├── .editorconfig ├── .github ├── ISSUE_TEMPLATE │ ├── 00_bug_report.md │ ├── 10_feature_request.md │ └── 20_help_request.md └── workflows │ └── build.yml ├── .gitignore ├── .prospector.yml ├── .readthedocs.yaml ├── CHANGELOG.rst ├── CODE_OF_CONDUCT.rst ├── CONTRIBUTING.rst ├── LICENSE ├── MANIFEST.in ├── NOTICE ├── README.md ├── bin ├── qmctorch └── qmctorch_energy_plotter ├── docs ├── Makefile ├── conf.py ├── index.rst ├── notebooks │ ├── 10_run_on_collab.ipynb │ ├── 11_ase_calculator.ipynb │ ├── 12_Explore_results.ipynb │ ├── 1_Molecule.ipynb │ ├── 2_Sampling.ipynb │ ├── 3_Correlation.ipynb │ ├── 4_Wavefunction_optimization.ipynb │ ├── 5_Neural_Jastrow.ipynb │ ├── 6_Custom_Jastrow.ipynb │ ├── 7_Manybody_Jastrow.ipynb │ ├── 8_Custom_backflow.ipynb │ ├── 9_Single_GPU_support.ipynb │ ├── HLi.xyz │ ├── clean_notebooks.sh │ ├── h2.xyz │ ├── hdf5 │ │ ├── H2_adf_dzp.hdf5 │ │ ├── H2_adf_dzp_QMCTorch.hdf5 │ │ └── LiH_adf_dz.hdf5 │ └── water.xyz ├── pics │ ├── fcjastrow.png │ ├── qmc.png │ ├── qmctorch2.png │ ├── qmctorch_logo.png │ └── qmctorch_white.png ├── requirements.txt ├── rst │ ├── hdf5.rst │ ├── install.rst │ ├── qmc.rst │ └── qmctorch.rst └── source │ ├── modules.rst │ ├── qmctorch.ase.optimizer.rst │ ├── qmctorch.ase.rst │ ├── qmctorch.rst │ ├── qmctorch.sampler.rst │ ├── qmctorch.scf.calculator.rst │ ├── qmctorch.scf.rst │ ├── qmctorch.solver.rst │ ├── qmctorch.utils.rst │ ├── qmctorch.wavefunction.jastrows.distance.rst │ ├── qmctorch.wavefunction.jastrows.elec_elec.kernels.rst │ ├── qmctorch.wavefunction.jastrows.elec_elec.rst │ ├── qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.rst │ ├── qmctorch.wavefunction.jastrows.elec_elec_nuclei.rst │ ├── qmctorch.wavefunction.jastrows.elec_nuclei.kernels.rst │ ├── qmctorch.wavefunction.jastrows.elec_nuclei.rst │ ├── qmctorch.wavefunction.jastrows.rst │ ├── qmctorch.wavefunction.orbitals.backflow.kernels.rst │ ├── qmctorch.wavefunction.orbitals.backflow.rst │ ├── qmctorch.wavefunction.orbitals.rst │ ├── qmctorch.wavefunction.pooling.rst │ └── qmctorch.wavefunction.rst ├── paper ├── paper.bib ├── paper.md ├── qmctorch2.png └── qmctorch_results.png ├── qmctorch ├── __init__.py ├── __version__.py ├── ase │ ├── __init__.py │ ├── ase.py │ └── optimizer │ │ ├── __init__.py │ │ └── torch_optim.py ├── sampler │ ├── __init__.py │ ├── generalized_metropolis.py │ ├── hamiltonian.py │ ├── metropolis.py │ ├── metropolis_hasting.py │ ├── pints_sampler.py │ ├── sampler_base.py │ ├── symmetry.py │ └── walkers.py ├── scf │ ├── __init__.py │ ├── calculator │ │ ├── __init__.py │ │ ├── adf.py │ │ ├── atomicdata │ │ │ └── adf │ │ │ │ ├── CVB1 │ │ │ │ ├── B │ │ │ │ ├── Be │ │ │ │ ├── C │ │ │ │ ├── F │ │ │ │ ├── H │ │ │ │ ├── He │ │ │ │ ├── Li │ │ │ │ ├── N │ │ │ │ ├── Ne │ │ │ │ └── O │ │ │ │ ├── CVB2 │ │ │ │ ├── B │ │ │ │ ├── Be │ │ │ │ ├── C │ │ │ │ ├── F │ │ │ │ ├── H │ │ │ │ ├── He │ │ │ │ ├── Li │ │ │ │ ├── N │ │ │ │ ├── Ne │ │ │ │ └── O │ │ │ │ ├── CVB3 │ │ │ │ ├── B │ │ │ │ ├── Be │ │ │ │ ├── C │ │ │ │ ├── F │ │ │ │ ├── H │ │ │ │ ├── He │ │ │ │ ├── Li │ │ │ │ ├── N │ │ │ │ ├── Ne │ │ │ │ └── O │ │ │ │ ├── VB1 │ │ │ │ ├── B │ │ │ │ ├── Be │ │ │ │ ├── C │ │ │ │ ├── F │ │ │ │ ├── H │ │ │ │ ├── He │ │ │ │ ├── Li │ │ │ │ ├── N │ │ │ │ ├── Ne │ │ │ │ └── O │ │ │ │ ├── VB2 │ │ │ │ ├── B │ │ │ │ ├── Be │ │ │ │ ├── C │ │ │ │ ├── F │ │ │ │ ├── H │ │ │ │ ├── He │ │ │ │ ├── Li │ │ │ │ ├── N │ │ │ │ ├── Ne │ │ │ │ └── O │ │ │ │ └── VB3 │ │ │ │ ├── B │ │ │ │ ├── Be │ │ │ │ ├── C │ │ │ │ ├── F │ │ │ │ ├── H │ │ │ │ ├── He │ │ │ │ ├── Li │ │ │ │ ├── N │ │ │ │ ├── Ne │ │ │ │ └── O │ │ ├── calculator_base.py │ │ └── pyscf.py │ └── molecule.py ├── solver │ ├── __init__.py │ ├── loss.py │ ├── solver.py │ └── solver_base.py ├── utils │ ├── __init__.py │ ├── algebra_utils.py │ ├── constants.py │ ├── hdf5_utils.py │ ├── interpolate.py │ ├── plot_data.py │ ├── provenance.py │ ├── stat_utils.py │ └── torch_utils.py └── wavefunction │ ├── __init__.py │ ├── jastrows │ ├── __init__.py │ ├── combine_jastrow.py │ ├── distance │ │ ├── __init__.py │ │ ├── electron_electron_distance.py │ │ ├── electron_nuclei_distance.py │ │ └── scaling.py │ ├── elec_elec │ │ ├── __init__.py │ │ ├── jastrow_factor_electron_electron.py │ │ └── kernels │ │ │ ├── __init__.py │ │ │ ├── double_fully_connected_jastrow_kernel.py │ │ │ ├── fully_connected_jastrow_kernel.py │ │ │ ├── jastrow_kernel_electron_electron_base.py │ │ │ ├── pade_jastrow_kernel.py │ │ │ └── pade_jastrow_polynomial_kernel.py │ ├── elec_elec_nuclei │ │ ├── __init__.py │ │ ├── jastrow_factor_electron_electron_nuclei.py │ │ └── kernels │ │ │ ├── __init__.py │ │ │ ├── boys_handy_jastrow_kernel.py │ │ │ ├── fully_connected_jastrow_kernel.py │ │ │ └── jastrow_kernel_electron_electron_nuclei_base.py │ └── elec_nuclei │ │ ├── __init__.py │ │ ├── jastrow_factor_electron_nuclei.py │ │ └── kernels │ │ ├── __init__.py │ │ ├── fully_connected_jastrow_kernel.py │ │ ├── jastrow_kernel_electron_nuclei_base.py │ │ ├── pade_jastrow_kernel.py │ │ └── quadratic_pade_kernel.py │ ├── orbitals │ ├── __init__.py │ ├── atomic_orbitals.py │ ├── atomic_orbitals_backflow.py │ ├── backflow │ │ ├── __init__.py │ │ ├── backflow_transformation.py │ │ └── kernels │ │ │ ├── __init__.py │ │ │ ├── backflow_kernel_autodiff_inverse.py │ │ │ ├── backflow_kernel_base.py │ │ │ ├── backflow_kernel_exp.py │ │ │ ├── backflow_kernel_fully_connected.py │ │ │ ├── backflow_kernel_inverse.py │ │ │ ├── backflow_kernel_power_sum.py │ │ │ ├── backflow_kernel_rbf.py │ │ │ └── backflow_kernel_square.py │ ├── molecular_orbitals.py │ ├── norm_orbital.py │ ├── radial_functions.py │ └── spherical_harmonics.py │ ├── pooling │ ├── __init__.py │ ├── orbital_configurations.py │ ├── orbital_projector.py │ └── slater_pooling.py │ ├── slater_jastrow.py │ └── wf_base.py ├── setup.cfg ├── setup.py └── tests ├── __init__.py ├── ase └── test_ase_calc.py ├── cube ├── C_AO_%Basis%AO0.cub ├── C_AO_%Basis%AO1.cub ├── C_AO_%Basis%AO10.cub ├── C_AO_%Basis%AO11.cub ├── C_AO_%Basis%AO12.cub ├── C_AO_%Basis%AO13.cub ├── C_AO_%Basis%AO14.cub ├── C_AO_%Basis%AO15.cub ├── C_AO_%Basis%AO2.cub ├── C_AO_%Basis%AO3.cub ├── C_AO_%Basis%AO4.cub ├── C_AO_%Basis%AO5.cub ├── C_AO_%Basis%AO6.cub ├── C_AO_%Basis%AO7.cub ├── C_AO_%Basis%AO8.cub ├── C_AO_%Basis%AO9.cub ├── C_MO_%SCF_A%1.cub ├── C_MO_%SCF_A%10.cub ├── C_MO_%SCF_A%11.cub ├── C_MO_%SCF_A%12.cub ├── C_MO_%SCF_A%13.cub ├── C_MO_%SCF_A%14.cub ├── C_MO_%SCF_A%15.cub ├── C_MO_%SCF_A%2.cub ├── C_MO_%SCF_A%3.cub ├── C_MO_%SCF_A%4.cub ├── C_MO_%SCF_A%5.cub ├── C_MO_%SCF_A%6.cub ├── C_MO_%SCF_A%7.cub ├── C_MO_%SCF_A%8.cub └── C_MO_%SCF_A%9.cub ├── hdf5 ├── CO2_adf_dzp.hdf5 ├── C_adf_dzp.hdf5 ├── H2_adf_dzp.hdf5 ├── LiH_adf_dz.hdf5 └── LiH_adf_dz_QMCTorch.hdf5 ├── path_utils.py ├── sampler ├── __init__.py ├── test_generalized_metropolis.py ├── test_hamiltonian.py ├── test_metropolis.py ├── test_metropolis_hasting.py ├── test_pints.py ├── test_sampler_base.py ├── test_symmetry.py └── test_walker.py ├── scf ├── __init__.py ├── test_gto2sto_fit.py └── test_molecule.py ├── solver ├── __init__.py ├── test_base_solver.py ├── test_h2_adf.py ├── test_h2_adf_jacobi.py ├── test_h2_pyscf_combined_jastrow.py ├── test_h2_pyscf_hamiltonian.py ├── test_h2_pyscf_jacobi.py ├── test_h2_pyscf_metropolis.py ├── test_h2_pyscf_stats.py ├── test_lih_adf.py ├── test_lih_adf_backflow.py ├── test_lih_pyscf.py ├── test_lih_pyscf_backflow.py ├── test_lih_pyscf_compare_backflow.py ├── test_lih_pyscf_generic_backflow.py └── test_lih_pyscf_generic_jastrow.py ├── utils ├── __init__.py └── test_interpolate.py └── wavefunction ├── __init__.py ├── base_test_cases.py ├── jastrows ├── __init__.py ├── distance │ ├── __init__.py │ └── test_elec_elec_distance.py ├── elec_elec │ ├── __init__.py │ ├── base_elec_elec_jastrow_test.py │ ├── test_generic_jastrow.py │ ├── test_pade_jastrow.py │ ├── test_pade_jastrow_polynom.py │ ├── test_scaled_pade_jastrow.py │ └── test_scaled_pade_jastrow_polynom.py ├── elec_elec_nuc │ ├── __init__.py │ ├── test_hess.py │ ├── test_three_body_jastrow_boys_handy.py │ └── test_three_body_jastrow_fully_connected.py ├── elec_nuc │ ├── __init__.py │ ├── test_electron_nuclei_fully_connected.py │ └── test_electron_nuclei_pade_jastrow.py └── test_combined_terms.py ├── orbitals ├── __init__.py ├── backflow │ ├── __init__.py │ ├── test_backflow_base.py │ ├── test_backflow_kernel_exp_pyscf.py │ ├── test_backflow_kernel_generic_pyscf.py │ ├── test_backflow_kernel_inverse_pyscf.py │ ├── test_backflow_transformation_pyscf.py │ └── test_backflow_transformation_rbf_pyscf.py ├── base_test_ao.py ├── hess_ao_h2.dat ├── second_derivative.py ├── test_ao_derivatives_adf.py ├── test_ao_derivatives_pyscf.py ├── test_ao_values_adf.py ├── test_ao_values_pyscf.py ├── test_backflow_ao_derivatives_pyscf.py ├── test_cartesian_harmonics.py ├── test_cartesian_harmonics_adf.py ├── test_mo_values_adf.py ├── test_norm.py ├── test_radial_functions.py ├── test_radial_gto.py ├── test_radial_sto.py └── 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