QMCTorch
latest
QMCTorch
Installation
Quantum Monte Carlo: a 1 min introduction
Wave Function ansatz in QMCTorch
Exploring the results with h5web
Tutorial
Create a molecule
Sampling and Energy Calculation of a Water Molecule
Wave Function Optimization
Geometry Optimization
Single GPU Support
Advanced Tutorial
Correlation and Blocking
Creating your own Jastrow Factor
Creating your own Backflow transformation
Multi CPUS/GPUs support with Horovod
API
Subpackages
Module contents
QMCTorch
Docs
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Index
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W
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.SlaterJastrow method)
(qmctorch.wavefunction.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method)
(qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)
(qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)
(qmctorch.wavefunction.slater_orbital_dependent_jastrow.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.SlaterJastrow method)
(qmctorch.wavefunction.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method)
(qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)
(qmctorch.wavefunction.WaveFunction 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.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.SlaterOrbitalDependentJastrow method)
(qmctorch.wavefunction.slater_orbital_dependent_jastrow.SlaterOrbitalDependentJastrow method)
get_hessian_operator() (qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)
(qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)
(qmctorch.wavefunction.slater_orbital_dependent_jastrow.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.CalculatorADF method)
(qmctorch.scf.calculator.CalculatorADF2019 method)
(qmctorch.scf.calculator.adf.CalculatorADF2019 method)
get_plams_settings() (qmctorch.scf.calculator.adf.CalculatorADF method)
(qmctorch.scf.calculator.CalculatorADF method)
(qmctorch.scf.calculator.CalculatorADF2019 method)
(qmctorch.scf.calculator.adf.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.SlaterJastrow method)
(qmctorch.wavefunction.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method)
(qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)
(qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)
(qmctorch.wavefunction.slater_orbital_dependent_jastrow.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.SlaterJastrow method)
(qmctorch.wavefunction.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method)
(qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)
(qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)
(qmctorch.wavefunction.slater_orbital_dependent_jastrow.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.SolverBase method)
(qmctorch.solver.solver_base.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)
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.SlaterJastrow method)
(qmctorch.wavefunction.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.SlaterManyBodyJastrowBackflow method)
(qmctorch.wavefunction.SlaterOrbitalDependentJastrow method)
(qmctorch.wavefunction.slater_jastrow_backflow.SlaterJastrowBackFlow method)
(qmctorch.wavefunction.slater_jastrow_base.SlaterJastrowBase method)
(qmctorch.wavefunction.slater_orbital_dependent_jastrow.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.CalculatorADF method)
(qmctorch.scf.calculator.CalculatorBase method)
(qmctorch.scf.calculator.CalculatorPySCF method)
(qmctorch.scf.calculator.calculator_base.CalculatorBase method)
(qmctorch.scf.calculator.pyscf.CalculatorPySCF method)
(qmctorch.solver.Solver method)
(qmctorch.solver.SolverBase method)
(qmctorch.solver.SolverMPI method)
(qmctorch.solver.solver.Solver method)
(qmctorch.solver.solver_base.SolverBase method)
(qmctorch.solver.solver_mpi.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.SolverBase method)
(qmctorch.solver.SolverMPI method)
(qmctorch.solver.solver_mpi.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)
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