CHANGELOG
LICENSE
MANIFEST.in
README.md
setup.py
gpu4pyscf/__config__.py
gpu4pyscf/__init__.py
gpu4pyscf/_patch_pyscf.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/int3c2e_bdiv.py
gpu4pyscf/df/j_engine_3c2e.py
gpu4pyscf/df/grad/__init__.py
gpu4pyscf/df/grad/jk.py
gpu4pyscf/df/grad/rhf.py
gpu4pyscf/df/grad/rks.py
gpu4pyscf/df/grad/tdrhf.py
gpu4pyscf/df/grad/tdrks.py
gpu4pyscf/df/grad/tdrks_ris.py
gpu4pyscf/df/grad/tduhf.py
gpu4pyscf/df/grad/tduks.py
gpu4pyscf/df/grad/uhf.py
gpu4pyscf/df/grad/uks.py
gpu4pyscf/df/hessian/__init__.py
gpu4pyscf/df/hessian/jk.py
gpu4pyscf/df/hessian/rhf.py
gpu4pyscf/df/hessian/rks.py
gpu4pyscf/df/hessian/uhf.py
gpu4pyscf/df/hessian/uks.py
gpu4pyscf/df/nac/__init__.py
gpu4pyscf/df/nac/tdrhf.py
gpu4pyscf/df/nac/tdrks.py
gpu4pyscf/df/nac/tdrks_ris.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/mcfun_gpu.py
gpu4pyscf/dft/numint.py
gpu4pyscf/dft/numint2c.py
gpu4pyscf/dft/radi.py
gpu4pyscf/dft/rks.py
gpu4pyscf/dft/rks_lowmem.py
gpu4pyscf/dft/rkspu.py
gpu4pyscf/dft/roks.py
gpu4pyscf/dft/uks.py
gpu4pyscf/dft/ukspu.py
gpu4pyscf/dft/xc_alias.py
gpu4pyscf/dft/xc_deriv.py
gpu4pyscf/drivers/__init__.py
gpu4pyscf/drivers/basis_vDZP_NWCHEM.dat
gpu4pyscf/drivers/dft_3c_driver.py
gpu4pyscf/drivers/dft_driver.py
gpu4pyscf/drivers/ecp_vDZP_NWCHEM.dat
gpu4pyscf/drivers/opt_3c_driver.py
gpu4pyscf/drivers/opt_driver.py
gpu4pyscf/fci/__init__.py
gpu4pyscf/fci/direct_spin1.py
gpu4pyscf/geomopt/__init__.py
gpu4pyscf/geomopt/ase_solver.py
gpu4pyscf/grad/__init__.py
gpu4pyscf/grad/rhf.py
gpu4pyscf/grad/rks.py
gpu4pyscf/grad/rkspu.py
gpu4pyscf/grad/tdrhf.py
gpu4pyscf/grad/tdrks.py
gpu4pyscf/grad/tdrks_ris.py
gpu4pyscf/grad/tduhf.py
gpu4pyscf/grad/tduks.py
gpu4pyscf/grad/tduks_sf.py
gpu4pyscf/grad/uhf.py
gpu4pyscf/grad/uks.py
gpu4pyscf/grad/ukspu.py
gpu4pyscf/gto/__init__.py
gpu4pyscf/gto/ecp.py
gpu4pyscf/gto/int3c1e.py
gpu4pyscf/gto/int3c1e_ip.py
gpu4pyscf/gto/int3c1e_ipip.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/memcpy.py
gpu4pyscf/lib/multi_gpu.py
gpu4pyscf/lib/utils.py
gpu4pyscf/mp/__init__.py
gpu4pyscf/mp/dfmp2.py
gpu4pyscf/mp/mp2.py
gpu4pyscf/nac/__init__.py
gpu4pyscf/nac/finite_diff.py
gpu4pyscf/nac/mecp.py
gpu4pyscf/nac/tdrhf.py
gpu4pyscf/nac/tdrks.py
gpu4pyscf/nac/tdrks_ris.py
gpu4pyscf/pbc/__init__.py
gpu4pyscf/pbc/df/__init__.py
gpu4pyscf/pbc/df/aft.py
gpu4pyscf/pbc/df/aft_jk.py
gpu4pyscf/pbc/df/df.py
gpu4pyscf/pbc/df/df_jk.py
gpu4pyscf/pbc/df/df_jk_real.py
gpu4pyscf/pbc/df/fft.py
gpu4pyscf/pbc/df/fft_jk.py
gpu4pyscf/pbc/df/ft_ao.py
gpu4pyscf/pbc/df/int3c2e.py
gpu4pyscf/pbc/df/rsdf_builder.py
gpu4pyscf/pbc/dft/__init__.py
gpu4pyscf/pbc/dft/gen_grid.py
gpu4pyscf/pbc/dft/krks.py
gpu4pyscf/pbc/dft/krkspu.py
gpu4pyscf/pbc/dft/kuks.py
gpu4pyscf/pbc/dft/kukspu.py
gpu4pyscf/pbc/dft/multigrid.py
gpu4pyscf/pbc/dft/multigrid_v2.py
gpu4pyscf/pbc/dft/numint.py
gpu4pyscf/pbc/dft/rks.py
gpu4pyscf/pbc/dft/uks.py
gpu4pyscf/pbc/grad/__init__.py
gpu4pyscf/pbc/grad/krhf.py
gpu4pyscf/pbc/grad/krhf_stress.py
gpu4pyscf/pbc/grad/krks.py
gpu4pyscf/pbc/grad/krks_stress.py
gpu4pyscf/pbc/grad/krkspu.py
gpu4pyscf/pbc/grad/kuhf.py
gpu4pyscf/pbc/grad/kuhf_stress.py
gpu4pyscf/pbc/grad/kuks.py
gpu4pyscf/pbc/grad/kuks_stress.py
gpu4pyscf/pbc/grad/kukspu.py
gpu4pyscf/pbc/grad/pp.py
gpu4pyscf/pbc/grad/rhf.py
gpu4pyscf/pbc/grad/rhf_stress.py
gpu4pyscf/pbc/grad/rks.py
gpu4pyscf/pbc/grad/rks_stress.py
gpu4pyscf/pbc/grad/uhf.py
gpu4pyscf/pbc/grad/uhf_stress.py
gpu4pyscf/pbc/grad/uks.py
gpu4pyscf/pbc/grad/uks_stress.py
gpu4pyscf/pbc/gto/__init__.py
gpu4pyscf/pbc/gto/int1e.py
gpu4pyscf/pbc/lib/__init__.py
gpu4pyscf/pbc/lib/kpts_helper.py
gpu4pyscf/pbc/scf/__init__.py
gpu4pyscf/pbc/scf/hf.py
gpu4pyscf/pbc/scf/j_engine.py
gpu4pyscf/pbc/scf/khf.py
gpu4pyscf/pbc/scf/kuhf.py
gpu4pyscf/pbc/scf/rsjk.py
gpu4pyscf/pbc/scf/smearing.py
gpu4pyscf/pbc/scf/uhf.py
gpu4pyscf/pbc/tools/__init__.py
gpu4pyscf/pbc/tools/k2gamma.py
gpu4pyscf/pbc/tools/pbc.py
gpu4pyscf/pop/__init__.py
gpu4pyscf/pop/esp.py
gpu4pyscf/properties/__init__.py
gpu4pyscf/properties/eda.py
gpu4pyscf/properties/ir.py
gpu4pyscf/properties/polarizability.py
gpu4pyscf/properties/raman.py
gpu4pyscf/properties/shielding.py
gpu4pyscf/qmmm/__init__.py
gpu4pyscf/qmmm/chelpg.py
gpu4pyscf/qmmm/external_field.py
gpu4pyscf/qmmm/itrf.py
gpu4pyscf/qmmm/pbc/__init__.py
gpu4pyscf/qmmm/pbc/itrf.py
gpu4pyscf/qmmm/pbc/mm_mole.py
gpu4pyscf/qmmm/pbc/tools.py
gpu4pyscf/scf/__init__.py
gpu4pyscf/scf/_response_functions.py
gpu4pyscf/scf/addons.py
gpu4pyscf/scf/cphf.py
gpu4pyscf/scf/diis.py
gpu4pyscf/scf/dispersion.py
gpu4pyscf/scf/ghf.py
gpu4pyscf/scf/hf.py
gpu4pyscf/scf/hf_lowmem.py
gpu4pyscf/scf/hf_symm.py
gpu4pyscf/scf/int2c2e.py
gpu4pyscf/scf/int4c2e.py
gpu4pyscf/scf/j_engine.py
gpu4pyscf/scf/jk.py
gpu4pyscf/scf/rohf.py
gpu4pyscf/scf/smearing.py
gpu4pyscf/scf/soscf.py
gpu4pyscf/scf/ucphf.py
gpu4pyscf/scf/uhf.py
gpu4pyscf/scf/uhf_symm.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
gpu4pyscf/solvent/tdscf/__init__.py
gpu4pyscf/solvent/tdscf/pcm.py
gpu4pyscf/tdscf/__init__.py
gpu4pyscf/tdscf/_krylov_tools.py
gpu4pyscf/tdscf/_lr_eig.py
gpu4pyscf/tdscf/_uhf_resp_sf.py
gpu4pyscf/tdscf/math_helper.py
gpu4pyscf/tdscf/parameter.py
gpu4pyscf/tdscf/rhf.py
gpu4pyscf/tdscf/ris.py
gpu4pyscf/tdscf/rks.py
gpu4pyscf/tdscf/spectralib.py
gpu4pyscf/tdscf/uhf.py
gpu4pyscf/tdscf/uks.py
gpu4pyscf/tools/__init__.py
gpu4pyscf/tools/ase_interface.py
gpu4pyscf/tools/method_config.py