LICENSE
README.md
pyproject.toml
doc/make.py
doc/source/conf.py
examples/cc/00-simple.py
examples/cc/01-ccsd_t.py
examples/cc/02-df-ccsd_t.py
examples/cc/11-ccsd_t-hessian.py
examples/cc/20-raman.py
examples/cc/21-ir.py
examples/cc/30-jacobian.py
examples/cc/31-ccsd_t-hvp.py
examples/dft/00-simple.py
examples/dft/01-DFT+U.py
examples/dft/02-uks.py
examples/dft/40-train_functional.py
examples/fci/00-simple.py
examples/fci/10-nac.py
examples/gto/00-simple.py
examples/gto/20-optimize_exps.py
examples/gw/01-rpa.py
examples/gw/02-oo-rpa.py
examples/gw/03-rpa-geomopt-with-pyberny.py
examples/lno/00-lno_mp2.py
examples/lno/01-lno_ccsd_t.py
examples/lno/11-mpi_lno_ccsd_t.py
examples/mp/00-simple.py
examples/mp/10-oomp2.py
examples/pbc/dft/00-simple.py
examples/pbc/dft/01-krks.py
examples/pbc/dft/02-krks-hessian.py
examples/pbc/gto/00-simple.py
examples/pbc/scf/00-simple.py
examples/pbc/scf/01-krhf.py
examples/pbc/scf/02-krhf-hessian.py
examples/pbc/scf/10-stress.py
examples/scf/00-simple.py
examples/scf/01-hessian.py
examples/scf/02-uhf.py
examples/scf/03-rohf.py
examples/scf/10-polarizability.py
examples/scf/11-born_charge.py
examples/scf/12-raman.py
examples/scf/21-ir.py
examples/scf/31-hessian_vector_product.py
examples/tdscf/00-cis_nuc_grad.py
examples/tdscf/10-cis_nac.py
examples/tdscf/11-cis_nac_hellman.py
examples/xtb/11-gfn1_xtb_batched.py
pyscfad/__init__.py
pyscfad/implicit_diff.py
pyscfad/typing.py
pyscfad/util.py
pyscfad/version.py
pyscfad.egg-info/PKG-INFO
pyscfad.egg-info/SOURCES.txt
pyscfad.egg-info/dependency_links.txt
pyscfad.egg-info/requires.txt
pyscfad.egg-info/top_level.txt
pyscfad/_src/__init__.py
pyscfad/_src/_config.py
pyscfad/_src/implicit_diff.py
pyscfad/_src/scipy/__init__.py
pyscfad/_src/scipy/linalg.py
pyscfad/_src/scipy/sparse/__init__.py
pyscfad/_src/scipy/sparse/linalg.py
pyscfad/ao2mo/__init__.py
pyscfad/ao2mo/_ao2mo.py
pyscfad/ao2mo/_ao2mo_opt.py
pyscfad/ao2mo/addons.py
pyscfad/ao2mo/incore.py
pyscfad/backend/__init__.py
pyscfad/backend/config.py
pyscfad/backend/numpy.py
pyscfad/backend/ops.py
pyscfad/backend/pytree.py
pyscfad/backend/_common/__init__.py
pyscfad/backend/_common/core.py
pyscfad/backend/_common/pytree.py
pyscfad/backend/_cupy/__init__.py
pyscfad/backend/_cupy/core.py
pyscfad/backend/_jax/__init__.py
pyscfad/backend/_jax/core.py
pyscfad/backend/_jax/pytree.py
pyscfad/backend/_jax/lax/__init__.py
pyscfad/backend/_jax/lax/linalg.py
pyscfad/backend/_jax/scipy/__init__.py
pyscfad/backend/_jax/scipy/linalg.py
pyscfad/backend/_jax/scipy/sparse/__init__.py
pyscfad/backend/_jax/scipy/sparse/linalg.py
pyscfad/backend/_numpy/__init__.py
pyscfad/backend/_numpy/core.py
pyscfad/backend/_torch/__init__.py
pyscfad/backend/_torch/core.py
pyscfad/backend/_torch/linalg.py
pyscfad/backend/_torch/numpy.py
pyscfad/cc/__init__.py
pyscfad/cc/ccsd.py
pyscfad/cc/ccsd_rdm.py
pyscfad/cc/ccsd_t.py
pyscfad/cc/ccsd_t_slow.py
pyscfad/cc/dfccsd.py
pyscfad/cc/dfdcsd.py
pyscfad/cc/gccsd_t.py
pyscfad/cc/rccsd.py
pyscfad/cc/rintermediates.py
pyscfad/df/__init__.py
pyscfad/df/_df_jk_opt.py
pyscfad/df/_int3c_cross_opt.py
pyscfad/df/addons.py
pyscfad/df/df.py
pyscfad/df/df_jk.py
pyscfad/df/incore.py
pyscfad/dft/__init__.py
pyscfad/dft/autoxc.py
pyscfad/dft/libxc.py
pyscfad/dft/numint.py
pyscfad/dft/rks.py
pyscfad/dft/uks.py
pyscfad/experimental/__init__.py
pyscfad/experimental/moleintor_cuint.py
pyscfad/experimental/util.py
pyscfad/fci/__init__.py
pyscfad/fci/fci_slow.py
pyscfad/geomopt/__init__.py
pyscfad/geomopt/geometric_solver.py
pyscfad/geomopt/geometric_solver_mpi.py
pyscfad/geomopt/log.ini
pyscfad/gto/__init__.py
pyscfad/gto/_mole_helper.py
pyscfad/gto/_moleintor_helper.py
pyscfad/gto/_moleintor_jvp.py
pyscfad/gto/_moleintor_vjp.py
pyscfad/gto/_pyscf_moleintor.py
pyscfad/gto/eval_gto.py
pyscfad/gto/mole.py
pyscfad/gto/mole_lite.py
pyscfad/gto/moleintor.py
pyscfad/gto/moleintor_lite.py
pyscfad/gw/__init__.py
pyscfad/gw/rpa.py
pyscfad/lib/__init__.py
pyscfad/lib/_numpy_helper_opt.py
pyscfad/lib/chkfile.py
pyscfad/lib/diis.py
pyscfad/lib/linalg_helper.py
pyscfad/lib/logger.py
pyscfad/lib/numpy_helper.py
pyscfad/lno/__init__.py
pyscfad/lno/_checkpointed.py
pyscfad/lno/ccsd.py
pyscfad/lno/ccsd_mpi.py
pyscfad/lno/ccsd_t.py
pyscfad/lno/ccsd_t_slow.py
pyscfad/lno/lno_base.py
pyscfad/lno/lno_base_mpi.py
pyscfad/lno/mp2.py
pyscfad/lno/mp2_mpi.py
pyscfad/lno/mp2_rdm.py
pyscfad/lno/tools.py
pyscfad/lo/__init__.py
pyscfad/lo/boys.py
pyscfad/lo/iao.py
pyscfad/lo/orth.py
pyscfad/lo/pipek.py
pyscfad/ml/__init__.py
pyscfad/ml/gto/__init__.py
pyscfad/ml/gto/basis_array.py
pyscfad/ml/gto/mole_pad.py
pyscfad/ml/scf/__init__.py
pyscfad/ml/scf/hf.py
pyscfad/ml/scf/hf_pad.py
pyscfad/ml/xtb/__init__.py
pyscfad/ml/xtb/param.py
pyscfad/ml/xtb/xtb_pad.py
pyscfad/mp/__init__.py
pyscfad/mp/dfmp2.py
pyscfad/mp/mp2.py
pyscfad/pbc/__init__.py
pyscfad/pbc/df/__init__.py
pyscfad/pbc/df/df_jk.py
pyscfad/pbc/df/fft.py
pyscfad/pbc/df/fft_jk.py
pyscfad/pbc/dft/__init__.py
pyscfad/pbc/dft/gen_grid.py
pyscfad/pbc/dft/krks.py
pyscfad/pbc/dft/numint.py
pyscfad/pbc/dft/rks.py
pyscfad/pbc/gto/__init__.py
pyscfad/pbc/gto/_latintor.py
pyscfad/pbc/gto/_pbcintor.py
pyscfad/pbc/gto/_pbcintor_lite.py
pyscfad/pbc/gto/cell.py
pyscfad/pbc/gto/cell_lite.py
pyscfad/pbc/gto/eval_gto.py
pyscfad/pbc/gto/pseudo/__init__.py
pyscfad/pbc/gto/pseudo/pp.py
pyscfad/pbc/gto/pseudo/pp_int.py
pyscfad/pbc/lib/__init__.py
pyscfad/pbc/lib/kpts_helper.py
pyscfad/pbc/scf/__init__.py
pyscfad/pbc/scf/hf.py
pyscfad/pbc/scf/khf.py
pyscfad/pbc/scf/khf_lite.py
pyscfad/pbc/tools/__init__.py
pyscfad/pbc/tools/pbc.py
pyscfad/prop/__init__.py
pyscfad/prop/polarizability/__init__.py
pyscfad/prop/polarizability/rhf.py
pyscfad/prop/thermo/__init__.py
pyscfad/prop/thermo/vib.py
pyscfad/scf/__init__.py
pyscfad/scf/_vhf.py
pyscfad/scf/addons.py
pyscfad/scf/anderson.py
pyscfad/scf/chkfile.py
pyscfad/scf/cphf.py
pyscfad/scf/diis.py
pyscfad/scf/hf.py
pyscfad/scf/hf_lite.py
pyscfad/scf/rohf.py
pyscfad/scf/sp2.py
pyscfad/scf/uhf.py
pyscfad/scipy/__init__.py
pyscfad/scipy/linalg.py
pyscfad/scipy/special.py
pyscfad/scipy/sparse/__init__.py
pyscfad/scipy/sparse/linalg.py
pyscfad/soscf/__init__.py
pyscfad/soscf/ciah.py
pyscfad/tdscf/__init__.py
pyscfad/tdscf/rhf.py
pyscfad/tools/__init__.py
pyscfad/tools/linear_solver.py
pyscfad/tools/timer.py
pyscfad/tools/util.py
pyscfad/xtb/__init__.py
pyscfad/xtb/kxtb.py
pyscfad/xtb/param.py
pyscfad/xtb/qbroyden.py
pyscfad/xtb/util.py
pyscfad/xtb/xtb.py
pyscfad/xtb/basis/__init__.py
pyscfad/xtb/basis/gfn1.dat
pyscfad/xtb/data/__init__.py
pyscfad/xtb/data/elements.py
pyscfad/xtb/data/gfn1-xtb.toml
pyscfad/xtb/data/radii.py
pyscfad/xtb/qmmm_pbc/itrf.py
pyscfadlib/build/build.py
pyscfadlib/build/tools/command.py
pyscfadlib/build/tools/utils.py
pyscfadlib/plugins/cuda/plugin_setup.py
pyscfadlib/pyscfadlib/__init__.py
pyscfadlib/pyscfadlib/gpu_solver.py
pyscfadlib/pyscfadlib/lapack.py
pyscfadlib/pyscfadlib/lib.py
pyscfadlib/pyscfadlib/version.py
pyscfadlib/pyscfadlib/tools/build_cuda_kernels_wheel.py
pyscfadlib/pyscfadlib/tools/build_utils.py
tests/test_dft.py
tests/test_scf.py