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/exceptions.py
src/deepqmc/fit.py
src/deepqmc/force.py
src/deepqmc/hamil.py
src/deepqmc/hkext.py
src/deepqmc/kfacext.py
src/deepqmc/log.py
src/deepqmc/molecule.py
src/deepqmc/observable.py
src/deepqmc/optimizer.py
src/deepqmc/oscillator_strength.py
src/deepqmc/parallel.py
src/deepqmc/physics.py
src/deepqmc/train.py
src/deepqmc/types.py
src/deepqmc/units.py
src/deepqmc/utils.py
src/deepqmc/validate_kwargs.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/custom_resolvers.py
src/deepqmc/conf/ansatz/deeperwin.yaml
src/deepqmc/conf/ansatz/default.yaml
src/deepqmc/conf/ansatz/ferminet.yaml
src/deepqmc/conf/ansatz/psiformer.yaml
src/deepqmc/conf/hamil/qc.yaml
src/deepqmc/conf/hamil/qc_forward_laplacian.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/CH2O.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/H2O3.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/LiNH3_6.yaml
src/deepqmc/conf/hamil/mol/N2.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/hamil/mol/cyclobutadiene_square.yaml
src/deepqmc/conf/hamil/mol/from_file.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/evaluate_forces.yaml
src/deepqmc/conf/task/restart.yaml
src/deepqmc/conf/task/train.yaml
src/deepqmc/conf/task/train_excited_psiformer.yaml
src/deepqmc/conf/task/train_ferminet.yaml
src/deepqmc/conf/task/train_psiformer.yaml
src/deepqmc/conf/task/opt/adamw.yaml
src/deepqmc/conf/task/opt/kfac.yaml
src/deepqmc/conf/task/opt/kfac_psiformer.yaml
src/deepqmc/conf/task/sampler_factory/decorr_langevin.yaml
src/deepqmc/conf/task/sampler_factory/decorr_metropolis.yaml
src/deepqmc/conf/task/sampler_factory/decorr_metropolis_ferminet.yaml
src/deepqmc/conf/task/sampler_factory/decorr_metropolis_psiformer.yaml
src/deepqmc/ecp/__init__.py
src/deepqmc/ecp/ecp_utils.py
src/deepqmc/ecp/gaussian_type_ecp.py
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/loss/__init__.py
src/deepqmc/loss/clip.py
src/deepqmc/loss/energy.py
src/deepqmc/loss/loss_function.py
src/deepqmc/loss/overlap.py
src/deepqmc/loss/spin.py
src/deepqmc/postprocess/workdir.py
src/deepqmc/pretrain/__init__.py
src/deepqmc/pretrain/gto.py
src/deepqmc/pretrain/pretraining.py
src/deepqmc/pretrain/pretraining_target.py
src/deepqmc/pretrain/pyscfext.py
src/deepqmc/sampling/__init__.py
src/deepqmc/sampling/base.py
src/deepqmc/sampling/combined_samplers.py
src/deepqmc/sampling/electron_samplers.py
src/deepqmc/sampling/nuclei_samplers.py
src/deepqmc/sampling/sampling_utils.py
src/deepqmc/wf/__init__.py
src/deepqmc/wf/base.py
src/deepqmc/wf/cusp.py
src/deepqmc/wf/env.py
src/deepqmc/wf/nn_wave_function.py
src/deepqmc/wf/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