.gitignore
.pre-commit-config.yaml
CONTRIBUTING.md
LICENSE
README.md
__init__.py
pyproject.toml
setup.cfg
setup.py
.devcontainer/Dockerfile
.devcontainer/devcontainer.json
.github/CODEOWNERS
.github/workflows/jqmc-deploy-gh-pages.yml
.github/workflows/jqmc-deploy-test.yml
.github/workflows/jqmc-deploy.yml
.github/workflows/jqmc-run-full-pytest.yml
.github/workflows/jqmc-run-short-pytest.yml
.vscode/settings.json
benchmarks/benchmark_atomic_orbitals.py
benchmarks/benchmark_gfmc_tmove_components.py
benchmarks/benchmark_jastrow.py
benchmarks/benchmark_kinetic_energy.py
benchmarks/benchmark_local_energy.py
benchmarks/benchmark_mcmc_components.py
benchmarks/benchmark_projection_n_hotspots.py
benchmarks/benchmark_ratio_determinant.py
benchmarks/benchmark_ratio_jastrow.py
benchmarks/profile_bottleneck.py
benchmarks/water_ccecp_ccpvqz.h5
doc/Makefile
doc/README.md
doc/UML.pu
doc/api_reference_cli.md
doc/api_reference_cli_tool.md
doc/changelog.md
doc/citation.md
doc/conf.py
doc/examples.md
doc/index.md
doc/install.md
doc/overview.md
doc/reference.md
doc/workflows.key
doc/_static/logo_yoko2.jpg
doc/notes/ao.md
doc/notes/jax.md
doc/notes/lrdmc.md
doc/notes/paulinet_rbf_plot.py
doc/notes/technical_notes.md
doc/notes/trexio.md
doc/notes/vmc.md
doc/notes/wavefunction.md
doc/notes/workflows.md
examples/README.md
examples/sync_examples.py
examples/jqmc-example01/README.md
examples/jqmc-example01/01DFT/01pyscf-forge/run_pyscf.py
examples/jqmc-example01/01DFT/02cp2k/basis.cp2k
examples/jqmc-example01/01DFT/02cp2k/ecp.cp2k
examples/jqmc-example01/01DFT/02cp2k/water.xyz
examples/jqmc-example01/01DFT/02cp2k/water_ccecp_ccpvtz.inp
examples/jqmc-example01/02vmc_JSD/vmc.jpg
examples/jqmc-example01/02vmc_JSD/vmc.toml
examples/jqmc-example01/03mcmc_JSD/mcmc.toml
examples/jqmc-example01/04lrdmc_JSD/lrdmc.toml
examples/jqmc-example01/04lrdmc_JSD/lrdmc_ext.jpg
examples/jqmc-example02/README.md
examples/jqmc-example02/01DFT/run_pyscf.py
examples/jqmc-example02/02vmc/vmc.jpg
examples/jqmc-example02/02vmc/vmc.toml
examples/jqmc-example02/03mcmc/mcmc.toml
examples/jqmc-example03/README.md
examples/jqmc-example03/01DFT/run_pyscf.py
examples/jqmc-example03/02vmc/vmc.toml
examples/jqmc-example03/03mcmc/mcmc.toml
examples/jqmc-example04/README.md
examples/jqmc-example04/01_S22_water_monomer_1/S22_water_monomer_1.xyz
examples/jqmc-example04/01_S22_water_monomer_1/01DFT/run_pyscf.py
examples/jqmc-example04/02_S22_water_monomer_2/S22_water_monomer2.xyz
examples/jqmc-example04/02_S22_water_monomer_2/01DFT/run_pyscf.py
examples/jqmc-example04/03_S22_water_dimer/S22_water_dimer.xyz
examples/jqmc-example04/03_S22_water_dimer/01DFT/run_pyscf.py
examples/jqmc-example04/03_S22_water_dimer/02vmc_JSD/vmc.toml
examples/jqmc-example04/03_S22_water_dimer/02vmc_JSD/vmc_JSD.jpg
examples/jqmc-example04/03_S22_water_dimer/03mcmc_JSD/mcmc.toml
examples/jqmc-example04/03_S22_water_dimer/04lrdmc_JSD/lrdmc.toml
examples/jqmc-example04/03_S22_water_dimer/05vmc_JAGP/vmc.toml
examples/jqmc-example04/03_S22_water_dimer/05vmc_JAGP/vmc_JAGP.jpg
examples/jqmc-example04/03_S22_water_dimer/06mcmc_JAGP/mcmc.toml
examples/jqmc-example04/03_S22_water_dimer/07lrdmc_JAGP/lrdmc.toml
examples/jqmc-example05/README.md
examples/jqmc-example05/01DFT/run_pyscf.py
examples/jqmc-example05/02vmc_JSD/vmc.toml
examples/jqmc-example05/03mcmc_JSD/mcmc.toml
examples/jqmc-example05/04lrdmc_JSD/lrdmc.toml
examples/jqmc-example05/05vmc_JAGP/vmc.toml
examples/jqmc-example05/06mcmc_JAGP/mcmc.toml
examples/jqmc-example05/07lrdmc_JAGP/lrdmc.toml
examples/jqmc-example06/how_to_use_modules.ipynb
examples/jqmc-example07/README.md
examples/jqmc-example07/run_jqmc.py
examples/jqmc-example07/run_pyscf.py
examples/jqmc-example08/README.md
examples/jqmc-example08/run_jqmc_mpi.py
examples/jqmc-example08/run_pyscf.py
examples/jqmc-workflow-example01/H2_PES_mcmc_lrdmc.png
examples/jqmc-workflow-example01/README.md
examples/jqmc-workflow-example01/run_pes_pipeline.py
examples/jqmc-workflow-example02/README.md
examples/jqmc-workflow-example02/jqmc_vectorization_benchmark.jpg
examples/jqmc-workflow-example02/run_pipelines.py
examples/jqmc-workflow-example03/README.md
examples/jqmc-workflow-example03/run_pipelines.py
examples/jqmc-workflow-example99/README.md
examples/jqmc-workflow-example99/run_test_on_local.py
jqmc/__init__.py
jqmc/_checkpoint.py
jqmc/_diff_mask.py
jqmc/_function_collections.py
jqmc/_header_footer.py
jqmc/_jqmc_utility.py
jqmc/_setting.py
jqmc/_version.py
jqmc/atomic_orbital.py
jqmc/coulomb_potential.py
jqmc/determinant.py
jqmc/hamiltonians.py
jqmc/jastrow_factor.py
jqmc/jqmc_cli.py
jqmc/jqmc_gfmc.py
jqmc/jqmc_mcmc.py
jqmc/jqmc_miscs.py
jqmc/jqmc_tool.py
jqmc/molecular_orbital.py
jqmc/structure.py
jqmc/swct.py
jqmc/trexio_wrapper.py
jqmc/wavefunction.py
jqmc.egg-info/PKG-INFO
jqmc.egg-info/SOURCES.txt
jqmc.egg-info/dependency_links.txt
jqmc.egg-info/entry_points.txt
jqmc.egg-info/requires.txt
jqmc.egg-info/top_level.txt
jqmc/obsolete/lrdmc_serial.py
jqmc/obsolete/lrdmc_vectorized.py
jqmc/obsolete/lrdmc_vectorized_fixed_projection_time.py
jqmc/obsolete/qmc_kernel.py
jqmc/obsolete/vmc_serial.py
jqmc/obsolete/vmc_vectorized.py
jqmc_workflow/__init__.py
jqmc_workflow/_cli.py
jqmc_workflow/_config.py
jqmc_workflow/_error_estimator.py
jqmc_workflow/_header_footer.py
jqmc_workflow/_input_generator.py
jqmc_workflow/_job.py
jqmc_workflow/_lrdmc_calibration.py
jqmc_workflow/_machine.py
jqmc_workflow/_output_parser.py
jqmc_workflow/_results.py
jqmc_workflow/_setting.py
jqmc_workflow/_state.py
jqmc_workflow/_transfer.py
jqmc_workflow/launcher.py
jqmc_workflow/lrdmc_ext_workflow.py
jqmc_workflow/lrdmc_workflow.py
jqmc_workflow/mcmc_workflow.py
jqmc_workflow/vmc_workflow.py
jqmc_workflow/wf_workflow.py
jqmc_workflow/workflow.py
jqmc_workflow/template/__init__.py
jqmc_workflow/template/machine_data.yaml
jqmc_workflow/template/localhost/queue_data.toml
jqmc_workflow/template/localhost/submit_mpi.sh
jqmc_workflow/template/localhost/submit_nompi.sh
logo/logo_tate.jpg
logo/logo_yoko1.jpg
logo/logo_yoko2.jpg
prototypes/basis_set.py
prototypes/benchmark_jax_code_AOs.py
prototypes/benchmark_jax_code_GTOs.py
prototypes/benchmark_jax_code_MOs.py
prototypes/benchmark_jax_code_comput_G_eq.py
prototypes/benchmark_jax_code_coulomb.py
prototypes/benchmark_jax_code_discretized_kinetic_part.py
prototypes/benchmark_jax_code_geminal.py
prototypes/benchmark_jax_code_kinetic_energy.py
prototypes/benchmark_jax_code_local_energy.py
prototypes/benchmark_jax_code_max_min.py
prototypes/block_diagonal_matrix.py
prototypes/check_tensor_board.py
prototypes/ecp.py
prototypes/hamiltonian_data.chk
prototypes/hamiltonian_data_water.chk
prototypes/jax_vmap.py
prototypes/pseudo_jax_code_1.py
prototypes/pseudo_jax_code_2.py
prototypes/vmc_vmap.py
prototypes/water_ccpvtz_trexio.hdf5
tests/__init__.py
tests/check_jastrow_from_hamiltonian.py
tests/conftest.py
tests/test_AOs.py
tests/test_MOs.py
tests/test_checkpoint_components.py
tests/test_checkpoint_gfmc.py
tests/test_checkpoint_mcmc.py
tests/test_comparison_with_turborvb_AE.py
tests/test_comparison_with_turborvb_ECP.py
tests/test_determinant.py
tests/test_ecps.py
tests/test_hamiltonian.py
tests/test_jastrow.py
tests/test_jqmc_command_lines.py
tests/test_jqmc_gfmc_bra.py
tests/test_jqmc_gfmc_tau.py
tests/test_jqmc_mcmc.py
tests/test_jqmc_tool.py
tests/test_lrdmc_force.py
tests/test_mcmc_force.py
tests/test_structure.py
tests/test_swct.py
tests/test_trexio.py
tests/test_wave_function.py
tests/trexio_example_files/Cl2_ecp_ccpvtz_cart.h5
tests/trexio_example_files/CuBr_ecp_ccpvtz_cart.h5
tests/trexio_example_files/H2_ae_ccpvdz_cart.h5
tests/trexio_example_files/H2_ae_ccpvqz.h5
tests/trexio_example_files/H2_ae_ccpvtz_cart.h5
tests/trexio_example_files/H2_ecp_ccpvdz_cart.h5
tests/trexio_example_files/H2_ecp_ccpvtz.h5
tests/trexio_example_files/H2_ecp_ccpvtz_cart.h5
tests/trexio_example_files/H_ae_ccpvdz_cart.h5
tests/trexio_example_files/H_ecp_ccpvdz_cart.h5
tests/trexio_example_files/H_ecp_ccpvqz.h5
tests/trexio_example_files/Li_ae_ccpvdz_cart.h5
tests/trexio_example_files/N2_ecp_ccpvtz_cart.h5
tests/trexio_example_files/N_ae_ccpvdz_cart.h5
tests/trexio_example_files/Ti2_ecp_ccpvtz_cart.h5
tests/trexio_example_files/jastrow_data_w_1b_2b_1b3b_ae.pkl
tests/trexio_example_files/jastrow_data_w_2b_1b3b_w_ecp.pkl
tests/trexio_example_files/jastrow_data_w_2b_3b_w_ecp.pkl
tests/trexio_example_files/read_jastrow_factor_from_turbo_wf.py
tests/trexio_example_files/run_pyscf.py
tests/trexio_example_files/turborvb_WF_w_1b_2b_1b3b_ae.txt
tests/trexio_example_files/turborvb_WF_w_2b_1b3b_w_ecp.txt
tests/trexio_example_files/turborvb_WF_w_2b_3b_w_ecp.txt
tests/trexio_example_files/water_ccecp_ccpvqz.h5
tools/_read_from_turbo_wf_and_ecp.py
tools/read_Jastrow_factor_from_turbo_wf.py
tools/write_Jastrow_factor_to_jqmc_wf.py