Subpackages

• qmctorch.sampler package
  • Submodules
    • qmctorch.sampler.generalized_metropolis module
      • GeneralizedMetropolis
    • qmctorch.sampler.hamiltonian module
      • Hamiltonian
    • qmctorch.sampler.metropolis module
      • Metropolis
    • qmctorch.sampler.sampler_base module
      • SamplerBase
    • qmctorch.sampler.walkers module
      • Walkers
  • Module contents
    • SamplerBase
      • SamplerBase.get_sampling_size()
    • Metropolis
      • Metropolis.log_data()
      • Metropolis.configure_move()
      • Metropolis.move()
    • Hamiltonian
      • Hamiltonian.get_grad()
      • Hamiltonian.log_func()
    • GeneralizedMetropolis
      • GeneralizedMetropolis.move()
      • GeneralizedMetropolis.trans()
      • GeneralizedMetropolis.get_drift()
• qmctorch.scf package
  • Subpackages
    • qmctorch.scf.calculator package
      • Submodules
      • Module contents
  • Submodules
    • qmctorch.scf.molecule module
      • Molecule
  • Module contents
    • Molecule
      • Molecule.log_data()
      • Molecule.domain()
      • Molecule.print_total_energy()
      • Molecule.get_total_energy()
• qmctorch.solver package
  • Submodules
    • qmctorch.solver.solver_base module
      • SolverBase
  • Module contents
    • SolverBase
      • SolverBase.configure_resampling()
      • SolverBase.track_observable()
      • SolverBase.store_observable()
      • SolverBase.print_observable()
      • SolverBase.resample()
      • SolverBase.single_point()
      • SolverBase.save_checkpoint()
      • SolverBase.load_checkpoint()
      • SolverBase.sampling_traj()
      • SolverBase.print_parameters()
      • SolverBase.optimization_step()
      • SolverBase.save_traj()
      • SolverBase.run()
      • SolverBase.log_data()
    • Solver
      • Solver.configure()
      • Solver.set_params_requires_grad()
      • Solver.freeze_parameters()
      • Solver.save_sampling_parameters()
      • Solver.restore_sampling_parameters()
      • Solver.geo_opt()
      • Solver.run()
      • Solver.prepare_optimization()
      • Solver.save_data()
      • Solver.run_epochs()
      • Solver.evaluate_grad_auto()
      • Solver.evaluate_grad_manual()
      • Solver.log_data_opt()
    • SolverMPI
      • SolverMPI.run()
      • SolverMPI.single_point()
      • SolverMPI.metric_average()
• qmctorch.utils package
  • Submodules
    • qmctorch.utils.algebra_utils module
      • btrace()
      • bproj()
      • bdet2()
      • BatchDeterminant
    • qmctorch.utils.hdf5_utils module
      • print_insert_error()
      • print_insert_type_error()
      • print_load_error()
      • load_from_hdf5()
      • load_object()
      • load_group()
      • load_data()
      • cast_loaded_data()
      • bytes2str()
      • lookup_cast()
      • isgroup()
      • dump_to_hdf5()
      • insert_object()
      • insert_group()
      • insert_data()
      • insert_type()
      • insert_default()
      • insert_list()
      • insert_tuple()
      • insert_numpy()
      • insert_torch_tensor()
      • insert_torch_parameter()
      • insert_none()
      • haschildren()
      • children()
      • get_children_names()
      • get_child_object()
      • add_group_attr()
      • register_extra_attributes()
    • qmctorch.utils.interpolate module
      • InterpolateMolecularOrbitals
      • InterpolateAtomicOrbitals
      • get_boundaries()
      • get_reg_grid()
      • interpolator_reg_grid()
      • interpolate_reg_grid()
      • is_even()
      • logspace()
      • get_log_grid()
      • interpolator_irreg_grid()
      • interpolate_irreg_grid()
    • qmctorch.utils.plot_data module
      • plot_energy()
      • plot_data()
      • plot_walkers_traj()
      • plot_correlation_coefficient()
      • plot_integrated_autocorrelation_time()
      • plot_blocking_energy()
      • plot_correlation_time()
      • plot_block()
    • qmctorch.utils.stat_utils module
      • blocking()
      • correlation_coefficient()
      • integrated_autocorrelation_time()
      • fit_correlation_coefficient()
    • qmctorch.utils.torch_utils module
      • set_torch_double_precision()
      • set_torch_single_precision()
      • fast_power()
      • gradients()
      • diagonal_hessian()
      • DataSet
      • Loss
      • OrthoReg
  • Module contents
    • plot_energy()
    • plot_data()
    • plot_block()
    • plot_walkers_traj()
    • plot_correlation_time()
    • set_torch_double_precision()
    • set_torch_single_precision()
    • DataSet
    • Loss
      • Loss.forward()
      • Loss.get_grad_mode()
      • Loss.get_clipping_mask()
      • Loss.get_sampling_weights()
    • OrthoReg
      • OrthoReg.forward()
    • dump_to_hdf5()
    • load_from_hdf5()
    • bytes2str()
    • register_extra_attributes()
    • fast_power()
    • InterpolateMolecularOrbitals
      • InterpolateMolecularOrbitals.get_mo_max_index()
      • InterpolateMolecularOrbitals.interpolate_mo_irreg_grid()
      • InterpolateMolecularOrbitals.interpolate_mo_reg_grid()
    • InterpolateAtomicOrbitals
      • InterpolateAtomicOrbitals.get_interpolator()
    • btrace()
    • bdet2()
    • bproj()
    • diagonal_hessian()
    • gradients()
• qmctorch.wavefunction package
  • Subpackages
    • qmctorch.wavefunction.jastrows package
      • Subpackages
      • Submodules
      • Module contents
    • qmctorch.wavefunction.orbitals package
      • Subpackages
      • Submodules
      • Module contents
    • qmctorch.wavefunction.pooling package
      • Submodules
      • Module contents
  • Submodules
    • qmctorch.wavefunction.slater_combined_jastrow module
      • SlaterManyBodyJastrow
    • qmctorch.wavefunction.slater_jastrow module
      • SlaterJastrow
    • qmctorch.wavefunction.slater_jastrow_backflow module
      • SlaterJastrowBackFlow
    • qmctorch.wavefunction.slater_jastrow_base module
      • SlaterJastrowBase
    • qmctorch.wavefunction.slater_orbital_dependent_jastrow module
      • SlaterOrbitalDependentJastrow
    • qmctorch.wavefunction.wf_base module
      • WaveFunction
  • Module contents
    • WaveFunction
      • WaveFunction.forward()
      • WaveFunction.electronic_potential()
      • WaveFunction.nuclear_potential()
      • WaveFunction.nuclear_repulsion()
      • WaveFunction.gradients_autograd()
      • WaveFunction.kinetic_energy_autograd()
      • WaveFunction.local_energy()
      • WaveFunction.energy()
      • WaveFunction.variance()
      • WaveFunction.sampling_error()
      • WaveFunction.pdf()
      • WaveFunction.get_number_parameters()
      • WaveFunction.load()
    • SlaterJastrow
      • SlaterJastrow.forward()
      • SlaterJastrow.ao2mo()
      • SlaterJastrow.pos2mo()
      • SlaterJastrow.kinetic_energy_jacobi()
      • SlaterJastrow.gradients_jacobi()
      • SlaterJastrow.get_kinetic_operator()
    • SlaterManyBodyJastrow
    • SlaterJastrowBackFlow
      • SlaterJastrowBackFlow.forward()
      • SlaterJastrowBackFlow.ao2mo()
      • SlaterJastrowBackFlow.pos2mo()
      • SlaterJastrowBackFlow.kinetic_energy_jacobi()
      • SlaterJastrowBackFlow.gradients_jacobi()
    • SlaterOrbitalDependentJastrow
      • SlaterOrbitalDependentJastrow.ordered_jastrow()
      • SlaterOrbitalDependentJastrow.forward()
      • SlaterOrbitalDependentJastrow.ao2mo()
      • SlaterOrbitalDependentJastrow.ao2cmo()
      • SlaterOrbitalDependentJastrow.pos2mo()
      • SlaterOrbitalDependentJastrow.pos2cmo()
      • SlaterOrbitalDependentJastrow.kinetic_energy_jacobi()
      • SlaterOrbitalDependentJastrow.gradients_jacobi()
      • SlaterOrbitalDependentJastrow.get_hessian_operator()
      • SlaterOrbitalDependentJastrow.get_gradient_operator()
    • SlaterManyBodyJastrowBackflow
      • SlaterManyBodyJastrowBackflow.forward()
      • SlaterManyBodyJastrowBackflow.ao2mo()
      • SlaterManyBodyJastrowBackflow.pos2mo()
      • SlaterManyBodyJastrowBackflow.kinetic_energy_jacobi()
      • SlaterManyBodyJastrowBackflow.gradients_jacobi()

Module contents

Documentation about QMCTorch