LICENSE
README.md
pyproject.toml
setup.cfg
src/deepqmc/__init__.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/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/paulinet.yaml
src/deepqmc/conf/ansatz/qho.yaml
src/deepqmc/conf/ansatz/omni_factory/omni_net.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/painn.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/schnet.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/edge_feat_factory/edge_features.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/edge_feat_factory/radial_basis_factory/bessel.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/edge_feat_factory/radial_basis_factory/combined.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/edge_feat_factory/radial_basis_factory/combined_identity.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/edge_feat_factory/radial_basis_factory/gaussian.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/edge_feat_factory/radial_basis_factory/envelope_factory/identity.yaml
src/deepqmc/conf/ansatz/omni_factory/gnn_factory/edge_feat_factory/radial_basis_factory/envelope_factory/polynomial.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/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/NH3.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/defaults.yaml
src/deepqmc/conf/task/evaluate.yaml
src/deepqmc/conf/task/restart.yaml
src/deepqmc/conf/task/train.yaml
src/deepqmc/conf/task/opt/adamw.yaml
src/deepqmc/conf/task/opt/kfac.yaml
src/deepqmc/conf/task/sampler/decorr_langevin.yaml
src/deepqmc/conf/task/sampler/decorr_metropolis.yaml
src/deepqmc/conf/task/sampler/resampled_decorr_metropolis.yaml
src/deepqmc/gnn/__init__.py
src/deepqmc/gnn/edge_features.py
src/deepqmc/gnn/gnn.py
src/deepqmc/gnn/graph.py
src/deepqmc/gnn/schnet.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/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/paulinet/__init__.py
src/deepqmc/wf/paulinet/cusp.py
src/deepqmc/wf/paulinet/env.py
src/deepqmc/wf/paulinet/omni.py
src/deepqmc/wf/paulinet/paulinet.py