Subpackages
- qmctorch.sampler package
- qmctorch.scf package
- qmctorch.solver package
- Submodules
- 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
- 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()
DataSet
Loss
OrthoReg
DataLoader
add_group_attr()
dump_to_hdf5()
load_from_hdf5()
bytes2str()
register_extra_attributes()
fast_power()
InterpolateMolecularOrbitals
InterpolateAtomicOrbitals
btrace()
bdet2()
bproj()
diagonal_hessian()
gradients()
blocking()
correlation_coefficient()
integrated_autocorrelation_time()
- Submodules
- qmctorch.wavefunction package
- Subpackages
- Submodules
- 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_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()
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()
Module contents
Documentation about QMCTorch