├── .github └── workflows │ ├── flawfinder.yml │ ├── gh-pages.yml │ ├── test-build.yml │ └── vfc_test_workflow.yml ├── .gitignore ├── .gitmodules ├── .maintainer_mode ├── AUTHORS ├── COPYING ├── ChangeLog ├── INSTALL ├── LICENSE ├── Makefile.am ├── NEWS ├── QMCkl.png ├── README ├── README.md ├── autogen.sh ├── cmake └── FindQMCKL.cmake ├── configure.ac ├── include ├── .gitignore ├── chbrclf.h └── n2.h ├── m4 ├── ax_blas.m4 ├── ax_lapack.m4 ├── ax_openmp.m4 └── ax_pkg_swig.m4 ├── man └── .gitignore ├── org ├── .gitignore ├── Makefile ├── README.org ├── chbrclf.png ├── hpc │ └── qmckl_tile.org ├── qmckl.org ├── qmckl_ao.org ├── qmckl_blas.org ├── qmckl_context.org ├── qmckl_determinant.org ├── qmckl_distance.org ├── qmckl_electron.org ├── qmckl_error.org ├── qmckl_examples.org ├── qmckl_forces.org ├── qmckl_jastrow_champ.org ├── qmckl_jastrow_champ_single.org ├── qmckl_local_energy.org ├── qmckl_memory.org ├── qmckl_mo.org ├── qmckl_nucleus.org ├── qmckl_numprec.org ├── qmckl_point.org ├── qmckl_sherman_morrison_woodbury.org ├── qmckl_tests.org ├── qmckl_trexio.org ├── qmckl_verificarlo.org └── table_of_contents ├── pkgconfig └── qmckl.pc.in ├── python ├── README.md ├── manual_install_qmckl.sh ├── pyproject.toml ├── requirements.txt ├── setup.py ├── src │ ├── numpy.i │ ├── process_header.py │ └── qmckl.i └── test │ ├── data │ ├── Alz_small.h5 │ └── data.py │ └── test_api.py ├── share ├── doc │ └── qmckl │ │ ├── html │ │ ├── .gitignore │ │ ├── index.html │ │ └── qmckl.css │ │ └── text │ │ └── .gitignore └── qmckl │ ├── fortran │ └── .gitignore │ └── test_data │ ├── be2 │ ├── .lock │ ├── ao.txt │ ├── basis.txt │ ├── electron.txt │ ├── metadata.txt │ ├── mo.txt │ └── nucleus.txt │ ├── chbrclf │ ├── .lock │ ├── ao.txt │ ├── basis.txt │ ├── electron.txt │ ├── metadata.txt │ ├── mo.txt │ └── nucleus.txt │ └── sm_test.h ├── src └── .gitignore ├── to_be_processed └── .gitignore ├── tools ├── build_doc.sh ├── build_makefile.py ├── build_qmckl_f.sh ├── build_qmckl_h.sh ├── 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