├── .coveragerc ├── .flake8 ├── .gitattribute ├── .github └── workflows │ ├── libxc_wheel.yml │ ├── lint.yml │ ├── nightly_build.yml │ ├── pypi_wheel.yml │ ├── run_ci.sh │ ├── sdk.yml │ ├── unittest-dev.yml │ └── unittest.yml ├── .gitignore ├── .gitmodules ├── .ruff.toml ├── .vscode └── settings.json ├── CHANGELOG ├── CONTRIBUTING.md ├── CONTRIBUTORS ├── LICENSE ├── MANIFEST.in ├── README.md ├── benchmarks ├── README.md ├── cupy_helper │ ├── benchmark_cart2sph.py │ ├── benchmark_cutensor.py │ ├── benchmark_grouped_gemm.py │ └── benchmark_memory_copy.py ├── df │ ├── benchmark_df.json │ ├── df_pyscf_psi4.md │ ├── df_pyscf_qchem.md │ ├── dft_driver.py │ ├── generate_df_tables.py │ ├── generate_solvent_tables.py │ └── solvent_pyscf_qchem.md ├── gto │ └── benchmark_ecp.py ├── lib │ └── utils.py ├── molecules │ ├── gly │ │ ├── gly100.xyz │ │ ├── gly110.xyz │ │ ├── gly120.xyz │ │ ├── gly30.xyz │ │ ├── gly40.xyz │ │ ├── gly50.xyz │ │ ├── gly60.xyz │ │ ├── gly70.xyz │ │ ├── gly80.xyz │ │ └── gly90.xyz │ ├── organic │ │ ├── 020_Vitamin_C.xyz │ │ ├── 031_Inosine.xyz │ │ ├── 033_Bisphenol_A.xyz │ │ ├── 037_Mg_Porphin.xyz │ │ ├── 042_Penicillin_V.xyz │ │ ├── 045_Ochratoxin_A.xyz │ │ ├── 052_Cetirizine.xyz │ │ ├── 057_Tamoxifen.xyz │ │ ├── 066_Raffinose.xyz │ │ ├── 084_Sphingomyelin.xyz │ │ ├── 095_Azadirachtin.xyz │ │ ├── 113_Taxol.xyz │ │ └── 168_Valinomycin.xyz │ └── water_clusters │ │ ├── 002.xyz │ │ ├── 003.xyz │ │ ├── 004.xyz │ │ ├── 005.xyz │ │ ├── 006.xyz │ │ ├── 007.xyz │ │ ├── 008.xyz │ │ ├── 009.xyz │ │ └── 010.xyz ├── scf │ ├── benchmark_scf.json │ ├── dft_driver.py │ ├── generate_scf_tables.py │ ├── scf_pyscf_psi4.md │ └── scf_pyscf_qchem.md ├── scripts │ ├── psi4_driver.py │ └── qchem_driver.py ├── smd │ ├── MNSolDataBase.py │ └── benchmark_smd.py └── ts │ └── benchmark_ts.py ├── dockerfiles ├── manylinux │ ├── Dockerfile │ ├── build_dockers.sh │ ├── build_wheels.sh │ └── install_cuda.sh └── ubuntu_devel │ └── Dockerfile ├── examples ├── 00-h2o.py ├── 01-h2o_with_dispersion.py ├── 02-h2o_geomopt.py ├── 03-h2o_dzvp.py ├── 04-h2o_esp.py ├── 05-h2o_multipole_moment.py ├── 06-h2o_direct_scf.py ├── 07-transition_state.py ├── 09-dump_electron_density.py ├── 10-dft_with_ecp.py ├── 11-dft_smearing.py ├── 11-dft_with_nlc.py ├── 12-remove_linear_dep.py ├── 13-einsum_engine.py ├── 14-pcm_solvent.py ├── 15-chelpg.py ├── 16-smd_solvent.py ├── 17-to_gpu_to_cpu.py ├── 18-ccsd.py ├── 19-unrestricted_dft.py ├── 20-dfmp2.py ├── 21-specify_gpu.py ├── 22-resp_charge.py ├── 23-j_engine.py ├── 24-qmmm_pbc.py ├── 25-cp_bsse.py ├── 26-tddft_and_gradient.py ├── 27-ase.py ├── 27-ase_lattice_optimization.py ├── 28-tddft_with_solvent.py ├── 29-polarizability.py ├── 30-nmr.py ├── 31-ir_intensity.py ├── 32-tddft_ris.py ├── 33-tddft_excitedstate_opt.py ├── 34-tddft-nacv.py ├── 35-raman_intensity.py ├── 36-amlo_eda.py ├── 36-tddft-ris-grad-opt.py ├── 37-tddft_ris_gradient.py ├── 38-tddft_ris_nacv.py ├── 39-tddft-mecp.py ├── 39_ris_preconditioned_TDA_TDDFT.py ├── 40-all_electron_scf.py ├── 41-multigrid_dft.py ├── 42-pbc_geometry_optimization.py ├── CBr.xyz ├── Tamoxifen.xyz ├── Vitamin_C.xyz ├── advanced │ └── geometric_torsionscan │ │ ├── .gitignore │ │ ├── geometric_scan.txt │ │ ├── geometric_torsionscan.py │ │ └── plot_result.py ├── dft_driver.py ├── hess_qchem.txt └── tutorials │ └── MRS2025-pyscf-gpu4pyscf.ipynb ├── gpu4pyscf ├── __config__.py ├── __init__.py ├── _patch_pyscf.py ├── cc │ ├── __init__.py │ ├── ccsd_incore.py │ └── tests │ │ └── test_ccsd.py ├── df │ ├── __init__.py │ ├── cderi.py │ ├── df.py │ ├── df_jk.py │ ├── grad │ │ ├── __init__.py │ │ ├── jk.py │ │ ├── rhf.py │ │ ├── rks.py │ │ ├── tdrhf.py │ │ ├── tdrks.py │ │ ├── tdrks_ris.py │ │ ├── tduhf.py │ │ ├── tduks.py │ │ ├── uhf.py │ │ └── uks.py │ ├── hessian │ │ ├── __init__.py │ │ ├── jk.py │ │ ├── rhf.py │ │ ├── rks.py │ │ ├── tests │ │ │ ├── test_df_rhf_hessian.py │ │ │ ├── test_df_rks_hessian.py │ │ │ ├── test_df_uhf_hessian.py │ │ │ └── test_df_uks_hessian.py │ │ ├── uhf.py │ │ └── uks.py │ ├── int3c2e.py │ ├── int3c2e_bdiv.py │ ├── j_engine_3c2e.py │ ├── nac │ │ ├── __init__.py │ │ ├── tdrhf.py │ │ ├── tdrks.py │ │ └── tdrks_ris.py │ └── tests │ │ ├── test_df_ecp.py │ │ ├── test_df_geomopt.py │ │ ├── test_df_hessian.py │ │ ├── test_df_int3c2e.py │ │ ├── test_df_jk.py │ │ ├── test_df_rhf.py │ │ ├── test_df_rhf_grad.py │ │ ├── test_df_rks.py │ │ ├── test_df_rks_grad.py │ │ ├── test_df_tddft_ris.py │ │ ├── test_df_tddft_ris_nac.py │ │ ├── test_df_tdrhf_grad.py │ │ ├── test_df_tdrhf_nac.py │ │ ├── test_df_tdrks_grad.py │ │ ├── test_df_tdrks_nac.py │ │ ├── test_df_tdrks_ris_grad.py │ │ ├── test_df_tduhf_grad.py │ │ ├── test_df_tduks_grad.py │ │ ├── test_df_uhf.py │ │ ├── test_df_uks.py │ │ ├── test_df_uks_grad.py │ │ └── test_int3c2e.py ├── dft │ ├── __init__.py │ ├── gen_grid.py │ ├── gks.py │ ├── libxc.py │ ├── libxc_structs.py │ ├── mcfun_gpu.py │ ├── numint.py │ ├── numint2c.py │ ├── radi.py │ ├── rks.py │ ├── rks_lowmem.py │ ├── rkspu.py │ ├── roks.py │ ├── tests │ │ ├── test_ao_values.py │ │ ├── test_dft_ecp.py │ │ ├── test_dftu.py │ │ ├── test_gks.py │ │ ├── test_grids.py │ │ ├── test_libxc.py │ │ ├── test_numint.py │ │ ├── test_numint2c.py │ │ ├── test_rks.py │ │ ├── test_rks_lowmem.py │ │ └── test_uks.py │ ├── uks.py │ ├── ukspu.py │ ├── xc_alias.py │ └── xc_deriv.py ├── drivers │ ├── Vitamin_C.xyz │ ├── __init__.py │ ├── basis_vDZP_NWCHEM.dat │ ├── constraints.txt │ ├── dft_3c_driver.py │ ├── dft_b973c_sample.json │ ├── dft_driver.py │ ├── dft_r2scan3c_sample.json │ ├── dft_sample.json │ ├── dft_wb97x3c_sample.json │ ├── ecp_vDZP_NWCHEM.dat │ ├── ethane.xyz │ ├── h2o.xyz │ ├── opt_3c_driver.py │ ├── opt_b973c_sample.json │ ├── opt_driver.py │ ├── opt_r2scan3c_sample.json │ ├── opt_sample.json │ └── opt_wb97x3c_sample.json ├── fci │ ├── __init__.py │ ├── direct_spin1.py │ └── tests │ │ └── test_direct_spin1.py ├── geomopt │ ├── __init__.py │ ├── ase_solver.py │ └── tests │ │ └── test_pbc_geomopt_ase.py ├── grad │ ├── __init__.py │ ├── rhf.py │ ├── rks.py │ ├── rkspu.py │ ├── tdrhf.py │ ├── tdrks.py │ ├── tdrks_ris.py │ ├── tduhf.py │ ├── tduks.py │ ├── tduks_sf.py │ ├── tests │ │ ├── test_geomopt.py │ │ ├── test_grad_rkspu.py │ │ ├── test_grad_ukspu.py │ │ ├── test_grid_response.py │ │ ├── test_level_shift_grad.py │ │ ├── test_lowmem_grad.py │ │ ├── test_rhf_grad.py │ │ ├── test_rks_grad.py │ │ ├── test_tddft_opt.py │ │ ├── test_tddft_ris_grad.py │ │ ├── test_tddft_ris_opt.py │ │ ├── test_tdrhf_grad.py │ │ ├── test_tdrks_grad.py │ │ ├── test_tduhf_grad.py │ │ ├── test_tduks_grad.py │ │ ├── test_tduks_sf_grad.py │ │ ├── test_uhf_grad.py │ │ ├── test_uks_grad.py │ │ └── test_vv10_grid.py │ ├── uhf.py │ ├── uks.py │ └── ukspu.py ├── gto │ ├── __init__.py │ ├── ecp.py │ ├── int3c1e.py │ ├── int3c1e_ip.py │ ├── int3c1e_ipip.py │ ├── mole.py │ └── tests │ │ ├── test_ecp.py │ │ ├── test_int1e_grids.py │ │ ├── test_int1e_grids_ip.py │ │ ├── test_int1e_grids_ipip.py │ │ └── test_mole.py ├── hessian │ ├── __init__.py │ ├── dispersion.py │ ├── rhf.py │ ├── rks.py │ ├── tests │ │ ├── test_large_exponent.py │ │ ├── test_level_shift_hessian.py │ │ ├── test_rhf_hessian.py │ │ ├── test_rks_hessian.py │ │ ├── test_rks_hessian_grid_response.py │ │ ├── test_uhf_hessian.py │ │ ├── test_uks_hessian.py │ │ └── test_vv10_hessian.py │ ├── uhf.py │ └── uks.py ├── lib │ ├── CMakeLists.txt │ ├── __init__.py │ ├── cublas.py │ ├── cupy_helper.py │ ├── cupy_helper │ │ ├── CMakeLists.txt │ │ ├── add_sparse.cu │ │ ├── async_d2h_2d.cu │ │ ├── block_diag.cu │ │ ├── cart2sph.cu │ │ ├── dist_matrix.cu │ │ ├── grouped_dot.cu │ │ ├── grouped_gemm.cu │ │ ├── sparse_cderi.cu │ │ ├── take_last2d.cu │ │ ├── transpose.cu │ │ └── unpack.cu │ ├── cusolver.py │ ├── cutensor.py │ ├── diis.py │ ├── ecp │ │ ├── CMakeLists.txt │ │ ├── bessel.cu │ │ ├── cart2sph.cu │ │ ├── common.cu │ │ ├── ecp.h │ │ ├── ecp_type1.cu │ │ ├── ecp_type1_ip.cu │ │ ├── ecp_type1_ipip.cu │ │ ├── ecp_type2.cu │ │ ├── ecp_type2_ip.cu │ │ ├── ecp_type2_ipip.cu │ │ ├── gauss_chebyshev.cu │ │ ├── generate_cart2sph.py │ │ ├── generate_type1_ang_nuc.py │ │ ├── generate_type2_ang_nuc.py │ │ ├── nr_ecp_driver.cu │ │ ├── type1_ang_nuc.cu │ │ └── type2_ang_nuc.cu │ ├── gdft │ │ ├── CMakeLists.txt │ │ ├── contract_rho.cu │ │ ├── contract_rho.cuh │ │ ├── gen_grids.cu │ │ ├── libxc.cu │ │ ├── libxc.h │ │ ├── nr_eval_gto.cu │ │ ├── nr_eval_gto.cuh │ │ ├── nr_numint_sparse.cu │ │ └── vv10.cu │ ├── gint-rys │ │ ├── CMakeLists.txt │ │ ├── fill_int3c2e.cu │ │ ├── fill_int3c2e_bdiv.cu │ │ ├── gint_driver.cu │ │ ├── int3c2e.cuh │ │ ├── rys_constant.cu │ │ ├── rys_roots_dat.cu │ │ ├── unrolled_int3c2e.cu │ │ └── unrolled_int3c2e_bdiv.cu │ ├── gint │ │ ├── CMakeLists.txt │ │ ├── bpcache.cu │ │ ├── cart2sph.cu │ │ ├── cint2e.cuh │ │ ├── config.h │ │ ├── constant.cu │ │ ├── cuda_alloc.cuh │ │ ├── fill_ints.cu │ │ ├── g1e.cu │ │ ├── g1e_ip_root_1.cu │ │ ├── g1e_root_1.cu │ │ ├── g2e.c │ │ ├── g2e.cu │ │ ├── g2e.h │ │ ├── g2e_root1.cu │ │ ├── g2e_root2.cu │ │ ├── g2e_root3.cu │ │ ├── g2e_root_n.cu │ │ ├── g3c1e.cu │ │ ├── g3c1e_ip.cu │ │ ├── g3c1e_ipip.cu │ │ ├── g3c2e.cu │ │ ├── g3c2e_ip1.cu │ │ ├── g3c2e_ip1ip2.cu │ │ ├── g3c2e_ip2.cu │ │ ├── g3c2e_ipip1.cu │ │ ├── g3c2e_ipip2.cu │ │ ├── g3c2e_ipvip1.cu │ │ ├── gint.h │ │ ├── gint1e.h │ │ ├── gout2e.cuh │ │ ├── gout3c2e.cu │ │ ├── j_engine_matrix_reorder.c │ │ ├── nr_fill_ao_int3c1e.cu │ │ ├── nr_fill_ao_int3c1e_ip.cu │ │ ├── nr_fill_ao_int3c1e_ipip.cu │ │ ├── nr_fill_ao_int3c2e.cu │ │ ├── nr_fill_ao_int3c2e_general.cu │ │ ├── nr_fill_ao_int3c2e_ip1.cu │ │ ├── nr_fill_ao_int3c2e_ip1ip2.cu │ │ ├── nr_fill_ao_int3c2e_ip2.cu │ │ ├── nr_fill_ao_int3c2e_ipip1.cu │ │ ├── nr_fill_ao_int3c2e_ipip2.cu │ │ ├── nr_fill_ao_int3c2e_ipvip1.cu │ │ ├── nr_fill_ao_ints.cu │ │ ├── pair_data.c │ │ ├── reduction.cu │ │ ├── rys_roots.cu │ │ └── rys_roots_dat.cu │ ├── gvhf-md │ │ ├── CMakeLists.txt │ │ ├── boys.cu │ │ ├── contract_int3c2e.cu │ │ ├── md_contract_j.cu │ │ ├── md_indices.cu │ │ ├── md_j.cuh │ │ ├── md_j_driver.cu │ │ ├── md_pairdata.c │ │ ├── pbc_md_contract_j.cu │ │ ├── unrolled_md_j.cu │ │ └── unrolled_md_j_4dm.cu │ ├── gvhf-rys │ │ ├── CMakeLists.txt │ │ ├── cart2xyz.c │ │ ├── contract_int3c2e.cu │ │ ├── create_tasks.cu │ │ ├── gamma_inc.cu │ │ ├── nr_sr_estimator.c │ │ ├── rys_constant.cu │ │ ├── rys_contract_j.cu │ │ ├── rys_contract_jk.cu │ │ ├── rys_contract_jk_ip1.cu │ │ ├── rys_contract_jk_ip2.cu │ │ ├── rys_contract_k.cu │ │ ├── rys_contract_k.cuh │ │ ├── rys_jk_driver.cu │ │ ├── rys_roots.cu │ │ ├── rys_roots.cuh │ │ ├── rys_roots_dat.cu │ │ ├── rys_roots_for_k.cu │ │ ├── unrolled_ejk_ip1.cu │ │ ├── unrolled_ejk_ip2_type12.cu │ │ ├── unrolled_ejk_ip2_type3.cu │ │ ├── unrolled_rys_j.cu │ │ ├── unrolled_rys_jk.cu │ │ ├── unrolled_rys_jk_ip1.cu │ │ ├── unrolled_rys_k.cu │ │ └── vhf.cuh │ ├── gvhf │ │ ├── CMakeLists.txt │ │ ├── constant.cu │ │ ├── constant.cuh │ │ ├── contract_jk.cu │ │ ├── g2e.cu │ │ ├── g2e_get_veff_ip1.cu │ │ ├── g2e_get_veff_ip1_root2.cu │ │ ├── g2e_ip1.cu │ │ ├── g2e_ip1_root2.cu │ │ ├── g2e_ip1_root3.cu │ │ ├── g2e_root2.cu │ │ ├── g2e_root3.cu │ │ ├── g3c2e.cuh │ │ ├── g3c2e_ip1.cu │ │ ├── g3c2e_ip2.cu │ │ ├── g3c2e_pass1.cu │ │ ├── g3c2e_pass2.cu │ │ ├── get_veff_driver_ip1.cu │ │ ├── gvhf.h │ │ ├── nr_jk_driver.cu │ │ ├── nr_jk_driver_int3c2e_ip1.cu │ │ ├── nr_jk_driver_int3c2e_ip2.cu │ │ ├── nr_jk_driver_int3c2e_pass1.cu │ │ ├── nr_jk_driver_int3c2e_pass2.cu │ │ ├── nr_jk_driver_ip1.cu │ │ └── rys_roots_dat.cu │ ├── logger.py │ ├── memcpy.py │ ├── multi_gpu.py │ ├── multigrid │ │ ├── CMakeLists.txt │ │ ├── cart2xyz.cu │ │ ├── estimator.cu │ │ ├── eval_mat_gga.cu │ │ ├── eval_mat_lda.cu │ │ ├── eval_mat_tau.cu │ │ ├── eval_rho.cu │ │ ├── eval_tau.cu │ │ ├── loader.cu │ │ ├── mg_driver.cu │ │ ├── multigrid.cuh │ │ └── multigrid_v2 │ │ │ ├── cartesian.cuh │ │ │ ├── constant_objects.cuh │ │ │ ├── drivers.cu │ │ │ ├── eval_xc.cu │ │ │ ├── eval_xc_grad.cu │ │ │ ├── evaluation.cuh │ │ │ ├── gradient.cuh │ │ │ ├── screen.cu │ │ │ ├── screening.cuh │ │ │ └── utils.cuh │ ├── pbc │ │ ├── CMakeLists.txt │ │ ├── create_tasks.cu │ │ ├── estimator.cu │ │ ├── fill_int2c2e.cu │ │ ├── fill_int3c2e.cu │ │ ├── fill_int3c2e_v2.cu │ │ ├── ft_ao.cu │ │ ├── ft_ao.cuh │ │ ├── ft_ao_bdiv.cu │ │ ├── ft_ao_ip1.cu │ │ ├── int3c2e.cuh │ │ ├── nr_eval_gto.cu │ │ ├── overlap.cu │ │ ├── pbc.cuh │ │ ├── pbc_driver.cu │ │ ├── rys_contract_jk_ip1.cu │ │ ├── rys_contract_k.cu │ │ ├── rys_roots_dat.cu │ │ ├── sorting.c │ │ ├── supmol_sr_estimator.cu │ │ ├── unrolled_ft_ao.cu │ │ └── unrolled_int3c2e.cu │ ├── solvent │ │ ├── CMakeLists.txt │ │ ├── mnsol.F │ │ ├── mnsol_interface.f90 │ │ ├── mnsol_mem.F │ │ └── pcm.cu │ ├── tests │ │ ├── test_cublas.py │ │ ├── test_cupy_helper.py │ │ ├── test_cusolver.py │ │ ├── test_cutensor.py │ │ ├── test_dftd3.py │ │ ├── test_dftd4.py │ │ ├── test_diis.py │ │ ├── test_multi_gpu.py │ │ └── test_to_gpu.py │ └── utils.py ├── mp │ ├── __init__.py │ ├── dfmp2.py │ ├── mp2.py │ └── tests │ │ └── test_mp2.py ├── nac │ ├── __init__.py │ ├── finite_diff.py │ ├── mecp.py │ ├── tdrhf.py │ ├── tdrks.py │ ├── tdrks_ris.py │ └── tests │ │ ├── test_tdrhf_mecp.py │ │ ├── test_tdrhf_nac_ee.py │ │ ├── test_tdrhf_nac_ge.py │ │ ├── test_tdrhf_nac_scanner.py │ │ ├── test_tdrks_nac_ee.py │ │ ├── test_tdrks_nac_ge.py │ │ ├── test_tdrks_nac_scanner.py │ │ ├── test_tdrks_ris_mecp.py │ │ ├── test_tdrks_ris_nac_ee.py │ │ ├── test_tdrks_ris_nac_ge.py │ │ └── test_tdrks_ris_nac_scanner.py ├── pbc │ ├── __init__.py │ ├── df │ │ ├── __init__.py │ │ ├── aft.py │ │ ├── aft_jk.py │ │ ├── df.py │ │ ├── df_jk.py │ │ ├── df_jk_real.py │ │ ├── fft.py │ │ ├── fft_jk.py │ │ ├── ft_ao.py │ │ ├── int3c2e.py │ │ ├── rsdf_builder.py │ │ └── tests │ │ │ ├── test_pbc_aft.py │ │ │ ├── test_pbc_df.py │ │ │ ├── test_pbc_ft_ao.py │ │ │ ├── test_pbc_int3c2e.py │ │ │ └── test_rsdf_builder.py │ ├── dft │ │ ├── __init__.py │ │ ├── gen_grid.py │ │ ├── krks.py │ │ ├── krkspu.py │ │ ├── kuks.py │ │ ├── kukspu.py │ │ ├── multigrid.py │ │ ├── multigrid_v2.py │ │ ├── numint.py │ │ ├── rks.py │ │ ├── tests │ │ │ ├── test_multigrid.py │ │ │ ├── test_multigrid_v2.py │ │ │ ├── test_pbc_dftu.py │ │ │ ├── test_pbc_grids.py │ │ │ ├── test_pbc_krks.py │ │ │ ├── test_pbc_krkspu.py │ │ │ ├── test_pbc_kukspu.py │ │ │ ├── test_pbc_numint.py │ │ │ ├── test_pbc_rks.py │ │ │ └── test_pbc_uks.py │ │ └── uks.py │ ├── grad │ │ ├── __init__.py │ │ ├── krhf.py │ │ ├── krhf_stress.py │ │ ├── krks.py │ │ ├── krks_stress.py │ │ ├── krkspu.py │ │ ├── kuhf.py │ │ ├── kuhf_stress.py │ │ ├── kuks.py │ │ ├── kuks_stress.py │ │ ├── kukspu.py │ │ ├── pp.py │ │ ├── rhf.py │ │ ├── rhf_stress.py │ │ ├── rks.py │ │ ├── rks_stress.py │ │ ├── tests │ │ │ ├── test_pbc_grad_krhf.py │ │ │ ├── test_pbc_grad_krks.py │ │ │ ├── test_pbc_grad_krkspu.py │ │ │ ├── test_pbc_grad_kuhf.py │ │ │ ├── test_pbc_grad_kuks.py │ │ │ ├── test_pbc_grad_kukspu.py │ │ │ ├── test_pbc_grad_rks.py │ │ │ ├── test_pbc_grad_uks.py │ │ │ ├── test_pbc_krhf_stress.py │ │ │ ├── test_pbc_krks_stress.py │ │ │ ├── test_pbc_kuhf_stress.py │ │ │ ├── test_pbc_kuks_stress.py │ │ │ ├── test_pbc_rks_stress.py │ │ │ └── test_pbc_uks_stress.py │ │ ├── uhf.py │ │ ├── uhf_stress.py │ │ ├── uks.py │ │ └── uks_stress.py │ ├── gto │ │ ├── __init__.py │ │ ├── int1e.py │ │ └── tests │ │ │ └── test_pbc_int1e.py │ ├── lib │ │ ├── __init__.py │ │ ├── kpts_helper.py │ │ └── tests │ │ │ └── test_kpts_helper.py │ ├── scf │ │ ├── __init__.py │ │ ├── hf.py │ │ ├── j_engine.py │ │ ├── khf.py │ │ ├── kuhf.py │ │ ├── rsjk.py │ │ ├── smearing.py │ │ ├── tests │ │ │ ├── test_pbc_scf_diffuse_orbital.py │ │ │ ├── test_pbc_scf_hf.py │ │ │ ├── test_pbc_scf_j_engine.py │ │ │ ├── test_pbc_scf_jk.py │ │ │ ├── test_pbc_scf_smearing.py │ │ │ └── test_pbc_scf_uhf.py │ │ └── uhf.py │ └── tools │ │ ├── __init__.py │ │ ├── k2gamma.py │ │ └── pbc.py ├── pop │ ├── __init__.py │ ├── esp.py │ └── tests │ │ └── test_pop.py ├── properties │ ├── __init__.py │ ├── eda.py │ ├── ir.py │ ├── polarizability.py │ ├── raman.py │ ├── shielding.py │ └── tests │ │ ├── test_eda.py │ │ ├── test_ir_intensity.py │ │ ├── test_polarizability.py │ │ ├── test_raman_intensity.py │ │ └── test_shielding.py ├── qmmm │ ├── __init__.py │ ├── chelpg.py │ ├── external_field.py │ ├── itrf.py │ ├── pbc │ │ ├── __init__.py │ │ ├── itrf.py │ │ ├── mm_mole.py │ │ ├── tests │ │ │ └── test_qmmm.py │ │ └── tools.py │ └── tests │ │ ├── test_chelpg.py │ │ ├── test_external_field.py │ │ └── test_itrf.py ├── scf │ ├── __init__.py │ ├── _response_functions.py │ ├── addons.py │ ├── cphf.py │ ├── diis.py │ ├── dispersion.py │ ├── ghf.py │ ├── hf.py │ ├── hf_lowmem.py │ ├── hf_symm.py │ ├── int2c2e.py │ ├── int4c2e.py │ ├── j_engine.py │ ├── jk.py │ ├── rohf.py │ ├── smearing.py │ ├── soscf.py │ ├── tests │ │ ├── test_cphf.py │ │ ├── test_diffuse_orbital.py │ │ ├── test_fermi_smearing.py │ │ ├── test_ghf.py │ │ ├── test_hf_lowmem.py │ │ ├── test_int2c2e.py │ │ ├── test_int4c2e.py │ │ ├── test_rhf.py │ │ ├── test_scf.py │ │ ├── test_scf_ecp.py │ │ ├── test_scf_j_engine.py │ │ ├── test_scf_jk.py │ │ ├── test_soscf.py │ │ └── test_uhf.py │ ├── ucphf.py │ ├── uhf.py │ └── uhf_symm.py ├── solvent │ ├── __init__.py │ ├── _attach_solvent.py │ ├── grad │ │ ├── __init__.py │ │ ├── pcm.py │ │ ├── smd.py │ │ └── smd_experiment.py │ ├── hessian │ │ ├── __init__.py │ │ ├── pcm.py │ │ ├── smd.py │ │ └── smd_experiment.py │ ├── pcm.py │ ├── smd.py │ ├── smd_experiment.py │ ├── tdscf │ │ ├── __init__.py │ │ └── pcm.py │ └── tests │ │ ├── test_pcm.py │ │ ├── test_pcm_grad.py │ │ ├── test_pcm_hessian.py │ │ ├── test_pcm_lowmem.py │ │ ├── test_pcm_lowmem_grad.py │ │ ├── test_pcm_tdscf.py │ │ ├── test_pcm_tdscf_grad.py │ │ ├── test_pcm_tdscf_nac.py │ │ ├── test_smd.py │ │ ├── test_smd_grad.py │ │ └── test_smd_hessian.py ├── tdscf │ ├── __init__.py │ ├── _krylov_tools.py │ ├── _lr_eig.py │ ├── _uhf_resp_sf.py │ ├── math_helper.py │ ├── parameter.py │ ├── rhf.py │ ├── ris.py │ ├── rks.py │ ├── spectralib.py │ ├── tests │ │ ├── test_krylov.py │ │ ├── test_ris.py │ │ ├── test_sftddft.py │ │ ├── test_sftddft_col.py │ │ ├── test_tdrhf.py │ │ ├── test_tdrks.py │ │ ├── test_tdrks_vv10.py │ │ ├── test_tduhf.py │ │ └── test_tduks.py │ ├── uhf.py │ └── uks.py ├── tests │ ├── 020_Vitamin_C.xyz │ ├── 057_Tamoxifen.xyz │ ├── 095_Azadirachtin.xyz │ ├── benchmark_results │ │ ├── v1.3.0_rks_1v100.json │ │ ├── v1.3.0_tddft_1v100.json │ │ ├── v1.3.0_uks_1v100.json │ │ ├── v1.4.0_ecp_1v100.json │ │ ├── v1.4.0_properties_1v100.json │ │ └── v1.4.0_rks_1v100.json │ ├── r14.xyz │ ├── test_benchmark_ecp.py │ ├── test_benchmark_properties.py │ ├── test_benchmark_rks.py │ ├── test_benchmark_tddft.py │ └── test_benchmark_uks.py └── tools │ ├── __init__.py │ ├── ase_interface.py │ └── method_config.py ├── requirements.txt └── setup.py /.coveragerc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pyscf/gpu4pyscf/HEAD/.coveragerc 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