.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
doc/Makefile
doc/README.md
doc/UML.pu
doc/changelog.md
doc/citation.md
doc/conf.py
doc/examples.md
doc/index.md
doc/install.md
doc/reference.md
doc/workflows.key
doc/_static/logo_yoko2.jpg
doc/notes/ao.md
doc/notes/atomic-forces.md
doc/notes/jax.md
doc/notes/lrdmc.md
doc/notes/technical_notes.md
doc/notes/trexio.md
doc/notes/vmc.md
doc/notes/vmcopt.md
examples/README.md
examples/example01/README.md
examples/example01/01DFT/01pyscf-forge/run_pyscf.py
examples/example01/01DFT/02cp2k/basis.cp2k
examples/example01/01DFT/02cp2k/ecp.cp2k
examples/example01/01DFT/02cp2k/water.xyz
examples/example01/01DFT/02cp2k/water_ccecp_ccpvtz.inp
examples/example01/03vmcopt_JSD/vmcopt.jpg
examples/example01/03vmcopt_JSD/vmcopt.toml
examples/example01/04vmc_JSD/vmc.toml
examples/example01/05lrdmc_JSD/lrdmc.toml
examples/example01/05lrdmc_JSD/lrdmc_ext.jpg
examples/example02/README.md
examples/example02/jqmc_LRDMC_vectorization_benchmark.jpg
examples/example02/jqmc_VMC_vectorization_benchmark.jpg
examples/example02/plot_summary.ipynb
examples/example02/01water_jqmc/hamiltonian_data.chk
examples/example02/01water_jqmc/lrdmc.toml
examples/example02/01water_jqmc/vmc.toml
examples/example02/02water_dimer_jqmc/hamiltonian_data.chk
examples/example02/02water_dimer_jqmc/lrdmc.toml
examples/example02/02water_dimer_jqmc/vmc.toml
examples/example02/03benzene_jqmc/hamiltonian_data.chk
examples/example02/03benzene_jqmc/lrdmc.toml
examples/example02/03benzene_jqmc/vmc.toml
examples/example02/04benzene_dimer_jqmc/lrdmc.toml
examples/example02/04benzene_dimer_jqmc/vmc.toml
examples/example03/README.md
examples/example03/jqmc_validation_water_methane.jpg
examples/example03/plot_summary.ipynb
examples/example04/README.md
examples/example04/Ar_pGTOs_RHF/run_pyscf.py
examples/example04/Ar_pGTOs_RHF/vmc.toml
examples/example04/Ar_sGTOs_RHF/run_pyscf.py
examples/example04/Ar_sGTOs_RHF/vmc.toml
examples/example04/N_pGTOs_ROHF/run_pyscf.py
examples/example04/N_pGTOs_ROHF/vmc.toml
examples/example04/N_pGTOs_UHF/run_pyscf.py
examples/example04/N_pGTOs_UHF/vmc.toml
examples/example04/N_sGTOs_ROHF/run_pyscf.py
examples/example04/N_sGTOs_ROHF/vmc.toml
examples/example04/N_sGTOs_UHF/run_pyscf.py
examples/example04/N_sGTOs_UHF/vmc.toml
examples/example04/O2_pGTOs_ROHF/run_pyscf.py
examples/example04/O2_pGTOs_ROHF/vmc.toml
examples/example04/O2_pGTOs_UHF/run_pyscf.py
examples/example04/O2_pGTOs_UHF/vmc.toml
examples/example04/O2_sGTOs_ROHF/run_pyscf.py
examples/example04/O2_sGTOs_ROHF/vmc.toml
examples/example04/O2_sGTOs_UHF/run_pyscf.py
examples/example04/O2_sGTOs_UHF/vmc.toml
examples/example04/water_pGTOs_RHF/run_pyscf.py
examples/example04/water_pGTOs_RHF/vmc.toml
examples/example04/water_sGTOs_RHF/run_pyscf.py
examples/example04/water_sGTOs_RHF/vmc.toml
examples/example05/README.md
examples/example05/H2/H2_PES_vmc.jpg
examples/example05/H2/plot.ipynb
examples/example05/H2/R_0.74/01trialWF_DFT/run_pyscf.py
examples/example05/H2/R_0.74/03vmcopt_JSD/vmcopt.toml
examples/example05/H2/R_0.74/04vmc_JSD/vmc.toml
examples/example05/H2/R_0.74/05lrdmc_JSD/lrdmc.toml
examples/example05/H2/R_0.74/07vmcopt_JAGP/vmcopt.toml
examples/example05/H2/R_0.74/08vmc_JAGP/vmc.toml
examples/example05/H2/R_0.74/09lrdmc_JAGP/lrdmc.toml
examples/example06/README.md
examples/example06/03_S22_water_dimer/03vmcopt_JSD/vmcopt_JSD.jpg
examples/example06/03_S22_water_dimer/07vmcopt_JAGP/vmcopt_JAGP.jpg
examples/example07/README.md
examples/example07/jqmc_tau_nbra_comparison_benzene_on_gpu_leonardo.jpg
examples/example07/jqmc_tau_nbra_comparison_benzene_on_gpu_miyabi.jpg
examples/example07/jqmc_weak_scaling_benzene_on_gpu.jpg
examples/example07/plot_summary.ipynb
examples/example07/template/hamiltonian_data.chk
examples/example07/template/lrdmc.toml
examples/example07/template/lrdmc_tau.toml
examples/example07/template/vmc.toml
examples/example08/how_to_use_modules.ipynb
jqmc/__init__.py
jqmc/_version.py
jqmc/atomic_orbital.py
jqmc/coulomb_potential.py
jqmc/determinant.py
jqmc/function_collections.py
jqmc/hamiltonians.py
jqmc/header_footer.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/jqmc_utility.py
jqmc/molecular_orbital.py
jqmc/setting.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
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/conftest.py
tests/test_AOs.py
tests/test_MOs.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_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_lrdmc_force.py
tests/test_swct.py
tests/test_trexio.py
tests/test_vmc_force.py
tests/test_wave_function.py
tests/trexio_example_files/H2_ae_ccpvqz.h5
tests/trexio_example_files/H2_ae_ccpvtz_cart.h5
tests/trexio_example_files/H2_ecp_ccpvtz.h5
tests/trexio_example_files/H2_ecp_ccpvtz_cart.h5
tests/trexio_example_files/H_ecp_ccpvqz.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/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