Index

A

add_group_attr() (in module qmctorch.utils.hdf5_utils) ao2cmo() (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) ao2mo() (qmctorch.wavefunction.slater_jastrow.SlaterJastrow method) (qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method) (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterJastrow method) (qmctorch.wavefunction.SlaterJastrowBackFlow method) (qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)

assemble_dist() (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) assemble_dist_deriv() (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) atomic_orbital_norm() (in module qmctorch.wavefunction.orbitals.norm_orbital) AtomicOrbitals (class in qmctorch.wavefunction.orbitals.atomic_orbitals) AtomicOrbitalsBackFlow (class in qmctorch.wavefunction.orbitals.atomic_orbitals_backflow) AtomicOrbitalsOrbitalDependentBackFlow (class in qmctorch.wavefunction.orbitals.atomic_orbitals_orbital_dependent_backflow)

B

BackFlowKernelAutoInverse (class in qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_autodiff_inverse) BackFlowKernelBase (class in qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_base) BackFlowKernelFullyConnected (class in qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_fully_connected) BackFlowKernelInverse (class in qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_inverse) BackFlowKernelPowerSum (class in qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_power_sum) BackFlowKernelSquare (class in qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_square) BackFlowTransformation (class in qmctorch.wavefunction.orbitals.backflow.backflow_transformation) backward() (qmctorch.utils.algebra_utils.BatchDeterminant static method) BatchDeterminant (class in qmctorch.utils.algebra_utils)

bdet2() (in module qmctorch.utils) (in module qmctorch.utils.algebra_utils) blocking() (in module qmctorch.utils.stat_utils) bproj() (in module qmctorch.utils) (in module qmctorch.utils.algebra_utils) btrace() (in module qmctorch.utils) (in module qmctorch.utils.algebra_utils) bytes2str() (in module qmctorch.utils) (in module qmctorch.utils.hdf5_utils)

C

CalculatorADF (class in qmctorch.scf.calculator) (class in qmctorch.scf.calculator.adf) CalculatorADF2019 (class in qmctorch.scf.calculator) (class in qmctorch.scf.calculator.adf) CalculatorBase (class in qmctorch.scf.calculator) (class in qmctorch.scf.calculator.calculator_base) CalculatorPySCF (class in qmctorch.scf.calculator) (class in qmctorch.scf.calculator.pyscf) CartesianHarmonics() (in module qmctorch.wavefunction.orbitals.spherical_harmonics) cast_loaded_data() (in module qmctorch.utils.hdf5_utils) children() (in module qmctorch.utils.hdf5_utils) compute_derivative() (qmctorch.wavefunction.jastrows.elec_elec.kernels.jastrow_kernel_electron_electron_base.JastrowKernelElectronElectronBase method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel.PadeJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel.PadeJastrowPolynomialKernel method) (qmctorch.wavefunction.jastrows.elec_elec.orbital_dependent_jastrow_kernel.OrbitalDependentJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base.JastrowKernelElectronElectronNucleiBase method) (qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base.JastrowKernelElectronNucleiBase method) (qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel.PadeJastrowKernel method)

compute_second_derivative() (qmctorch.wavefunction.jastrows.elec_elec.kernels.jastrow_kernel_electron_electron_base.JastrowKernelElectronElectronBase method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel.PadeJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel.PadeJastrowPolynomialKernel method) (qmctorch.wavefunction.jastrows.elec_elec.orbital_dependent_jastrow_kernel.OrbitalDependentJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base.JastrowKernelElectronElectronNucleiBase method) (qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base.JastrowKernelElectronNucleiBase method) (qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel.PadeJastrowKernel method) configure() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) configure_move() (qmctorch.sampler.Metropolis method) (qmctorch.sampler.metropolis.Metropolis method) configure_resampling() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) correlation_coefficient() (in module qmctorch.utils.stat_utils)

D

DataSet (class in qmctorch.utils) (class in qmctorch.utils.torch_utils) det_explicit() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) det_ground_state() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) det_single_double() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) det_unique_single_double() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method)

diagonal_hessian() (in module qmctorch.utils) (in module qmctorch.utils.torch_utils) domain() (qmctorch.scf.Molecule method) (qmctorch.scf.molecule.Molecule method) dump_to_hdf5() (in module qmctorch.utils) (in module qmctorch.utils.hdf5_utils)

E

ElectronElectronDistance (class in qmctorch.wavefunction.jastrows.distance.electron_electron_distance) electronic_potential() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) ElectronNucleiDistance (class in qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance) energy() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) evaluate_grad_auto() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method)

evaluate_grad_manual() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) ExcitationMask (class in qmctorch.wavefunction.pooling.orbital_projector) extract_elec_nuc_dist() (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) extract_tri_up() (qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron.JastrowFactorElectronElectron method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method)

F

fast_power() (in module qmctorch.utils) (in module qmctorch.utils.torch_utils) fit_correlation_coefficient() (in module qmctorch.utils.stat_utils) forward() (qmctorch.utils.algebra_utils.BatchDeterminant static method) (qmctorch.utils.Loss method) (qmctorch.utils.OrthoReg method) (qmctorch.utils.torch_utils.Loss method) (qmctorch.utils.torch_utils.OrthoReg method) (qmctorch.wavefunction.jastrows.distance.electron_electron_distance.ElectronElectronDistance method) (qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance.ElectronNucleiDistance method) (qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron.JastrowFactorElectronElectron method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.fully_connected_jastrow_kernel.FullyConnectedJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.jastrow_kernel_electron_electron_base.JastrowKernelElectronElectronBase method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel.PadeJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel.PadeJastrowPolynomialKernel method) (qmctorch.wavefunction.jastrows.elec_elec.orbital_dependent_jastrow_kernel.OrbitalDependentJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.fully_connected_jastrow_kernel.FullyConnectedJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base.JastrowKernelElectronElectronNucleiBase method) (qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei.JastrowFactorElectronNuclei method) (qmctorch.wavefunction.jastrows.elec_nuclei.kernels.fully_connected_jastrow_kernel.FullyConnectedJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base.JastrowKernelElectronNucleiBase method) (qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel.PadeJastrowKernel method) (qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms.JastrowFactorCombinedTerms method) (qmctorch.wavefunction.orbitals.atomic_orbitals.AtomicOrbitals method) (qmctorch.wavefunction.orbitals.atomic_orbitals_backflow.AtomicOrbitalsBackFlow method) (qmctorch.wavefunction.orbitals.atomic_orbitals_orbital_dependent_backflow.AtomicOrbitalsOrbitalDependentBackFlow method) (qmctorch.wavefunction.orbitals.backflow.backflow_transformation.BackFlowTransformation method) (qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_base.BackFlowKernelBase method) (qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_kernel.OrbitalDependentBackFlowKernel method) (qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_transformation.OrbitalDependentBackFlowTransformation method) (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) (qmctorch.wavefunction.slater_jastrow.SlaterJastrow method) (qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method) (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterJastrow method) (qmctorch.wavefunction.SlaterJastrowBackFlow method) (qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method)

freeze_parameters() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) FullyConnectedJastrowKernel (class in qmctorch.wavefunction.jastrows.elec_elec.kernels.fully_connected_jastrow_kernel) (class in qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.fully_connected_jastrow_kernel) (class in qmctorch.wavefunction.jastrows.elec_nuclei.kernels.fully_connected_jastrow_kernel)

G

GeneralizedMetropolis (class in qmctorch.sampler) (class in qmctorch.sampler.generalized_metropolis) geo_opt() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) geometry() (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) get_atoms_str() (qmctorch.scf.calculator.CalculatorPySCF method) (qmctorch.scf.calculator.pyscf.CalculatorPySCF method) get_bas_n() (qmctorch.scf.calculator.CalculatorPySCF static method) (qmctorch.scf.calculator.pyscf.CalculatorPySCF static method) get_basis_data() (qmctorch.scf.calculator.adf.CalculatorADF method) (qmctorch.scf.calculator.CalculatorADF method) (qmctorch.scf.calculator.CalculatorPySCF method) (qmctorch.scf.calculator.pyscf.CalculatorPySCF method) get_boundaries() (in module qmctorch.utils.interpolate) get_child_object() (in module qmctorch.utils.hdf5_utils) get_children_names() (in module qmctorch.utils.hdf5_utils) get_clipping_mask() (qmctorch.utils.Loss method) (qmctorch.utils.torch_utils.Loss method) get_combined_values() (qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms.JastrowFactorCombinedTerms static method) get_configs() (qmctorch.wavefunction.pooling.orbital_configurations.OrbitalConfigurations method) get_der_distance() (qmctorch.wavefunction.jastrows.distance.electron_electron_distance.ElectronElectronDistance method) (qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance.ElectronNucleiDistance method) get_der_scaled_distance() (in module qmctorch.wavefunction.jastrows.distance.scaling) get_derivative_combined_values() (qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms.JastrowFactorCombinedTerms static method) get_difference() (qmctorch.wavefunction.jastrows.distance.electron_electron_distance.ElectronElectronDistance static method) get_distance_quadratic() (qmctorch.wavefunction.jastrows.distance.electron_electron_distance.ElectronElectronDistance static method) get_drift() (qmctorch.sampler.generalized_metropolis.GeneralizedMetropolis method) (qmctorch.sampler.GeneralizedMetropolis method) get_edist_unique() (qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron.JastrowFactorElectronElectron method) get_excitation() (in module qmctorch.wavefunction.pooling.orbital_configurations) get_grad() (qmctorch.sampler.Hamiltonian static method) (qmctorch.sampler.hamiltonian.Hamiltonian static method) get_grad_mode() (qmctorch.utils.Loss static method) (qmctorch.utils.torch_utils.Loss static method) get_grad_spherical_harmonics() (in module qmctorch.wavefunction.orbitals.spherical_harmonics) get_gradient_operator() (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) get_hessian_operator() (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) get_index_unique_double() (qmctorch.wavefunction.pooling.orbital_projector.ExcitationMask method) get_index_unique_single() (qmctorch.wavefunction.pooling.orbital_projector.ExcitationMask method) get_interpolator() (qmctorch.utils.interpolate.InterpolateAtomicOrbitals method) (qmctorch.utils.InterpolateAtomicOrbitals method) get_kinetic_operator() (qmctorch.wavefunction.slater_jastrow.SlaterJastrow method) (qmctorch.wavefunction.SlaterJastrow method) get_log_grid() (in module qmctorch.utils.interpolate)

get_mask_tri_up() (qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron.JastrowFactorElectronElectron method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) get_mo_coeffs() (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) get_mo_max_index() (qmctorch.utils.interpolate.InterpolateMolecularOrbitals method) (qmctorch.utils.InterpolateMolecularOrbitals method) get_number_parameters() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) get_plams_molecule() (qmctorch.scf.calculator.adf.CalculatorADF method) (qmctorch.scf.calculator.adf.CalculatorADF2019 method) (qmctorch.scf.calculator.CalculatorADF method) (qmctorch.scf.calculator.CalculatorADF2019 method) get_plams_settings() (qmctorch.scf.calculator.adf.CalculatorADF method) (qmctorch.scf.calculator.adf.CalculatorADF2019 method) (qmctorch.scf.calculator.CalculatorADF method) (qmctorch.scf.calculator.CalculatorADF2019 method) get_projectors() (qmctorch.wavefunction.pooling.orbital_projector.OrbitalProjector method) get_reg_grid() (in module qmctorch.utils.interpolate) get_sampling_size() (qmctorch.sampler.sampler_base.SamplerBase method) (qmctorch.sampler.SamplerBase method) get_sampling_weights() (qmctorch.utils.Loss method) (qmctorch.utils.torch_utils.Loss method) get_scaled_distance() (in module qmctorch.wavefunction.jastrows.distance.scaling) get_second_der_distance() (qmctorch.wavefunction.jastrows.distance.electron_electron_distance.ElectronElectronDistance method) (qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance.ElectronNucleiDistance method) get_second_der_scaled_distance() (in module qmctorch.wavefunction.jastrows.distance.scaling) get_second_derivative_combined_values() (qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms.JastrowFactorCombinedTerms static method) get_slater_matrices() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) get_spherical_harmonics() (in module qmctorch.wavefunction.orbitals.spherical_harmonics) get_static_weight() (qmctorch.wavefunction.jastrows.elec_elec.kernels.fully_connected_jastrow_kernel.FullyConnectedJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel.PadeJastrowKernel method) (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel.PadeJastrowPolynomialKernel method) get_total_energy() (qmctorch.scf.Molecule method) (qmctorch.scf.molecule.Molecule method) get_unique_excitation() (in module qmctorch.wavefunction.pooling.orbital_configurations) get_var_weight() (qmctorch.wavefunction.jastrows.elec_elec.kernels.fully_connected_jastrow_kernel.FullyConnectedJastrowKernel method) gradients() (in module qmctorch.utils) (in module qmctorch.utils.torch_utils) gradients_autograd() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) gradients_jacobi() (qmctorch.wavefunction.slater_jastrow.SlaterJastrow method) (qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method) (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterJastrow method) (qmctorch.wavefunction.SlaterJastrowBackFlow method) (qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) gto2sto() (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)

H

Hamiltonian (class in qmctorch.sampler) (class in qmctorch.sampler.hamiltonian)

Harmonics (class in qmctorch.wavefunction.orbitals.spherical_harmonics) haschildren() (in module qmctorch.utils.hdf5_utils)

I

init_plams() (qmctorch.scf.calculator.adf.CalculatorADF method) (qmctorch.scf.calculator.CalculatorADF method) initialize() (qmctorch.sampler.walkers.Walkers method) insert_data() (in module qmctorch.utils.hdf5_utils) insert_default() (in module qmctorch.utils.hdf5_utils) insert_group() (in module qmctorch.utils.hdf5_utils) insert_list() (in module qmctorch.utils.hdf5_utils) insert_none() (in module qmctorch.utils.hdf5_utils) insert_numpy() (in module qmctorch.utils.hdf5_utils) insert_object() (in module qmctorch.utils.hdf5_utils) insert_torch_parameter() (in module qmctorch.utils.hdf5_utils) insert_torch_tensor() (in module qmctorch.utils.hdf5_utils) insert_tuple() (in module qmctorch.utils.hdf5_utils) insert_type() (in module qmctorch.utils.hdf5_utils)

integrated_autocorrelation_time() (in module qmctorch.utils.stat_utils) interpolate_irreg_grid() (in module qmctorch.utils.interpolate) interpolate_mo_irreg_grid() (qmctorch.utils.interpolate.InterpolateMolecularOrbitals method) (qmctorch.utils.InterpolateMolecularOrbitals method) interpolate_mo_reg_grid() (qmctorch.utils.interpolate.InterpolateMolecularOrbitals method) (qmctorch.utils.InterpolateMolecularOrbitals method) interpolate_reg_grid() (in module qmctorch.utils.interpolate) InterpolateAtomicOrbitals (class in qmctorch.utils) (class in qmctorch.utils.interpolate) InterpolateMolecularOrbitals (class in qmctorch.utils) (class in qmctorch.utils.interpolate) interpolator_irreg_grid() (in module qmctorch.utils.interpolate) interpolator_reg_grid() (in module qmctorch.utils.interpolate) is_even() (in module qmctorch.utils.interpolate) isgroup() (in module qmctorch.utils.hdf5_utils)

J

jastrow_factor_derivative() (qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron.JastrowFactorElectronElectron method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) (qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei.JastrowFactorElectronNuclei method) jastrow_factor_second_derivative() (qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron.JastrowFactorElectronElectron method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) (qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei.JastrowFactorElectronNuclei method) jastrow_factor_second_derivative_auto() (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method)

JastrowFactorCombinedTerms (class in qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms) JastrowFactorElectronElectron (class in qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron) JastrowFactorElectronElectronNuclei (class in qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei) JastrowFactorElectronNuclei (class in qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei) JastrowKernelElectronElectronBase (class in qmctorch.wavefunction.jastrows.elec_elec.kernels.jastrow_kernel_electron_electron_base) JastrowKernelElectronElectronNucleiBase (class in qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base) JastrowKernelElectronNucleiBase (class in qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base)

K

kinetic_energy_autograd() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) kinetic_energy_jacobi() (qmctorch.wavefunction.slater_jastrow.SlaterJastrow method) (qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method) (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterJastrow method) (qmctorch.wavefunction.SlaterJastrowBackFlow method) (qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)

L

load() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) load_checkpoint() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) load_data() (in module qmctorch.utils.hdf5_utils) load_from_hdf5() (in module qmctorch.utils) (in module qmctorch.utils.hdf5_utils) load_group() (in module qmctorch.utils.hdf5_utils) load_object() (in module qmctorch.utils.hdf5_utils) local_energy() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) log_data() (qmctorch.sampler.Metropolis method) (qmctorch.sampler.metropolis.Metropolis method) (qmctorch.scf.Molecule method) (qmctorch.scf.molecule.Molecule method) (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)

log_data_opt() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) log_func() (qmctorch.sampler.Hamiltonian static method) (qmctorch.sampler.hamiltonian.Hamiltonian static method) logd() (in module qmctorch.solver.solver_mpi) logspace() (in module qmctorch.utils.interpolate) lookup_cast() (in module qmctorch.utils.hdf5_utils) Loss (class in qmctorch.utils) (class in qmctorch.utils.torch_utils)

M

metric_average() (qmctorch.solver.solver_mpi.SolverMPI static method) (qmctorch.solver.SolverMPI static method) Metropolis (class in qmctorch.sampler) (class in qmctorch.sampler.metropolis) module qmctorch qmctorch.sampler qmctorch.sampler.generalized_metropolis qmctorch.sampler.hamiltonian qmctorch.sampler.metropolis qmctorch.sampler.sampler_base qmctorch.sampler.walkers qmctorch.scf qmctorch.scf.calculator qmctorch.scf.calculator.adf qmctorch.scf.calculator.calculator_base qmctorch.scf.calculator.pyscf qmctorch.scf.molecule qmctorch.solver qmctorch.solver.solver qmctorch.solver.solver_base qmctorch.solver.solver_mpi qmctorch.utils qmctorch.utils.algebra_utils qmctorch.utils.hdf5_utils qmctorch.utils.interpolate qmctorch.utils.plot_data qmctorch.utils.stat_utils qmctorch.utils.torch_utils qmctorch.wavefunction qmctorch.wavefunction.jastrows qmctorch.wavefunction.jastrows.distance qmctorch.wavefunction.jastrows.distance.electron_electron_distance qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance qmctorch.wavefunction.jastrows.distance.scaling qmctorch.wavefunction.jastrows.elec_elec qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron qmctorch.wavefunction.jastrows.elec_elec.kernels qmctorch.wavefunction.jastrows.elec_elec.kernels.fully_connected_jastrow_kernel qmctorch.wavefunction.jastrows.elec_elec.kernels.jastrow_kernel_electron_electron_base qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel qmctorch.wavefunction.jastrows.elec_elec.orbital_dependent_jastrow_kernel qmctorch.wavefunction.jastrows.elec_elec_nuclei qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.fully_connected_jastrow_kernel qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base qmctorch.wavefunction.jastrows.elec_nuclei qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei qmctorch.wavefunction.jastrows.elec_nuclei.kernels qmctorch.wavefunction.jastrows.elec_nuclei.kernels.fully_connected_jastrow_kernel qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms qmctorch.wavefunction.orbitals qmctorch.wavefunction.orbitals.atomic_orbitals qmctorch.wavefunction.orbitals.atomic_orbitals_backflow qmctorch.wavefunction.orbitals.atomic_orbitals_orbital_dependent_backflow qmctorch.wavefunction.orbitals.backflow qmctorch.wavefunction.orbitals.backflow.backflow_transformation qmctorch.wavefunction.orbitals.backflow.kernels qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_autodiff_inverse qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_base qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_fully_connected qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_inverse qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_power_sum qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_square qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_kernel qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_transformation qmctorch.wavefunction.orbitals.norm_orbital qmctorch.wavefunction.orbitals.radial_functions qmctorch.wavefunction.orbitals.spherical_harmonics qmctorch.wavefunction.pooling qmctorch.wavefunction.pooling.orbital_configurations qmctorch.wavefunction.pooling.orbital_projector qmctorch.wavefunction.pooling.slater_pooling qmctorch.wavefunction.slater_combined_jastrow qmctorch.wavefunction.slater_jastrow qmctorch.wavefunction.slater_jastrow_backflow qmctorch.wavefunction.slater_jastrow_base qmctorch.wavefunction.slater_orbital_dependent_jastrow qmctorch.wavefunction.wf_base

Molecule (class in qmctorch.scf) (class in qmctorch.scf.molecule) move() (qmctorch.sampler.generalized_metropolis.GeneralizedMetropolis method) (qmctorch.sampler.GeneralizedMetropolis method) (qmctorch.sampler.Metropolis method) (qmctorch.sampler.metropolis.Metropolis method)

N

norm_gaussian_cartesian() (in module qmctorch.wavefunction.orbitals.norm_orbital) norm_gaussian_spherical() (in module qmctorch.wavefunction.orbitals.norm_orbital) norm_slater_cartesian() (in module qmctorch.wavefunction.orbitals.norm_orbital) norm_slater_spherical() (in module qmctorch.wavefunction.orbitals.norm_orbital) normalize_columns() (qmctorch.scf.calculator.calculator_base.CalculatorBase static method) (qmctorch.scf.calculator.CalculatorBase static method)

nuclear_potential() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) nuclear_repulsion() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method)

O

op_multiexcitation() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling static method) op_single() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling static method) op_squared_multiexcitation() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling static method) op_squared_single() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling static method) operator() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) operator_explicit() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) operator_ground_state() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) operator_single_double() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) operator_unique_single_double() (qmctorch.wavefunction.pooling.slater_pooling.SlaterPooling method) optimization_step() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method)

OrbitalConfigurations (class in qmctorch.wavefunction.pooling.orbital_configurations) OrbitalDependentBackFlowKernel (class in qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_kernel) OrbitalDependentBackFlowTransformation (class in qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_transformation) OrbitalDependentJastrowKernel (class in qmctorch.wavefunction.jastrows.elec_elec.orbital_dependent_jastrow_kernel) OrbitalProjector (class in qmctorch.wavefunction.pooling.orbital_projector) ordered_jastrow() (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) OrthoReg (class in qmctorch.utils) (class in qmctorch.utils.torch_utils)

P

PadeJastrowKernel (class in qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel) (class in qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel) PadeJastrowPolynomialKernel (class in qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel) partial_derivative() (qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron.JastrowFactorElectronElectron method) (qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei.JastrowFactorElectronElectronNuclei method) pdf() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) plot_block() (in module qmctorch.utils) (in module qmctorch.utils.plot_data) plot_blocking_energy() (in module qmctorch.utils.plot_data) plot_correlation_coefficient() (in module qmctorch.utils.plot_data) plot_correlation_time() (in module qmctorch.utils) (in module qmctorch.utils.plot_data) plot_data() (in module qmctorch.utils) (in module qmctorch.utils.plot_data) plot_energy() (in module qmctorch.utils) (in module qmctorch.utils.plot_data) plot_integrated_autocorrelation_time() (in module qmctorch.utils.plot_data) plot_walkers_traj() (in module qmctorch.utils) (in module qmctorch.utils.plot_data)

pos2cmo() (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) pos2mo() (qmctorch.wavefunction.slater_jastrow.SlaterJastrow method) (qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method) (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method) (qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method) (qmctorch.wavefunction.SlaterJastrow method) (qmctorch.wavefunction.SlaterJastrowBackFlow method) (qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method) (qmctorch.wavefunction.SlaterOrbitalDependentJastrow method) prepare_optimization() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) print_insert_error() (in module qmctorch.utils.hdf5_utils) print_insert_type_error() (in module qmctorch.utils.hdf5_utils) print_load_error() (in module qmctorch.utils.hdf5_utils) print_observable() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) print_parameters() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) print_total_energy() (qmctorch.scf.Molecule method) (qmctorch.scf.molecule.Molecule method)

Q

qmctorch module qmctorch.sampler module qmctorch.sampler.generalized_metropolis module qmctorch.sampler.hamiltonian module qmctorch.sampler.metropolis module qmctorch.sampler.sampler_base module qmctorch.sampler.walkers module qmctorch.scf module qmctorch.scf.calculator module qmctorch.scf.calculator.adf module qmctorch.scf.calculator.calculator_base module qmctorch.scf.calculator.pyscf module qmctorch.scf.molecule module qmctorch.solver module qmctorch.solver.solver module qmctorch.solver.solver_base module qmctorch.solver.solver_mpi module qmctorch.utils module qmctorch.utils.algebra_utils module qmctorch.utils.hdf5_utils module qmctorch.utils.interpolate module qmctorch.utils.plot_data module qmctorch.utils.stat_utils module qmctorch.utils.torch_utils module qmctorch.wavefunction module qmctorch.wavefunction.jastrows module qmctorch.wavefunction.jastrows.distance module qmctorch.wavefunction.jastrows.distance.electron_electron_distance module qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance module qmctorch.wavefunction.jastrows.distance.scaling module qmctorch.wavefunction.jastrows.elec_elec module qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron module qmctorch.wavefunction.jastrows.elec_elec.kernels module qmctorch.wavefunction.jastrows.elec_elec.kernels.fully_connected_jastrow_kernel module qmctorch.wavefunction.jastrows.elec_elec.kernels.jastrow_kernel_electron_electron_base module qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel module qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel module qmctorch.wavefunction.jastrows.elec_elec.orbital_dependent_jastrow_kernel module qmctorch.wavefunction.jastrows.elec_elec_nuclei module

qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei module qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels module qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.fully_connected_jastrow_kernel module qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base module qmctorch.wavefunction.jastrows.elec_nuclei module qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei module qmctorch.wavefunction.jastrows.elec_nuclei.kernels module qmctorch.wavefunction.jastrows.elec_nuclei.kernels.fully_connected_jastrow_kernel module qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base module qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel module qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms module qmctorch.wavefunction.orbitals module qmctorch.wavefunction.orbitals.atomic_orbitals module qmctorch.wavefunction.orbitals.atomic_orbitals_backflow module qmctorch.wavefunction.orbitals.atomic_orbitals_orbital_dependent_backflow module qmctorch.wavefunction.orbitals.backflow module qmctorch.wavefunction.orbitals.backflow.backflow_transformation module qmctorch.wavefunction.orbitals.backflow.kernels module qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_autodiff_inverse module qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_base module qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_fully_connected module qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_inverse module qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_power_sum module qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_square module qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_kernel module qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_transformation module qmctorch.wavefunction.orbitals.norm_orbital module qmctorch.wavefunction.orbitals.radial_functions module qmctorch.wavefunction.orbitals.spherical_harmonics module qmctorch.wavefunction.pooling module qmctorch.wavefunction.pooling.orbital_configurations module qmctorch.wavefunction.pooling.orbital_projector module qmctorch.wavefunction.pooling.slater_pooling module qmctorch.wavefunction.slater_combined_jastrow module qmctorch.wavefunction.slater_jastrow module qmctorch.wavefunction.slater_jastrow_backflow module qmctorch.wavefunction.slater_jastrow_base module qmctorch.wavefunction.slater_orbital_dependent_jastrow module qmctorch.wavefunction.wf_base module

R

radial_gaussian() (in module qmctorch.wavefunction.orbitals.radial_functions) radial_gaussian_pure() (in module qmctorch.wavefunction.orbitals.radial_functions) radial_slater() (in module qmctorch.wavefunction.orbitals.radial_functions) radial_slater_pure() (in module qmctorch.wavefunction.orbitals.radial_functions) read_array() (qmctorch.scf.calculator.adf.CalculatorADF static method) (qmctorch.scf.calculator.CalculatorADF static method) register_extra_attributes() (in module qmctorch.utils) (in module qmctorch.utils.hdf5_utils) resample() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) restore_sampling_parameters() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) return_required_data() (in module qmctorch.wavefunction.orbitals.radial_functions)

run() (qmctorch.scf.calculator.adf.CalculatorADF method) (qmctorch.scf.calculator.calculator_base.CalculatorBase method) (qmctorch.scf.calculator.CalculatorADF method) (qmctorch.scf.calculator.CalculatorBase method) (qmctorch.scf.calculator.CalculatorPySCF method) (qmctorch.scf.calculator.pyscf.CalculatorPySCF method) (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.solver_mpi.SolverMPI method) (qmctorch.solver.SolverBase method) (qmctorch.solver.SolverMPI method) run_epochs() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method)

S

safe_sqrt() (qmctorch.wavefunction.jastrows.distance.electron_electron_distance.ElectronElectronDistance method) SamplerBase (class in qmctorch.sampler) (class in qmctorch.sampler.sampler_base) sampling_error() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method) sampling_traj() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) sanity_check() (qmctorch.wavefunction.pooling.orbital_configurations.OrbitalConfigurations method) save_checkpoint() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) save_data() (qmctorch.scf.calculator.calculator_base.CalculatorBase method) (qmctorch.scf.calculator.CalculatorBase method) (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) save_sampling_parameters() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) save_traj() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method) set_params_requires_grad() (qmctorch.solver.Solver method) (qmctorch.solver.solver.Solver method) set_torch_double_precision() (in module qmctorch.utils) (in module qmctorch.utils.torch_utils) set_torch_single_precision() (in module qmctorch.utils) (in module qmctorch.utils.torch_utils) set_variational_weights() (qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_polynomial_kernel.PadeJastrowPolynomialKernel method)

single_point() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.solver_mpi.SolverMPI method) (qmctorch.solver.SolverBase method) (qmctorch.solver.SolverMPI method) SlaterJastrow (class in qmctorch.wavefunction) (class in qmctorch.wavefunction.slater_jastrow) SlaterJastrowBackFlow (class in qmctorch.wavefunction) (class in qmctorch.wavefunction.slater_jastrow_backflow) SlaterJastrowBase (class in qmctorch.wavefunction.slater_jastrow_base) SlaterManyBodyJastrow (class in qmctorch.wavefunction) (class in qmctorch.wavefunction.slater_combined_jastrow) SlaterManyBodyJastrowBackflow (class in qmctorch.wavefunction) SlaterOrbitalDependentJastrow (class in qmctorch.wavefunction) (class in qmctorch.wavefunction.slater_orbital_dependent_jastrow) SlaterPooling (class in qmctorch.wavefunction.pooling.slater_pooling) Solver (class in qmctorch.solver) (class in qmctorch.solver.solver) SolverBase (class in qmctorch.solver) (class in qmctorch.solver.solver_base) SolverMPI (class in qmctorch.solver) (class in qmctorch.solver.solver_mpi) SphericalHarmonics() (in module qmctorch.wavefunction.orbitals.spherical_harmonics) split_orbitals() (qmctorch.wavefunction.pooling.orbital_projector.OrbitalProjector method) store_observable() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method)

T

track_observable() (qmctorch.solver.solver_base.SolverBase method) (qmctorch.solver.SolverBase method)

trans() (qmctorch.sampler.generalized_metropolis.GeneralizedMetropolis method) (qmctorch.sampler.GeneralizedMetropolis method)

U

update() (qmctorch.wavefunction.orbitals.atomic_orbitals.AtomicOrbitals method)

update_mo_coeffs() (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)

V

variance() (qmctorch.wavefunction.WaveFunction method) (qmctorch.wavefunction.wf_base.WaveFunction method)

W

Walkers (class in qmctorch.sampler.walkers)

WaveFunction (class in qmctorch.wavefunction) (class in qmctorch.wavefunction.wf_base)