qmctorch package

Subpackages

• qmctorch.ase package
  • Subpackages
    • qmctorch.ase.optimizer package
      • Submodules
      • qmctorch.ase.optimizer.torch_optim module
      • Module contents
  • Submodules
  • qmctorch.ase.ase module
  • Module contents
• qmctorch.sampler package
  • Submodules
  • qmctorch.sampler.generalized_metropolis module
    • GeneralizedMetropolis
      • GeneralizedMetropolis.move()
      • GeneralizedMetropolis.trans()
      • GeneralizedMetropolis.get_drift()
  • qmctorch.sampler.hamiltonian module
    • Hamiltonian
      • Hamiltonian.get_grad()
      • Hamiltonian.log_func()
  • qmctorch.sampler.metropolis module
    • Metropolis
      • Metropolis.log_data()
      • Metropolis.log_func()
      • Metropolis.configure_move()
      • Metropolis.move()
  • qmctorch.sampler.metropolis_hasting module
  • qmctorch.sampler.pints_sampler module
  • qmctorch.sampler.sampler_base module
    • SamplerBase
      • SamplerBase.get_sampling_size()
  • qmctorch.sampler.symmetry module
  • qmctorch.sampler.walkers module
    • Walkers
      • Walkers.initialize()
  • Module contents
• qmctorch.scf package
  • Subpackages
    • qmctorch.scf.calculator package
      • Submodules
      • qmctorch.scf.calculator.adf module
      • qmctorch.scf.calculator.calculator_base module
      • qmctorch.scf.calculator.pyscf module
      • Module contents
  • Submodules
  • qmctorch.scf.molecule module
    • Molecule
      • Molecule.log_data()
      • Molecule.domain()
      • Molecule.print_total_energy()
      • Molecule.get_total_energy()
  • Module contents
    • Molecule
      • Molecule.log_data()
      • Molecule.domain()
      • Molecule.print_total_energy()
      • Molecule.get_total_energy()
• qmctorch.solver package
  • Submodules
  • qmctorch.solver.loss module
  • qmctorch.solver.solver module
  • qmctorch.solver.solver_base module
  • Module contents
• qmctorch.utils package
  • Submodules
  • qmctorch.utils.algebra_utils module
    • btrace()
    • bproj()
    • bdet2()
    • double_factorial()
    • BatchDeterminant
      • BatchDeterminant.forward()
      • BatchDeterminant.backward()
  • qmctorch.utils.constants module
  • 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
      • InterpolateMolecularOrbitals.get_mo_max_index()
      • InterpolateMolecularOrbitals.interpolate_mo_irreg_grid()
      • InterpolateMolecularOrbitals.interpolate_mo_reg_grid()
    • InterpolateAtomicOrbitals
      • InterpolateAtomicOrbitals.get_interpolator()
    • 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.provenance module
    • get_git_tag()
  • 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()
    • hessian()
    • diagonal_hessian()
    • DataSet
    • DataLoader
  • Module contents
    • set_torch_double_precision()
    • set_torch_single_precision()
    • DataSet
    • DataLoader
    • add_group_attr()
    • 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()
    • hessian()
    • blocking()
    • correlation_coefficient()
    • integrated_autocorrelation_time()
    • get_git_tag()
• qmctorch.wavefunction package
  • Subpackages
    • qmctorch.wavefunction.jastrows package
      • Subpackages
      • Submodules
      • qmctorch.wavefunction.jastrows.combine_jastrow module
      • qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms module
      • Module contents
    • qmctorch.wavefunction.orbitals package
      • Subpackages
      • Submodules
      • qmctorch.wavefunction.orbitals.atomic_orbitals module
      • qmctorch.wavefunction.orbitals.atomic_orbitals_backflow module
      • qmctorch.wavefunction.orbitals.molecular_orbitals module
      • qmctorch.wavefunction.orbitals.norm_orbital module
      • qmctorch.wavefunction.orbitals.radial_functions module
      • qmctorch.wavefunction.orbitals.spherical_harmonics module
      • Module contents
    • qmctorch.wavefunction.pooling package
      • Submodules
      • qmctorch.wavefunction.pooling.orbital_configurations module
      • qmctorch.wavefunction.pooling.orbital_projector module
      • qmctorch.wavefunction.pooling.slater_pooling module
      • Module contents
  • Submodules
  • qmctorch.wavefunction.slater_jastrow module
    • SlaterJastrow
      • SlaterJastrow.init_atomic_orb()
      • SlaterJastrow.init_molecular_orb()
      • SlaterJastrow.init_config()
      • SlaterJastrow.init_slater_det_calculator()
      • SlaterJastrow.init_fc_layer()
      • SlaterJastrow.init_jastrow()
      • SlaterJastrow.set_combined_jastrow()
      • SlaterJastrow.init_kinetic()
      • SlaterJastrow.forward()
      • SlaterJastrow.ao2mo()
      • SlaterJastrow.pos2mo()
      • SlaterJastrow.kinetic_energy_jacobi()
      • SlaterJastrow.gradients_jacobi()
      • SlaterJastrow.get_kinetic_operator()
      • SlaterJastrow.kinetic_energy_jacobi_backflow()
      • SlaterJastrow.gradients_jacobi_backflow()
      • SlaterJastrow.log_data()
      • SlaterJastrow.update_mo_coeffs()
      • SlaterJastrow.geometry()
      • SlaterJastrow.gto2sto()
  • qmctorch.wavefunction.wf_base module
    • 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()
  • 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.init_atomic_orb()
      • SlaterJastrow.init_molecular_orb()
      • SlaterJastrow.init_config()
      • SlaterJastrow.init_slater_det_calculator()
      • SlaterJastrow.init_fc_layer()
      • SlaterJastrow.init_jastrow()
      • SlaterJastrow.set_combined_jastrow()
      • SlaterJastrow.init_kinetic()
      • SlaterJastrow.forward()
      • SlaterJastrow.ao2mo()
      • SlaterJastrow.pos2mo()
      • SlaterJastrow.kinetic_energy_jacobi()
      • SlaterJastrow.gradients_jacobi()
      • SlaterJastrow.get_kinetic_operator()
      • SlaterJastrow.kinetic_energy_jacobi_backflow()
      • SlaterJastrow.gradients_jacobi_backflow()
      • SlaterJastrow.log_data()
      • SlaterJastrow.update_mo_coeffs()
      • SlaterJastrow.geometry()
      • SlaterJastrow.gto2sto()

Module contents

Documentation about QMCTorch