProjectedHamiltonianBuilder (class in qvartools.diag.eigen.projected_hamiltonian) ProjectedHamiltonianConfig (class in qvartools.diag.eigen.projected_hamiltonian) psi() (qvartools.nqs.neural_state.NeuralQuantumState method) put() (qvartools.flows.training.loss_functions.ConnectionCache method)

Q

quantum_cudaq_option (qvartools.pipeline_config.PipelineConfig attribute) quantum_cudaq_target (qvartools.pipeline_config.PipelineConfig attribute) quantum_num_trotter_steps (qvartools.pipeline_config.PipelineConfig attribute) quantum_shots (qvartools.pipeline_config.PipelineConfig attribute) quantum_total_evolution_time (qvartools.pipeline_config.PipelineConfig attribute) qvartools._ext module qvartools.diag module qvartools.diag.eigen.eigensolver module qvartools.diag.eigen.eigenvalue module qvartools.diag.selection.bitstring module qvartools.diag.selection.excitation_rank module qvartools.flows module qvartools.flows.training.gumbel_topk module qvartools.flows.training.loss_functions module

qvartools.hamiltonians module qvartools.hamiltonians.molecular.jordan_wigner module qvartools.hamiltonians.molecular.slater_condon module qvartools.krylov module qvartools.krylov.expansion.krylov_expand module qvartools.methods module qvartools.molecules module qvartools.molecules.registry module qvartools.nqs module qvartools.pipeline module qvartools.samplers module qvartools.solvers module

R

rank_0_fraction (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) rank_1_fraction (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) rank_2_fraction (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) rank_3_fraction (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) rank_4_plus_fraction (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) RBMQuantumState (class in qvartools.nqs.architectures.rbm) regularization (qvartools.krylov.basis.skqd.SKQDConfig attribute) regularize_overlap_matrix() (in module qvartools.diag.eigen.eigensolver) (in module qvartools.diag.eigen.eigenvalue) residual_configs_per_iter (qvartools.pipeline_config.PipelineConfig attribute) residual_iterations (qvartools.pipeline_config.PipelineConfig attribute) residual_threshold (qvartools.krylov.expansion.residual_config.ResidualExpansionConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute)

ResidualBasedExpander (class in qvartools.krylov.expansion.residual_expander) ResidualExpansionConfig (class in qvartools.krylov.expansion.residual_config) run() (qvartools.krylov.basis.skqd.ClassicalKrylovDiagonalization method) (qvartools.pipeline.FlowGuidedKrylovPipeline method) run_cudaq_vqe() (in module qvartools._ext.cudaq_vqe) run_hi_nqs_skqd() (in module qvartools.methods.nqs.hi_nqs_skqd) run_hi_nqs_sqd() (in module qvartools.methods.nqs.hi_nqs_sqd) run_molecular_benchmark() (in module qvartools.pipeline) run_nqs_skqd() (in module qvartools.methods.nqs.nqs_skqd) run_nqs_sqd() (in module qvartools.methods.nqs.nqs_sqd) run_residual_expansion() (qvartools.pipeline.FlowGuidedKrylovPipeline method) run_subspace_diag() (qvartools.pipeline.FlowGuidedKrylovPipeline method) run_with_nf() (qvartools.krylov.basis.flow_guided.FlowGuidedKrylovDiag method)

S

sample() (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler method) (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler method) (qvartools.nqs.transformer.autoregressive.AutoregressiveTransformer method) (qvartools.samplers.classical.nf_sampler.NFSampler method) (qvartools.samplers.quantum.trotter_sampler.TrotterSampler method) (qvartools.samplers.sampler.Sampler method) sample_continuous() (qvartools.flows.networks.discrete_flow.DiscreteFlowSampler method) sample_krylov_state() (qvartools.krylov.basis.sampler.KrylovBasisSampler method) sample_without_replacement() (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler method) Sampler (class in qvartools.samplers.sampler) SamplerResult (class in qvartools.samplers.sampler) samples_per_batch (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) sbd_available() (in module qvartools._ext.sbd_subprocess) sbd_diagonalize() (in module qvartools._ext.sbd_subprocess) select() (qvartools.diag.selection.diversity_selection.DiversitySelector method) SelectedCIExpander (class in qvartools.krylov.expansion.selected_ci_expander) selector (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute) set_temperature() (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler method) shots_per_krylov (qvartools.krylov.basis.skqd.SKQDConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) SigmoidTopK (class in qvartools.flows.training.gumbel_topk) sign_head (qvartools.nqs.architectures.dense.SignedDenseNQS attribute) SignedDenseNQS (class in qvartools.nqs.architectures.dense) skip_nf_training (qvartools.pipeline_config.PipelineConfig attribute) skip_skqd (qvartools.pipeline_config.PipelineConfig attribute) skqd_config (qvartools.solvers.iterative.iterative_skqd.IterativeNFSKQDSolver attribute) (qvartools.solvers.krylov.skqd.SKQDSolver attribute) skqd_regularization (qvartools.pipeline_config.PipelineConfig attribute)

SKQDConfig (class in qvartools.krylov.basis.skqd) SKQDSolver (class in qvartools.solvers.krylov.skqd) solve() (qvartools.diag.eigen.davidson.DavidsonSolver method) (qvartools.diag.eigen.eigensolver.DavidsonSolver method) (qvartools.solvers.iterative.iterative_skqd.IterativeNFSKQDSolver method) (qvartools.solvers.iterative.iterative_sqd.IterativeNFSQDSolver method) (qvartools.solvers.krylov.nf_skqd.NFSKQDSolver method) (qvartools.solvers.krylov.skqd.SKQDSolver method) (qvartools.solvers.reference.ccsd.CCSDSolver method) (qvartools.solvers.reference.fci.FCISolver method) (qvartools.solvers.solver.Solver method) (qvartools.solvers.subspace.cipsi.CIPSISolver method) (qvartools.solvers.subspace.sqd.SQDSolver method) solve_generalized_eigenvalue() (in module qvartools.diag.eigen.eigensolver) (in module qvartools.diag.eigen.eigenvalue) Solver (class in qvartools.solvers.solver) SolverResult (class in qvartools.solvers.solver) sqd_batch_size (qvartools.pipeline_config.PipelineConfig attribute) sqd_noise_rate (qvartools.pipeline_config.PipelineConfig attribute) sqd_num_batches (qvartools.pipeline_config.PipelineConfig attribute) sqd_self_consistent_iters (qvartools.pipeline_config.PipelineConfig attribute) sqd_spin_penalty (qvartools.pipeline_config.PipelineConfig attribute) sqd_use_spin_symmetry (qvartools.pipeline_config.PipelineConfig attribute) SQDSolver (class in qvartools.solvers.subspace.sqd) stagnation_patience (qvartools.krylov.expansion.residual_config.ResidualExpansionConfig attribute) stats() (qvartools.flows.training.loss_functions.ConnectionCache method) stochastic_connections_fraction (qvartools.pipeline_config.PipelineConfig attribute) subspace_configs (qvartools.krylov.basis.skqd.ClassicalKrylovDiagonalization attribute) subspace_mode (qvartools.pipeline_config.PipelineConfig attribute)

T

teacher_weight (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) temperature (qvartools.flows.networks.particle_conserving_flow.ParticleConservingFlowSampler attribute) (qvartools.flows.training.gumbel_topk.GumbelTopK attribute) (qvartools.flows.training.gumbel_topk.SigmoidTopK attribute) (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) (qvartools.methods.nqs.nqs_skqd.NQSSKQDConfig attribute) (qvartools.methods.nqs.nqs_sqd.NQSSQDConfig attribute) temperature_decay_epochs (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) time_step (qvartools.krylov.basis.skqd.SKQDConfig attribute) (qvartools.pipeline_config.PipelineConfig attribute) (qvartools.samplers.quantum.trotter_sampler.TrotterSampler attribute)

to_dense() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) to_sparse() (qvartools.hamiltonians.hamiltonian.Hamiltonian method) total_evolution_time (qvartools.krylov.basis.skqd.SKQDConfig attribute) total_time (qvartools.samplers.quantum.trotter_sampler.TrotterSampler attribute) train() (qvartools.flows.training.physics_guided_training.PhysicsGuidedFlowTrainer method) train_flow_nqs() (qvartools.pipeline.FlowGuidedKrylovPipeline method) training_config (qvartools.solvers.iterative.iterative_skqd.IterativeNFSKQDSolver attribute) (qvartools.solvers.iterative.iterative_sqd.IterativeNFSQDSolver attribute) (qvartools.solvers.krylov.skqd.SKQDSolver attribute) (qvartools.solvers.subspace.sqd.SQDSolver attribute) TransverseFieldIsing (class in qvartools.hamiltonians.spin.tfim) TrotterSampler (class in qvartools.samplers.quantum.trotter_sampler)

U

use_ci_seeding (qvartools.pipeline_config.PipelineConfig attribute) use_connection_cache (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute) use_cumulative_basis (qvartools.krylov.basis.skqd.SKQDConfig attribute) use_davidson (qvartools.pipeline_config.PipelineConfig attribute) use_diversity_selection (qvartools.pipeline_config.PipelineConfig attribute) use_dpp_selection (qvartools.diag.selection.diversity_selection.DiversityConfig attribute) use_energy_baseline (qvartools.flows.training.physics_guided_training.PhysicsGuidedConfig attribute)

use_gpu (qvartools.krylov.basis.skqd.SKQDConfig attribute) use_ibm_solver (qvartools.methods.nqs.hi_nqs_skqd.HINQSSKQDConfig attribute) (qvartools.methods.nqs.hi_nqs_sqd.HINQSSQDConfig attribute) use_local_energy (qvartools.pipeline_config.PipelineConfig attribute) use_particle_conserving_flow (qvartools.pipeline_config.PipelineConfig attribute) use_perturbative_selection (qvartools.pipeline_config.PipelineConfig attribute) use_residual_expansion (qvartools.pipeline_config.PipelineConfig attribute) use_sparse (qvartools.diag.eigen.projected_hamiltonian.ProjectedHamiltonianConfig attribute)

V

verify_particle_conservation() (in module qvartools.flows.networks.particle_conserving_flow)

W

W_imag (qvartools.nqs.architectures.rbm.RBMQuantumState attribute) W_real (qvartools.nqs.architectures.rbm.RBMQuantumState attribute)

wall_time (qvartools.samplers.sampler.SamplerResult attribute), [1] (qvartools.solvers.solver.SolverResult attribute), [1] which_eigenvalues (qvartools.krylov.basis.skqd.SKQDConfig attribute)