├── .github └── workflows │ ├── build_doc.sh │ ├── build_doc.yml │ ├── build_pyscfadlib.sh │ ├── ci.yml │ ├── deploy_doc.yml │ ├── install_pyscf.sh │ ├── lint.sh │ ├── publish_cuda_plugin.yml │ ├── publish_pyscfad.yml │ ├── publish_pyscfadlib.yml │ ├── pylint.yml │ ├── release_github.yml │ ├── release_info.sh │ └── run_test.sh ├── .gitignore ├── .pylintrc ├── CHANGELOG.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── codecov.yml ├── doc ├── make.py ├── requirements.txt ├── scripts │ └── gendoc.sh └── source │ ├── _static │ ├── custom-icon.js │ └── pyscfad_logo.svg │ ├── _templates │ └── autosummary │ │ ├── class.rst │ │ └── module.rst │ ├── api_reference │ ├── ao2mo.rst │ ├── cc.rst │ ├── df.rst │ ├── dft.rst │ ├── fci.rst │ ├── geomopt.rst │ ├── gto.rst │ ├── gw.rst │ ├── index.rst │ ├── mp.rst │ ├── pbc.rst │ ├── prop.rst │ ├── scf.rst │ ├── tdscf.rst │ ├── tools.rst │ └── util.rst │ ├── conf.py │ ├── development │ └── index.rst │ ├── getting_started │ ├── index.rst │ ├── install.rst │ ├── overview.rst │ └── tutorial │ │ ├── 01_scf.ipynb │ │ ├── 01_scf.md │ │ ├── 02_oorpa.ipynb │ │ ├── 02_oorpa.md │ │ ├── 03_raman_ccsd.ipynb │ │ ├── 03_raman_ccsd.md │ │ ├── 04_nac_cis.ipynb │ │ ├── 04_nac_cis.md │ │ └── index.rst │ ├── index.rst │ └── user_guide │ ├── backends.md │ ├── custom_methods.md │ └── index.rst ├── examples ├── cc │ ├── 00-simple.py │ ├── 01-ccsd_t.py │ ├── 02-df-ccsd_t.py │ ├── 20-raman.py │ ├── 21-ir.py │ └── 30-jacobian.py ├── dft │ ├── 00-simple.py │ ├── 01-DFT+U.py │ └── 02-uks.py ├── fci │ ├── 00-simple.py │ └── 10-nac.py ├── gto │ ├── 00-simple.py │ └── 20-optimize_exps.py ├── gw │ ├── 01-rpa.py │ ├── 02-oo-rpa.py │ └── 03-rpa-geomopt-with-pyberny.py ├── mp │ ├── 00-simple.py │ └── 10-oomp2.py ├── pbc │ ├── dft │ │ ├── 00-simple.py │ │ ├── 01-krks.py │ │ └── 02-krks-hessian.py │ ├── gto │ │ └── 00-simple.py │ └── scf │ │ ├── 00-simple.py │ │ ├── 01-krhf.py │ │ ├── 02-krhf-hessian.py │ │ └── 10-stress.py ├── scf │ ├── 00-simple.py │ ├── 01-hessian.py │ ├── 02-uhf.py │ ├── 03-rohf.py │ ├── 10-polarizability.py │ ├── 11-born_charge.py │ ├── 12-raman.py │ ├── 21-ir.py │ └── 31-hessian_vector_product.py └── tdscf │ ├── 00-cis_nuc_grad.py │ ├── 10-cis_nac.py │ └── 11-cis_nac_hellman.py ├── pyscfad ├── __init__.py ├── _src │ ├── __init__.py │ ├── _config.py │ ├── implicit_diff.py │ └── scipy │ │ ├── __init__.py │ │ ├── linalg.py │ │ └── sparse │ │ ├── __init__.py │ │ └── linalg.py ├── ao2mo │ ├── __init__.py │ ├── _ao2mo.py │ ├── _ao2mo_opt.py │ ├── addons.py │ └── incore.py ├── backend │ ├── __init__.py │ ├── _common │ │ ├── __init__.py │ │ ├── core.py │ │ └── pytree.py │ ├── _cupy │ │ ├── __init__.py │ │ └── core.py │ ├── _jax │ │ ├── __init__.py │ │ ├── core.py │ │ ├── lax │ │ │ ├── __init__.py │ │ │ └── linalg.py │ │ ├── pytree.py │ │ └── scipy │ │ │ ├── __init__.py │ │ │ └── linalg.py │ ├── _numpy │ │ ├── __init__.py │ │ └── core.py │ ├── _torch │ │ ├── __init__.py │ │ ├── core.py │ │ ├── linalg.py │ │ └── numpy.py │ ├── config.py │ ├── numpy.py │ ├── ops.py │ └── pytree.py ├── cc │ ├── __init__.py │ ├── ccsd.py │ ├── ccsd_rdm.py │ ├── ccsd_t.py │ ├── ccsd_t_slow.py │ ├── dfccsd.py │ ├── dfdcsd.py │ ├── gccsd_t.py │ ├── rccsd.py │ ├── rintermediates.py │ └── test │ │ ├── conftest.py │ │ ├── test_ccsd_t_slow.py │ │ ├── test_dcsd.py │ │ ├── test_opt_dfccsd.py │ │ ├── test_rccsd.py │ │ └── test_rccsd_hess.py ├── df │ ├── __init__.py │ ├── _df_jk_opt.py │ ├── _int3c_cross_opt.py │ ├── addons.py │ ├── df.py │ ├── df_jk.py │ ├── incore.py │ └── test │ │ └── test_df_incore.py ├── dft │ ├── __init__.py │ ├── libxc.py │ ├── numint.py │ ├── rks.py │ ├── test │ │ ├── __init__.py │ │ ├── conftest.py │ │ ├── test_rks.py │ │ ├── test_rks_hess.py │ │ ├── test_uks.py │ │ └── test_uks_hess.py │ └── uks.py ├── experimental │ ├── __init__.py │ └── util.py ├── fci │ ├── __init__.py │ ├── fci_slow.py │ └── test │ │ ├── __init__.py │ │ └── test_fci.py ├── geomopt │ ├── __init__.py │ ├── geometric_solver.py │ ├── geometric_solver_mpi.py │ └── log.ini ├── gto │ ├── __init__.py │ ├── _mole_helper.py │ ├── _moleintor_helper.py │ ├── _moleintor_jvp.py │ ├── _moleintor_vjp.py │ ├── _pyscf_moleintor.py │ ├── eval_gto.py │ ├── mole.py │ ├── moleintor.py │ └── test │ │ ├── __init__.py │ │ ├── test_deriv1_cs_exp.py │ │ ├── test_eval_gto.py │ │ ├── test_grad_nuc.py │ │ ├── test_int1e.py │ │ ├── test_int1e_deriv3.py │ │ ├── test_int1e_hess.py │ │ ├── test_int2e.py │ │ ├── test_int2e_hess.py │ │ └── test_intor_cross.py ├── gw │ ├── __init__.py │ ├── rpa.py │ └── test │ │ └── test_rpa.py ├── implicit_diff.py ├── lib │ ├── __init__.py │ ├── _numpy_helper_opt.py │ ├── chkfile.py │ ├── diis.py │ ├── linalg_helper.py │ ├── logger.py │ └── numpy_helper.py ├── lo │ ├── __init__.py │ ├── boys.py │ ├── iao.py │ ├── orth.py │ ├── pipek.py │ └── test │ │ ├── test_boys.py │ │ ├── test_iao.py │ │ └── test_pipek.py ├── ml │ ├── __init__.py │ └── scf │ │ ├── __init__.py │ │ └── hf.py ├── mp │ ├── __init__.py │ ├── dfmp2.py │ ├── mp2.py │ └── test │ │ ├── __init__.py │ │ ├── test_mp2.py │ │ └── test_oomp2.py ├── pbc │ ├── __init__.py │ ├── df │ │ ├── __init__.py │ │ ├── df_jk.py │ │ ├── fft.py │ │ ├── fft_jk.py │ │ └── test │ │ │ └── test_fft.py │ ├── dft │ │ ├── __init__.py │ │ ├── gen_grid.py │ │ ├── krks.py │ │ ├── numint.py │ │ ├── rks.py │ │ └── test │ │ │ ├── __init__.py │ │ │ ├── conftest.py │ │ │ ├── test_krks.py │ │ │ └── test_rks.py │ ├── gto │ │ ├── __init__.py │ │ ├── _pbcintor.py │ │ ├── cell.py │ │ ├── eval_gto.py │ │ ├── pseudo │ │ │ ├── __init__.py │ │ │ ├── pp.py │ │ │ └── pp_int.py │ │ └── test │ │ │ ├── __init__.py │ │ │ ├── test_cell.py │ │ │ ├── test_eval_gto.py │ │ │ ├── test_pbc_intor.py │ │ │ └── test_rcut.py │ ├── lib │ │ ├── __init__.py │ │ └── kpts_helper.py │ ├── scf │ │ ├── __init__.py │ │ ├── hf.py │ │ ├── khf.py │ │ └── test │ │ │ ├── __init__.py │ │ │ ├── test_hf.py │ │ │ ├── test_khf.py │ │ │ └── test_stress.py │ └── tools │ │ ├── __init__.py │ │ └── pbc.py ├── prop │ ├── __init__.py │ ├── polarizability │ │ ├── __init__.py │ │ └── rhf.py │ └── thermo │ │ ├── __init__.py │ │ └── vib.py ├── scf │ ├── __init__.py │ ├── _vhf.py │ ├── addons.py │ ├── chkfile.py │ ├── cphf.py │ ├── diis.py │ ├── hf.py │ ├── rohf.py │ ├── test │ │ ├── __init__.py │ │ ├── conftest.py │ │ ├── test_df_hf.py │ │ ├── test_hf.py │ │ ├── test_hf_deriv3.py │ │ ├── test_hf_hess.py │ │ ├── test_rohf.py │ │ └── test_uhf.py │ └── uhf.py ├── scipy │ ├── __init__.py │ ├── linalg.py │ ├── sparse │ │ ├── __init__.py │ │ └── linalg.py │ └── test │ │ └── test_linalg.py ├── soscf │ ├── __init__.py │ └── ciah.py ├── tdscf │ ├── __init__.py │ ├── rhf.py │ └── test │ │ └── test_cis.py ├── tools │ ├── __init__.py │ ├── linear_solver.py │ ├── timer.py │ └── util.py ├── util.py └── version.py ├── pyscfadlib ├── .bazelrc ├── .bazelversion ├── BUILD ├── LICENSE ├── MANIFEST.in ├── README.md ├── WORKSPACE ├── build │ ├── BUILD │ ├── build.py │ ├── requirements.in │ ├── requirements_lock_3_11.txt │ ├── requirements_lock_3_12.txt │ ├── requirements_lock_3_13.txt │ └── tools │ │ ├── command.py │ │ └── utils.py ├── plugins │ ├── BUILD │ └── cuda │ │ ├── BUILD │ │ ├── plugin_pyproject.toml │ │ └── plugin_setup.py ├── pyproject.toml ├── pyscfadlib │ ├── BUILD │ ├── CMakeLists.txt │ ├── __init__.py │ ├── apply_patch.sh │ ├── config.h.in │ ├── cuda │ │ ├── BUILD │ │ ├── solver.cc │ │ ├── solver_kernels.cc │ │ ├── solver_kernels.h │ │ └── vendor.h │ ├── ffi_helpers.h │ ├── gpu_solver.py │ ├── gto │ │ ├── CMakeLists.txt │ │ ├── autocode │ │ │ ├── auto_eval.cl │ │ │ ├── auto_eval1.c │ │ │ ├── derivator.cl │ │ │ ├── gen-code.cl │ │ │ ├── parser.cl │ │ │ └── utility.cl │ │ ├── deriv1.c │ │ ├── deriv2.c │ │ ├── fastexp.c │ │ ├── fill_grids_int2c.c │ │ ├── fill_int2c.c │ │ ├── fill_int2e.c │ │ ├── fill_nr_3c.c │ │ ├── fill_r_3c.c │ │ ├── fill_r_4c.c │ │ ├── ft_ao.c │ │ ├── ft_ao.h │ │ ├── ft_ao_deriv.c │ │ ├── grid_ao_drv.c │ │ ├── grid_ao_drv.h │ │ ├── gto.h │ │ ├── nr_ecp.c │ │ ├── nr_ecp.h │ │ ├── nr_ecp_deriv.c │ │ └── test │ │ │ ├── test_ecp.py │ │ │ └── test_gridao.py │ ├── kernel_nanobind_helpers.h │ ├── lapack.py │ ├── lapack │ │ ├── CMakeLists.txt │ │ ├── lapack.cc │ │ ├── lapack_kernels.cc │ │ └── lapack_kernels.h │ ├── lib.py │ ├── libcint.patch │ ├── libcint.patch.5.4 │ ├── libcint.patch.6.1 │ ├── np_helper │ │ ├── CMakeLists.txt │ │ ├── np_helper.c │ │ ├── np_helper.h │ │ └── pack_tril.c │ ├── pyscfad.bzl │ ├── tools │ │ ├── BUILD │ │ ├── LICENSE.txt │ │ ├── build_cuda_kernels_wheel.py │ │ └── build_utils.py │ ├── version.py │ ├── vhf │ │ └── fblas.h │ └── vjp │ │ ├── CMakeLists.txt │ │ ├── ao2mo │ │ └── nr_ao2mo_vjp.c │ │ ├── cc │ │ ├── ccsd_t.c │ │ ├── ccsd_t.h │ │ ├── ccsd_t_vjp.c │ │ ├── lno_ccsd_t.c │ │ └── lno_ccsd_t_vjp.c │ │ ├── gto │ │ ├── fill_int2c_vjp.c │ │ ├── fill_int2e_vjp.c │ │ └── fill_nr_3c_vjp.c │ │ ├── np_helper │ │ └── pack_tril_vjp.c │ │ ├── util │ │ ├── omp_reduce.c │ │ ├── pack_tril.c │ │ └── util.h │ │ └── vhf │ │ ├── df_jk_vjp.c │ │ └── 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