├── .clang-format ├── .gitignore ├── COPYING.APACHE ├── LICENSE ├── README.md ├── __init__.py ├── cucc ├── README.md ├── __init__.py ├── buffer.py ├── ccsd.py ├── ccsd_lambda.py ├── ccsd_rdm.py ├── ccsd_t.py ├── culib.py ├── dfccsd.py ├── diis.py └── test │ ├── ccsd_t.py │ ├── cucc.py │ └── makerdm.py ├── cump2 ├── README.md ├── __init__.py ├── dfkmp2.py ├── dfmp2.py ├── dfmp2_grad.py └── test │ ├── mp2.py │ ├── mp2_gamma_point.py │ └── mp2_grad.py ├── cuobc ├── README.md ├── __init__.py ├── lib │ ├── CMakeLists.txt │ ├── __init__.py │ ├── gint │ │ ├── CMakeLists.txt │ │ ├── config.h │ │ ├── cuda_alloc.cuh │ │ ├── fill_ints.cu │ │ ├── g2e.c │ │ ├── g2e.cu │ │ ├── g2e.h │ │ ├── g2e_root2.cu │ │ ├── g2e_root3.cu │ │ ├── gint.h │ │ ├── nr_fill_ao_ints.cu │ │ ├── pair_data.c │ │ ├── reduce.cu │ │ ├── roots_for_x0.cuh │ │ ├── rys_roots.cu │ │ ├── rys_roots.cuh │ │ └── rys_xw.cuh │ ├── gvhf │ │ ├── CMakeLists.txt │ │ ├── contract_jk.cu │ │ ├── contract_jk.cuh │ │ ├── g2e.cu │ │ ├── g2e_root2.cu │ │ ├── g2e_root3.cu │ │ └── nr_jk_driver.cu │ ├── int3c.py │ └── int4c.py ├── scf │ ├── __init__.py │ └── hf.py ├── setup.py └── test │ ├── eri_trans.py │ ├── int4c.py │ ├── jk.py │ └── scf.py ├── cupbc ├── README.md ├── __init__.py ├── df │ ├── ft_ao.py │ ├── int3c.py │ ├── rsdf.py │ ├── rsdf_direct_helper.py │ ├── rsdf_direct_jk.py │ └── rsdf_jk.py ├── dft │ ├── __init__.py │ ├── krks.py │ └── krks_ksymm.py ├── int3c2e.py ├── lib │ ├── CMakeLists.txt │ ├── __init__.py │ ├── config.h │ ├── cuda_alloc.cuh │ ├── gint.h │ ├── gint │ │ ├── CMakeLists.txt │ │ └── nr_fill_ao_ints.cu │ ├── gpuaft │ │ ├── CMakeLists.txt │ │ ├── ft_ao.cu │ │ ├── ft_ao.h │ │ ├── ft_ao_GTO.cu │ │ ├── ft_ao_bvk.cu │ │ ├── ft_ao_bvk_ext.h │ │ ├── ft_ao_bvk_ins1.cu │ │ ├── ft_ao_bvk_ins2.cu │ │ ├── ft_ao_bvk_ins3.cu │ │ ├── ft_ao_bvk_ins4.cu │ │ ├── ft_ao_bvk_ins5.cu │ │ ├── ft_ao_bvk_ins6.cu │ │ ├── ft_ao_bvk_ins7.cu │ │ ├── ft_ao_latsum.cu │ │ ├── ft_ao_latsum_ext.h │ │ ├── ft_ao_latsum_ins1.cu │ │ ├── ft_ao_latsum_ins2.cu │ │ ├── ft_ao_latsum_ins3.cu │ │ ├── ft_ao_latsum_ins4.cu │ │ ├── ft_ao_latsum_ins5.cu │ │ ├── ft_ao_latsum_ins6.cu │ │ ├── ft_ao_latsum_ins7.cu │ │ ├── ft_ao_template.cu │ │ └── time_balance_helper.jl │ └── pbc_gpu │ │ ├── CMakeLists.txt │ │ ├── fill_int2e.cu │ │ ├── fill_int2e.cuh │ │ ├── fill_ints_sr.c │ │ ├── fill_ints_sr.cu │ │ ├── fill_ints_sr.h │ │ ├── g2e.cu │ │ ├── get_Rcuts.cu │ │ ├── get_Rcuts.cuh │ │ ├── linalg.cuh │ │ ├── reduce.cu │ │ ├── roots_for_x0.cuh │ │ ├── rys_roots.cu │ │ ├── rys_xw.cuh │ │ ├── util.cu │ │ ├── util.cuh │ │ └── write_int3c.cu ├── scf │ ├── __init__.py │ ├── khf.py │ └── khf_ksymm.py ├── setup.py └── test │ ├── dumpj3c.py │ ├── getconfig.py │ ├── krks.py │ ├── large.py │ ├── rsdf.py │ └── vjvk.py ├── embyte ├── ERI │ ├── __init__.py │ └── eri_trans.py ├── Framework │ ├── BNO_building.py │ ├── RDM1_building.py │ ├── SIE.py │ ├── SIE_helper.py │ ├── __init__.py │ ├── high_level_process.py │ └── low_level_process.py ├── Localization │ ├── __init__.py │ ├── iao.py │ └── meta_lowdin.py ├── README.md ├── Setting.py ├── Solver │ ├── __init__.py │ ├── gpu_ccsd_solver │ │ ├── __init__.py │ │ └── cuccsd_solver.py │ └── gpu_mp2_solver │ │ ├── __init__.py │ │ └── cump2_solver.py ├── Tools │ ├── __init__.py │ ├── fragment.py │ ├── logger.py │ ├── symm_operation.py │ └── tool_lib.py ├── __init__.py └── example │ ├── 1_Quick_start_water_dimmer_test │ └── SIE_test.py │ ├── 2_PBC_example_water@BN │ ├── 1_HF_PBC_cpu.py │ └── 2_SIE_PBC.py │ ├── 3_E_int_cal_water@coronene │ ├── 1_HF.py │ ├── 2_MP2.py │ ├── 3-1_SIE.py │ ├── 3-2_SIE_with_symm.py │ └── README.md │ └── Script_for_Advancing_Surface_Chemistry_with_Large-Scale_Ab-Initio_Quantum_Many-Body_Simulations │ ├── CO2@CPO-27-Mg │ ├── 1_HF.py │ ├── 2_MP2.py │ ├── 3_SIE.py │ └── CO2+6B_cluster.xyz │ ├── CO@CPO-27-Mg │ ├── 1_HF.py │ ├── 2_MP2.py │ ├── 3_SIE.py │ └── CO+6B_cluster.xyz │ ├── CO@MgO │ ├── 1_HF_PBC.py │ ├── 2_MP2_PBC.py │ └── 3_SIE_PBC.py │ ├── Organic_mol@coronene │ ├── 1_DFT_geometry_opt.py │ ├── 2_HF.py │ ├── 3_MP2.py │ ├── 4_SIE.py │ └── Geometry │ │ ├── coronene+acetone.xyz │ │ ├── coronene+acetonitrile.xyz │ │ ├── coronene+dichloromethane.xyz │ │ ├── coronene+ethanol.xyz │ │ ├── coronene+ethylacetate.xyz │ │ └── coronene+toluene.xyz │ ├── README.md │ └── water@graphene │ ├── 1_E_int_calculation │ ├── 1-1_HF_OBC.py │ ├── 1-2_HF_PBC.py │ ├── 2-1_MP2_OBC.py │ ├── 2-2_MP2_PBC.py │ ├── 3-1_SIE_OBC.py │ └── 3-2_SIE_PBC.py │ ├── 2_Water_rotation_and_distance_opt │ ├── 1_HF.py │ ├── 2_MP2.py │ └── 3_SIE.py │ ├── 3_Geometry_relaxation │ ├── 1_DFT_geometry_opt.py │ ├── 2_E_int_calculation.py │ └── constraints │ └── Geometry │ ├── PAH10_0-leg.xyz │ ├── PAH2_0-leg.xyz │ ├── PAH4_0-leg.xyz │ ├── PAH6_0-leg.xyz │ └── PAH8_0-leg.xyz ├── lib ├── README.md ├── __init__.py ├── array.py ├── file.py ├── linalg.py ├── multigpu.py └── utils.py └── setup.py /.clang-format: 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