Kvantify Qrunch
Getting Started
Explanations
Understanding and Using Kvantify Qrunch’s Fluent Builder Pattern
Quantum Circuits for Computational Chemists
What Is an Adaptive-VQE and FAST-VQE
Gate Selection
Projection-Based Wavefunction-in-DFT Embedding
What Is BEAST-VQE?
Energy Estimation
How-to Guides
System and Problem Specification
Create a MolecularConfiguration
Construct a Ground State Energy Problem
Define an Active Space (Complete Active Space)
Create a Projective-Embedding Ground-State Problem
Create a ReactionConfiguration
Construct a Reaction-Path Problem
Calculators
Build a VQE Calculator
Calculate the Ground State Energy Using the FAST-VQE
Calculate Classical Reference Energies (CI, CC)
Calculate the Ground State Energy Using the BEAST-VQE
BEAST with PT2 Correction
Calculate Reaction Path Energies
Running Calculations
Using a Noisy Simulator
Setting up access to AWS Braket
Using Quantum Computers
Components
Choose a Backend
Choose a Contraction Path Finder
Choose Electron-Repulsion Integral Builder
Choose a Minimizer
Choose a Stopping Criterion
Create an ADAPT Gate Selector
Create a Brute Force Gate Selector
Create an Estimator
Create a FAST Gate Selector
Create an Orbital Optimizer
Create a Sampler
Create a Solvent Model
Utilities
Choose a Data Persister Manager
Using the Logger
Run basic quantum information use cases in Qrunch
Demo Examples
Your First Quantum Chemistry Calculation
Performing a Standard FAST-VQE Convergence Study
Running FAST-VQE on Quantum Computers
Performing a Standard BEAST-VQE Convergence Study
Performing a Projection Based Wavefunction-in-DFT Embedding Study
Performing a Reaction-Path Potential Energy Surface (PES) Study
Polarizable Embedding “The Frame”
Tutorial Repository
Reference Manual
qrunch.common
qrunch.common.arrays
qrunch.common.arrays.array_protocols
qrunch.common.arrays.dense_array
qrunch.common.arrays.double_excitations_array
qrunch.common.arrays.single_excitations_array
qrunch.common.arrays.sparse_array
qrunch.common.environment
qrunch.common.errors
qrunch.common.execution_timer
qrunch.common.kfy_logging
qrunch.common.printing_util
qrunch.common.register_license
qrunch.common.units
qrunch.common.units.length
qrunch.common.units.time
qrunch.common.version
qrunch.hybrid_jobs
qrunch.hybrid_jobs.docker_image
qrunch.hybrid_jobs.hybrid_job_runner
qrunch.storage
qrunch.storage.data_persister
qrunch.storage.data_persister_manager
qrunch.storage.persisters
qrunch.storage.serializers
qrunch.storage.storage_protocols
qrunch.tools
qrunch.tools.minimizers
qrunch.tools.minimizers.cycler_minimizer
qrunch.tools.minimizers.every_nth_reminimizer
qrunch.tools.minimizers.fft
qrunch.tools.minimizers.fft_utils
qrunch.tools.minimizers.last_n_parameter_minimizer
qrunch.tools.minimizers.minimizers_protocols
qrunch.tools.minimizers.parameter_sorting_strategy
qrunch.tools.minimizers.scipy_minimizer
qrunch.tools.minimizers.sequential
qrunch.tools.minimizers.subset
qrunch.chemistry
qrunch.chemistry.active_sites
qrunch.chemistry.active_sites.active_site_selection
qrunch.chemistry.builders
qrunch.chemistry.builders.calculator
qrunch.chemistry.builders.input
qrunch.chemistry.builders.problem
qrunch.chemistry.calculators
qrunch.chemistry.calculators.configuration_interaction_calculator
qrunch.chemistry.calculators.coupled_cluster_calculator
qrunch.chemistry.calculators.mp2_calculator
qrunch.chemistry.calculators.trim_configuration_interaction_calculator
qrunch.chemistry.calculators.vqe_ground_state_calculator
qrunch.chemistry.ground_state_problem
qrunch.chemistry.ground_state_problem.builders
qrunch.chemistry.ground_state_problem.calculators
qrunch.chemistry.integral_builders
qrunch.chemistry.integral_builders.double_factorized_integral_builder
qrunch.chemistry.integral_builders.integral_builder_protocols
qrunch.chemistry.integral_builders.lazy_ri_integrals
qrunch.chemistry.integral_builders.lazy_standard_integrals
qrunch.chemistry.integral_builders.resolution_of_the_identity_integral_builder
qrunch.chemistry.integral_builders.standard_integral_builder
qrunch.chemistry.integral_builders.tensor_hyper_contraction_integral_builder
qrunch.chemistry.molecular_orbital_calculators
qrunch.chemistry.molecular_orbital_calculators.electron_correlation
qrunch.chemistry.molecular_orbital_calculators.mean_field
qrunch.chemistry.molecular_orbital_calculators.molecular_orbital_calculators_protocols
qrunch.chemistry.molecule
qrunch.chemistry.molecule.atom
qrunch.chemistry.molecule.basis_sets
qrunch.chemistry.molecule.coordinates
qrunch.chemistry.molecule.cube_file_generator
qrunch.chemistry.molecule.density_operator
qrunch.chemistry.molecule.molecular_configuration
qrunch.chemistry.molecule.molecular_electron_configuration
qrunch.chemistry.molecule.molecular_energy_contributions
qrunch.chemistry.molecule.molecular_orbitals
qrunch.chemistry.molecule.molecule
qrunch.chemistry.molecule.solvent
qrunch.chemistry.molecule.utils
qrunch.chemistry.molecule.validation
qrunch.chemistry.molecule.xyz_file_reader
qrunch.chemistry.orbital_optimizers
qrunch.chemistry.orbital_optimizers.creators
qrunch.chemistry.orbital_optimizers.gradient_creator
qrunch.chemistry.orbital_optimizers.local_gradient_calculator
qrunch.chemistry.orbital_optimizers.newton_orbital_optimizer
qrunch.chemistry.orbital_optimizers.reduced_density_matrices
qrunch.chemistry.orbital_optimizers.reduced_density_matrices_protocols
qrunch.chemistry.reaction
qrunch.chemistry.reaction.reaction
qrunch.chemistry.reaction.reaction_configuration
qrunch.chemistry.reaction.reaction_xyz_file_reader
qrunch.chemistry.reaction_path_problem
qrunch.chemistry.reaction_path_problem.builders
qrunch.chemistry.reaction_path_problem.calculators
qrunch.chemistry.reduced_density_matrices
qrunch.chemistry.reduced_density_matrices.reduced_density_matrix_calculator
qrunch.quantum
qrunch.quantum.algorithms
qrunch.quantum.algorithms.callbacks
qrunch.quantum.algorithms.pauli
qrunch.quantum.algorithms.second_quantization
qrunch.quantum.backends
qrunch.quantum.backends.amazon
qrunch.quantum.backends.backend_callbacks
qrunch.quantum.backends.backends_creators
qrunch.quantum.backends.backends_protocols
qrunch.quantum.backends.backends_utils
qrunch.quantum.backends.ibm
qrunch.quantum.backends.iqm_resonance
qrunch.quantum.backends.memory_restricted_backend
qrunch.quantum.backends.oqc_cloud
qrunch.quantum.backends.quimb_backend
qrunch.quantum.backends.qunasys
qrunch.quantum.backends.random_backend
qrunch.quantum.chemistry_rust_utils
qrunch.quantum.circuits
qrunch.quantum.circuits.circuit
qrunch.quantum.circuits.compilers
qrunch.quantum.circuits.synthesis
qrunch.quantum.circuits.translators
qrunch.quantum.circuits.transpilation
qrunch.quantum.circuits.trotter
qrunch.quantum.circuits.universal_gate_circuits
qrunch.quantum.error_mitigation
qrunch.quantum.error_mitigation.creators
qrunch.quantum.error_mitigation.error_mitigation_protocols
qrunch.quantum.error_mitigation.estimator
qrunch.quantum.error_mitigation.sampler
qrunch.quantum.estimators
qrunch.quantum.estimators.backend_estimator
qrunch.quantum.estimators.creators
qrunch.quantum.estimators.estimator
qrunch.quantum.estimators.estimator_call_counter
qrunch.quantum.estimators.estimator_creator
qrunch.quantum.estimators.estimator_shot_counter
qrunch.quantum.estimators.excitation_gate_estimator
qrunch.quantum.estimators.memory_restricted_estimator
qrunch.quantum.estimators.tensor_network_estimator
qrunch.quantum.estimators.third_party_estimators
qrunch.quantum.gates
qrunch.quantum.gates.annotation_gates
qrunch.quantum.gates.composite_gates
qrunch.quantum.gates.controlled_gate
qrunch.quantum.gates.gate_encoding
qrunch.quantum.gates.gates_protocols
qrunch.quantum.gates.universal_gates
qrunch.quantum.groupers
qrunch.quantum.groupers.beast_grouper
qrunch.quantum.groupers.creators
qrunch.quantum.groupers.groupers_protocols
qrunch.quantum.groupers.identity
qrunch.quantum.groupers.measurement_groups
qrunch.quantum.groupers.qubit_wise
qrunch.quantum.groupers.shadow_grouper
qrunch.quantum.groupers.shot_distributors
qrunch.quantum.internal
qrunch.quantum.measurement
qrunch.quantum.measurement.bases
qrunch.quantum.measurement.expectation_value
qrunch.quantum.measurement.measurement_circuit
qrunch.quantum.measurement.quantum_measurement
qrunch.quantum.measurement.shots_per_group
qrunch.quantum.measurement_caches
qrunch.quantum.measurement_caches.creators
qrunch.quantum.measurement_caches.full_measurement_cache
qrunch.quantum.measurement_caches.measurement_caches_protocols
qrunch.quantum.measurement_caches.minimal_measurement_cache
qrunch.quantum.measurement_caches.noise_reducing_measurement_cache
qrunch.quantum.metric_calculators
qrunch.quantum.operators
qrunch.quantum.operators.kraus
qrunch.quantum.operators.mappers
qrunch.quantum.operators.math
qrunch.quantum.operators.pauli
qrunch.quantum.operators.second_quantization
qrunch.quantum.samplers
qrunch.quantum.samplers.backend_sampler
qrunch.quantum.samplers.creators
qrunch.quantum.samplers.excitation_gate_sampler
qrunch.quantum.samplers.memory_restricted_sampler
qrunch.quantum.samplers.sampler
qrunch.quantum.samplers.sampler_creator
qrunch.quantum.samplers.sampler_shot_counter
qrunch.quantum.samplers.tensor_network_sampler
Changelog
Kvantify Qrunch
Reference Manual
qrunch.chemistry
qrunch.chemistry.ground_state_problem
qrunch.chemistry.ground_state_problem.builders
qrunch.chemistry.ground_state_problem.builders.active_space_from_occupation_numbers
qrunch.chemistry.ground_state_problem.builders.active_space_from_occupation_numbers
Complete active space ground state problem modifier.
Version: 1.3.0
Versions
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