├── .gitignore ├── CMakeLists.txt ├── Doxyfile ├── LICENSE ├── README ├── attic ├── Boys │ ├── BoysGenerator.cpp │ ├── BoysGenerator.hpp │ ├── BoysGenerator_FO.cpp │ ├── BoysGenerator_split.cpp │ └── boys │ │ ├── Boys_0_13_13.dat │ │ ├── Boys_1_13_13.dat │ │ ├── Boys_2_13_13.dat │ │ ├── Boys_3_13_13.dat │ │ ├── Boys_4_13_13.dat │ │ ├── Boys_5_13_13.dat │ │ ├── Boys_6_13_13.dat │ │ ├── Boys_7_13_13.dat │ │ ├── Boys_8_13_13.dat │ │ ├── filelist │ │ └── generate_standalone.py ├── OSTEI_ET_Algorithm_Base.cpp ├── OSTEI_ET_Algorithm_Base.hpp ├── OSTEI_ET_Writer.cpp ├── OSTEI_ET_Writer.hpp ├── general │ ├── eri.h │ ├── general_X_X_X_X.c │ ├── general_X_s_X_s.c │ ├── general_X_s_s_s.c │ ├── general_eri.h │ ├── general_hrr.c │ ├── general_vrr.c │ └── ostei_general_ostei.c ├── python │ ├── boys_cheby.py │ ├── boys_cheby_find.py │ ├── boys_cheby_nonlin.py │ ├── boys_cheby_plot.py │ ├── boys_gamma.py │ ├── boys_plot.py │ └── boysgen_cheby.py ├── recur_lookup.c ├── recur_lookup.h └── skel │ ├── boys_FO.h │ ├── boys_vref.c │ ├── boys_vref.h │ ├── eri_init.c │ └── test │ ├── ERD.cpp │ ├── ERD.hpp │ ├── Libint2.hpp │ ├── Libint2_scalar.cpp │ ├── Libint2_simd.cpp │ ├── ValeevRef_NumericalDiff.cpp │ ├── benchmark_erd.cpp │ ├── benchmark_libint2.cpp │ ├── plotnprim_erd.cpp │ ├── plotnprim_eri.cpp │ ├── screentest.cpp │ └── test_eri.cpp ├── create.py ├── dox ├── basic.dox ├── images │ ├── boysvector.png │ ├── boysvector.svg │ ├── psssvector.png │ ├── psssvector.svg │ └── vectortemplates.svg ├── mainpage.dox └── other.doxcfg ├── generator ├── CMakeLists.txt ├── CommandLine.cpp ├── CommandLine.hpp ├── GeneratorInfoBase.hpp ├── Naming.hpp ├── Ncart.hpp ├── Options.hpp ├── Ordering_GAMESS.cpp ├── Ordering_Psi4.cpp ├── Printing.hpp ├── StringBuilder.hpp ├── Types.cpp ├── Types.hpp └── ostei │ ├── Algorithms.hpp │ ├── CMakeLists.txt │ ├── Makowski.hpp │ ├── OSTEIDeriv1_Writer.cpp │ ├── OSTEI_GeneratorInfo.hpp │ ├── OSTEI_HRR_Algorithm_Base.cpp │ ├── OSTEI_HRR_Algorithm_Base.hpp │ ├── OSTEI_HRR_Writer.cpp │ ├── OSTEI_HRR_Writer.hpp │ ├── OSTEI_Types.hpp │ ├── OSTEI_VRR_Algorithm_Base.cpp │ ├── OSTEI_VRR_Algorithm_Base.hpp │ ├── OSTEI_VRR_Writer.cpp │ ├── OSTEI_VRR_Writer.hpp │ ├── OSTEI_Writer.cpp │ ├── OSTEI_Writer.hpp │ ├── OSTEI_Writer_Base.cpp │ ├── ostei_deriv1_generator.cpp │ ├── ostei_et_generator.cpp │ ├── ostei_generator.cpp │ ├── ostei_hrr_generator.cpp │ └── ostei_vrr_generator.cpp ├── python ├── boys │ ├── boys_common │ │ ├── __init__.py │ │ └── boys.py │ ├── cutoff_finder.py │ ├── gen_boys_longfac.py │ └── gen_boys_shortgrid.py ├── gen_fill.py ├── gen_ordering.py ├── gen_recurinfo.py ├── gen_shellconstants.py └── ordering_common │ ├── __init__.py │ ├── gaussian.py │ ├── generate.py │ └── ordering_psi4.py └── skel ├── CHANGELOG ├── CMakeLists.txt ├── LICENSE ├── README ├── cmake ├── DefaultFlags.cmake ├── DefaultFlags_asimd.cmake ├── DefaultFlags_avx.cmake ├── DefaultFlags_avx2.cmake ├── DefaultFlags_commonavx512.cmake ├── DefaultFlags_micavx512.cmake ├── DefaultFlags_scalar.cmake ├── DefaultFlags_sse.cmake ├── DefaultFlags_sve.cmake └── simintConfig.cmake.in ├── examples ├── CMakeLists.txt ├── example1.c ├── example_packed.c ├── example_water_ppps_deriv.c ├── example_water_spsp.c └── example_water_spsp.f90 ├── ostei_s_s_s_s.c ├── simint ├── CMakeLists.txt ├── boys │ ├── boys.h │ ├── boys_long.h │ ├── boys_longfac.h │ ├── boys_shortgrid.c │ ├── boys_shortgrid.h │ └── boys_taylor.h ├── constants.h ├── cpp_restrict.hpp ├── osoei │ ├── osoei.h │ ├── osoei_ke.c │ ├── osoei_overlap.c │ ├── osoei_potential.c │ └── osoei_terms.c ├── ostei │ ├── ostei.c │ ├── ostei.h │ ├── ostei_config.h.in │ ├── ostei_deriv1_init.c │ ├── ostei_general.h │ ├── ostei_general_hrr.c │ ├── ostei_general_vrr.c │ ├── ostei_init.c │ ├── ostei_init.h │ ├── recur_lookup.c │ └── recur_lookup.h ├── recur_lookup.c ├── recur_lookup.h ├── shell │ ├── shell.c │ ├── shell.h │ ├── shell_constants.c │ ├── shell_constants.h │ ├── shell_screen.c │ └── shell_screen.h ├── simint.f90 ├── simint.h ├── simint_eri.c ├── simint_eri.h ├── simint_init.c ├── simint_init.h ├── simint_oneelectron.c ├── simint_oneelectron.h └── vectorization │ ├── intrinsics_asimd.h │ ├── intrinsics_avx.h │ ├── intrinsics_avx512.h │ ├── intrinsics_scalar.h │ ├── intrinsics_sse.h │ ├── intrinsics_sve.h │ ├── vector_config.h.in │ └── vectorization.h └── test ├── CMakeLists.txt ├── Common.cpp ├── Common.hpp ├── Timer.h ├── ValeevRef.cpp ├── ValeevRef.hpp ├── benchmark_eri.cpp ├── dat ├── Al2Cl6.6-31gss.mol ├── Al2Cl6.aug-cc-pvqz.mol ├── Al2Cl6.aug-cc-pvtz.mol ├── Al2Cl6.dzp.mol ├── Al2Cl6.roos-ano-tz.mol ├── Al2Cl6.sto-3g.mol ├── C4H4Cl2F2.6-31gss.mol ├── C4H4Cl2F2.aug-cc-pvqz.mol ├── C4H4Cl2F2.aug-cc-pvtz.mol ├── C4H4Cl2F2.dzp.mol ├── C4H4Cl2F2.roos-ano-tz.mol ├── C4H4Cl2F2.sto-3g.mol ├── R-camphor.6-31gss.mol ├── R-camphor.aug-cc-pvqz.mol ├── R-camphor.aug-cc-pvtz.mol ├── R-camphor.dzp.mol ├── R-camphor.roos-ano-tz.mol ├── R-camphor.sto-3g.mol ├── anthracene.6-31gss.mol ├── anthracene.aug-cc-pvqz.mol ├── anthracene.aug-cc-pvtz.mol ├── anthracene.dzp.mol ├── anthracene.roos-ano-tz.mol ├── anthracene.sto-3g.mol ├── benzene.6-31gss.mol ├── benzene.aug-cc-pvqz.mol ├── benzene.aug-cc-pvtz.mol ├── benzene.dzp.mol ├── benzene.roos-ano-tz.mol ├── benzene.sto-3g.mol ├── ethane.6-31gss.mol ├── ethane.aug-cc-pvqz.mol ├── ethane.aug-cc-pvtz.mol ├── ethane.dzp.mol ├── ethane.roos-ano-tz.mol ├── ethane.sto-3g.mol ├── gen │ ├── bas │ │ ├── 6-31gss.gbs │ │ ├── aug-cc-pvqz.gbs │ │ ├── aug-cc-pvtz.gbs │ │ ├── dzp.gbs │ │ ├── roos-ano-tz.gbs │ │ └── sto-3g.gbs │ ├── gen_all.sh │ ├── gen_mol.py │ └── xyz │ │ ├── Al2Cl6.xyz │ │ ├── C4H4Cl2F2.xyz │ │ ├── CHFClBr.xyz │ │ ├── LiTest.xyz │ │ ├── R-camphor.xyz │ │ ├── anthracene.xyz │ │ ├── benzene.xyz │ │ ├── ethane.xyz │ │ └── water.xyz ├── water.6-31gss.mol ├── water.aug-cc-pvqz.mol ├── water.aug-cc-pvtz.mol ├── water.dzp.mol ├── water.roos-ano-tz.mol └── water.sto-3g.mol ├── screentest.cpp ├── test_eri.cpp ├── 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