Subpackages
- qmctorch.sampler package
- qmctorch.scf package
- qmctorch.solver package
- Submodules
- Module contents
SolverBaseSolverBase.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()
SolverSolver.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
- qmctorch.utils package
- Submodules
- qmctorch.utils.algebra_utils 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
- qmctorch.utils.plot_data module
- qmctorch.utils.stat_utils module
- qmctorch.utils.torch_utils module
- Module contents
set_torch_double_precision()set_torch_single_precision()DataSetLossOrthoRegDataLoaderadd_group_attr()dump_to_hdf5()load_from_hdf5()bytes2str()register_extra_attributes()fast_power()InterpolateMolecularOrbitalsInterpolateAtomicOrbitalsbtrace()bdet2()bproj()diagonal_hessian()gradients()blocking()correlation_coefficient()integrated_autocorrelation_time()
- Submodules
- qmctorch.wavefunction package
- Subpackages
- Submodules
- Module contents
WaveFunctionWaveFunction.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()
SlaterJastrowSlaterJastrow.init_atomic_orb()SlaterJastrow.init_molecular_orb()SlaterJastrow.init_mo_mixer()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.get_mo_coeffs()SlaterJastrow.update_mo_coeffs()SlaterJastrow.geometry()SlaterJastrow.gto2sto()
SlaterOrbitalDependentJastrowSlaterOrbitalDependentJastrow.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()
Module contents
Documentation about QMCTorch