LICENSE
MANIFEST.in
README.md
setup.py
gpu4pyscf/__config__.py
gpu4pyscf/__init__.py
gpu4pyscf.egg-info/PKG-INFO
gpu4pyscf.egg-info/SOURCES.txt
gpu4pyscf.egg-info/dependency_links.txt
gpu4pyscf.egg-info/requires.txt
gpu4pyscf.egg-info/top_level.txt
gpu4pyscf/cc/__init__.py
gpu4pyscf/cc/ccsd_incore.py
gpu4pyscf/df/__init__.py
gpu4pyscf/df/cderi.py
gpu4pyscf/df/df.py
gpu4pyscf/df/df_jk.py
gpu4pyscf/df/int3c2e.py
gpu4pyscf/df/grad/__init__.py
gpu4pyscf/df/grad/rhf.py
gpu4pyscf/df/grad/rks.py
gpu4pyscf/df/grad/uhf.py
gpu4pyscf/df/grad/uks.py
gpu4pyscf/df/hessian/__init__.py
gpu4pyscf/df/hessian/rhf.py
gpu4pyscf/df/hessian/rks.py
gpu4pyscf/df/hessian/uhf.py
gpu4pyscf/df/hessian/uks.py
gpu4pyscf/dft/__init__.py
gpu4pyscf/dft/gen_grid.py
gpu4pyscf/dft/gks.py
gpu4pyscf/dft/libxc.py
gpu4pyscf/dft/libxc_structs.py
gpu4pyscf/dft/numint.py
gpu4pyscf/dft/radi.py
gpu4pyscf/dft/rks.py
gpu4pyscf/dft/roks.py
gpu4pyscf/dft/uks.py
gpu4pyscf/dft/xc_alias.py
gpu4pyscf/dft/xc_deriv.py
gpu4pyscf/drivers/__init__.py
gpu4pyscf/drivers/dft_driver.py
gpu4pyscf/drivers/opt_driver.py
gpu4pyscf/fci/__init__.py
gpu4pyscf/fci/direct_spin1.py
gpu4pyscf/grad/__init__.py
gpu4pyscf/grad/dispersion.py
gpu4pyscf/grad/rhf.py
gpu4pyscf/grad/rks.py
gpu4pyscf/grad/uhf.py
gpu4pyscf/grad/uks.py
gpu4pyscf/gto/__init__.py
gpu4pyscf/gto/mole.py
gpu4pyscf/hessian/__init__.py
gpu4pyscf/hessian/dispersion.py
gpu4pyscf/hessian/rhf.py
gpu4pyscf/hessian/rks.py
gpu4pyscf/hessian/uhf.py
gpu4pyscf/hessian/uks.py
gpu4pyscf/lib/__init__.py
gpu4pyscf/lib/cublas.py
gpu4pyscf/lib/cupy_helper.py
gpu4pyscf/lib/cusolver.py
gpu4pyscf/lib/cutensor.py
gpu4pyscf/lib/diis.py
gpu4pyscf/lib/logger.py
gpu4pyscf/lib/utils.py
gpu4pyscf/mp/__init__.py
gpu4pyscf/mp/dfmp2.py
gpu4pyscf/mp/mp2.py
gpu4pyscf/properties/__init__.py
gpu4pyscf/properties/ir.py
gpu4pyscf/properties/polarizability.py
gpu4pyscf/properties/shielding.py
gpu4pyscf/qmmm/__init__.py
gpu4pyscf/qmmm/chelpg.py
gpu4pyscf/scf/__init__.py
gpu4pyscf/scf/_response_functions.py
gpu4pyscf/scf/cphf.py
gpu4pyscf/scf/diis.py
gpu4pyscf/scf/dispersion.py
gpu4pyscf/scf/ghf.py
gpu4pyscf/scf/hf.py
gpu4pyscf/scf/int4c2e.py
gpu4pyscf/scf/rohf.py
gpu4pyscf/scf/ucphf.py
gpu4pyscf/scf/uhf.py
gpu4pyscf/solvent/__init__.py
gpu4pyscf/solvent/_attach_solvent.py
gpu4pyscf/solvent/pcm.py
gpu4pyscf/solvent/smd.py
gpu4pyscf/solvent/smd_experiment.py
gpu4pyscf/solvent/grad/__init__.py
gpu4pyscf/solvent/grad/pcm.py
gpu4pyscf/solvent/grad/smd.py
gpu4pyscf/solvent/grad/smd_experiment.py
gpu4pyscf/solvent/hessian/__init__.py
gpu4pyscf/solvent/hessian/pcm.py
gpu4pyscf/solvent/hessian/smd.py
gpu4pyscf/solvent/hessian/smd_experiment.py