LICENSE
README.md
pyproject.toml
setup.cfg
src/deepqmc/__init__.py
src/deepqmc/__main__.py
src/deepqmc/app.py
src/deepqmc/ewm.py
src/deepqmc/fit.py
src/deepqmc/hkext.py
src/deepqmc/kfacext.py
src/deepqmc/log.py
src/deepqmc/molecule.py
src/deepqmc/parallel.py
src/deepqmc/physics.py
src/deepqmc/pretrain.py
src/deepqmc/sampling.py
src/deepqmc/train.py
src/deepqmc/types.py
src/deepqmc/utils.py
src/deepqmc.egg-info/PKG-INFO
src/deepqmc.egg-info/SOURCES.txt
src/deepqmc.egg-info/dependency_links.txt
src/deepqmc.egg-info/entry_points.txt
src/deepqmc.egg-info/requires.txt
src/deepqmc.egg-info/top_level.txt
src/deepqmc/conf/__init__.py
src/deepqmc/conf/config.yaml
src/deepqmc/conf/config_slurm.yaml
src/deepqmc/conf/ansatz/deeperwin.yaml
src/deepqmc/conf/ansatz/default.yaml
src/deepqmc/conf/ansatz/ferminet.yaml
src/deepqmc/conf/ansatz/paulinet.yaml
src/deepqmc/conf/ansatz/psiformer.yaml
src/deepqmc/conf/ansatz/qho.yaml
src/deepqmc/conf/hamil/qc.yaml
src/deepqmc/conf/hamil/qho.yaml
src/deepqmc/conf/hamil/mol/B.yaml
src/deepqmc/conf/hamil/mol/B2.yaml
src/deepqmc/conf/hamil/mol/Be.yaml
src/deepqmc/conf/hamil/mol/Be2.yaml
src/deepqmc/conf/hamil/mol/C.yaml
src/deepqmc/conf/hamil/mol/C2.yaml
src/deepqmc/conf/hamil/mol/CH4.yaml
src/deepqmc/conf/hamil/mol/CO.yaml
src/deepqmc/conf/hamil/mol/CO2.yaml
src/deepqmc/conf/hamil/mol/H.yaml
src/deepqmc/conf/hamil/mol/H10.yaml
src/deepqmc/conf/hamil/mol/H2+.yaml
src/deepqmc/conf/hamil/mol/H2.yaml
src/deepqmc/conf/hamil/mol/H2O.yaml
src/deepqmc/conf/hamil/mol/He.yaml
src/deepqmc/conf/hamil/mol/Li2.yaml
src/deepqmc/conf/hamil/mol/LiH.yaml
src/deepqmc/conf/hamil/mol/N2.yaml
src/deepqmc/conf/hamil/mol/N2_ferminet.yaml
src/deepqmc/conf/hamil/mol/NH3.yaml
src/deepqmc/conf/hamil/mol/Sc.yaml
src/deepqmc/conf/hamil/mol/ScO.yaml
src/deepqmc/conf/hamil/mol/bicyclobutane.yaml
src/deepqmc/conf/hydra/help/custom.yaml
src/deepqmc/conf/hydra/job_logging/custom.yaml
src/deepqmc/conf/hydra/launcher/slurm.yaml
src/deepqmc/conf/task/evaluate.yaml
src/deepqmc/conf/task/restart.yaml
src/deepqmc/conf/task/train.yaml
src/deepqmc/conf/task/train_deeperwin.yaml
src/deepqmc/conf/task/train_ferminet.yaml
src/deepqmc/conf/task/train_psiformer.yaml
src/deepqmc/conf/task/train_saml.yaml
src/deepqmc/conf/task/opt/adamw.yaml
src/deepqmc/conf/task/opt/kfac.yaml
src/deepqmc/conf/task/opt/kfac_deeperwin.yaml
src/deepqmc/conf/task/opt/kfac_psiformer.yaml
src/deepqmc/conf/task/pretrain_sampler/metropolis_deeperwin.yaml
src/deepqmc/conf/task/sampler/decorr_langevin.yaml
src/deepqmc/conf/task/sampler/decorr_metropolis.yaml
src/deepqmc/conf/task/sampler/decorr_metropolis_deeperwin.yaml
src/deepqmc/conf/task/sampler/decorr_metropolis_ferminet.yaml
src/deepqmc/conf/task/sampler/decorr_metropolis_psiformer.yaml
src/deepqmc/conf/task/sampler/langevin_saml.yaml
src/deepqmc/conf/task/sampler/metropolis_saml.yaml
src/deepqmc/conf/task/sampler/resampled_decorr_metropolis.yaml
src/deepqmc/gnn/__init__.py
src/deepqmc/gnn/edge_features.py
src/deepqmc/gnn/electron_gnn.py
src/deepqmc/gnn/graph.py
src/deepqmc/gnn/update_features.py
src/deepqmc/gnn/utils.py
src/deepqmc/hamil/__init__.py
src/deepqmc/hamil/base.py
src/deepqmc/hamil/qc.py
src/deepqmc/hamil/qho.py
src/deepqmc/pp/__init__.py
src/deepqmc/pp/ecp_potential.py
src/deepqmc/pp/pp_utils.py
src/deepqmc/wf/__init__.py
src/deepqmc/wf/base.py
src/deepqmc/wf/qho.py
src/deepqmc/wf/baseline/__init__.py
src/deepqmc/wf/baseline/baseline.py
src/deepqmc/wf/baseline/gto.py
src/deepqmc/wf/baseline/pyscfext.py
src/deepqmc/wf/nn_wave_function/__init__.py
src/deepqmc/wf/nn_wave_function/cusp.py
src/deepqmc/wf/nn_wave_function/env.py
src/deepqmc/wf/nn_wave_function/nn_wave_function.py
src/deepqmc/wf/nn_wave_function/omni.py
tests/test_app.py
tests/test_gnn.py
tests/test_hamil.py
tests/test_molecule.py
tests/test_potential.py
tests/test_sampling.py
tests/test_wf.py