/dports/science/libint2/libint-2.7.1/src/bin/test_eri/ |
H A D | prep_libint2.h | 95 erieval->veclen = veclen; 131 erieval->PA_x[v] = PAx; 134 erieval->PA_y[v] = PAy; 137 erieval->PA_z[v] = PAz; 140 erieval->PB_x[v] = PBx; 143 erieval->PB_y[v] = PBy; 146 erieval->PB_z[v] = PBz; 199 erieval->QC_x[v] = QCx; 202 erieval->QC_y[v] = QCy; 205 erieval->QC_z[v] = QCz; [all …]
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H A D | time_eri.cc | 95 Libint_eri0_t* erieval = libint2::malloc<Libint_eri0_t>(contrdepth4); in main() local 97 LIBINT2_PREFIXED_NAME(libint2_init_eri0)(&erieval[0],max_am,0); in main() 104 prep_libint2(erieval,rsqset,0); in main() 105 erieval[0].nflops[0] = 0; in main() 111 erieval[0].contrdepth = contrdepth4; in main() 114 COMPUTE_XX_ERI_XX(&erieval[0]); in main() 120 …cout << "nflops = " << *(erieval[0].nflops) << " nints = " << nints << " wtime = " << (end_wall_ti… in main() 122 LIBINT2_PREFIXED_NAME(libint2_cleanup_eri0)(&erieval[0]); in main() 123 free(erieval); in main()
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H A D | test_eri.cc | 126 Libint_eri0_t* erieval = libint2::malloc<Libint_eri0_t>(contrdepth4); in main() local 128 LIBINT2_PREFIXED_NAME(libint2_init_eri0)(&erieval[0],max_am,0); in main() 129 prep_libint2(erieval,rsqset,0); in main() 141 erieval->zero_out_targets = 1; in main() 143 COMPUTE_XX_ERI_XX(erieval); in main() 146 erieval[0].contrdepth = contrdepth4; in main() 148 COMPUTE_XX_ERI_XX(&erieval[0]); in main() 237 const LIBINT2_REALTYPE new_eri = scale_target * erieval[0].targets[di][ijkl*veclen+v]; in main() 255 LIBINT2_PREFIXED_NAME(libint2_cleanup_eri0)(&erieval[0]); in main() 256 free(erieval); in main()
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H A D | test_eri_rys_vec.cc | 249 std::vector<Libint_t> erieval(contrdepth4 + 1); in main() local 251 for(auto& v:erieval) { v.nflops = new LIBINT2_UINT_LEAST64; v.nflops[0] = 0; } in main() 255 auto prep_data = [=,&erieval](Timers<3>& timers) { in main() 256 auto ev = erieval.begin(); in main() 382 VRR_GTG_1d_xx_xx<CartesianAxis_X,am0,am1,am2,am3,false>::compute(&erieval[0], in main() 384 erieval[0]._00_GTG1d_00_x); in main() 385 VRR_GTG_1d_xx_xx<CartesianAxis_Y,am0,am1,am2,am3,false>::compute(&erieval[0], in main() 387 erieval[0]._00_GTG1d_00_y); in main() 388 VRR_GTG_1d_xx_xx<CartesianAxis_Z,am0,am1,am2,am3,false>::compute(&erieval[0], in main() 390 erieval[0]._00_GTG1d_00_z); in main()
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H A D | test_eri_rys.cc | 245 …std::vector<Libint_t> erieval(contrdepth4 * npts); // data for each root will be held in its own L… in main() local 247 for(auto& v:erieval) { v.nflops = new LIBINT2_UINT_LEAST64; v.nflops[0] = 0; } in main() 353 prep_data(&erieval[0], timers); in main() 357 VRR_GTG_1d_xx_xx<CartesianAxis_X,am0,am1,am2,am3,false>::compute(&erieval[pt], in main() 359 erieval[pt]._00_GTG1d_00_x); in main() 360 VRR_GTG_1d_xx_xx<CartesianAxis_Y,am0,am1,am2,am3,false>::compute(&erieval[pt], in main() 362 erieval[pt]._00_GTG1d_00_y); in main() 363 VRR_GTG_1d_xx_xx<CartesianAxis_Z,am0,am1,am2,am3,false>::compute(&erieval[pt], in main() 365 erieval[pt]._00_GTG1d_00_z); in main()
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/dports/science/libint2/libint-2.7.1/export/fortran/ |
H A D | libint_f.F90 | 339 erieval(p1234)%PA_x(1) = PA(1) 342 erieval(p1234)%PA_y(1) = PA(2) 345 erieval(p1234)%PA_z(1) = PA(3) 357 erieval(p1234)%PB_x(1) = PB(1) 360 erieval(p1234)%PB_y(1) = PB(2) 363 erieval(p1234)%PB_z(1) = PB(3) 385 erieval(p1234)%QC_x(1) = QC(1) 388 erieval(p1234)%QC_y(1) = QC(2) 391 erieval(p1234)%QC_z(1) = QC(3) 604 erieval(1)%contrdepth = p1234 [all …]
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H A D | test-eri.cc | 60 erieval[p0123].PA_x[0] = PAx; in compute_eri_c() 63 erieval[p0123].PA_y[0] = PAy; in compute_eri_c() 67 erieval[p0123].PA_z[0] = PAz; in compute_eri_c() 79 erieval[p0123].PB_x[0] = PBx; in compute_eri_c() 82 erieval[p0123].PB_y[0] = PBy; in compute_eri_c() 85 erieval[p0123].PB_z[0] = PBz; in compute_eri_c() 114 erieval[p0123].QC_x[0] = QCx; in compute_eri_c() 117 erieval[p0123].QC_y[0] = QCy; in compute_eri_c() 120 erieval[p0123].QC_z[0] = QCz; in compute_eri_c() 123 erieval[p0123].QD_x[0] = QDx; in compute_eri_c() [all …]
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H A D | fortran_example.F90 | 28 TYPE(libint_t), DIMENSION(1) :: erieval variable 61 CALL libint2_init_eri(erieval, max_am, C_NULL_PTR) 66 F, erieval) 68 CALL libint2_cleanup_eri(erieval) 72 CALL libint2_init_eri1(erieval, max_am, C_NULL_PTR) 77 F, erieval) 79 CALL libint2_cleanup_eri1(erieval) 83 CALL libint2_init_eri2(erieval, max_am, C_NULL_PTR) 88 F, erieval) 90 CALL libint2_cleanup_eri2(erieval) [all …]
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/dports/science/libint2/libint-2.7.1/tests/unit/ |
H A D | c-api.c | 7 Libint_t erieval; variable 26 _compute_eri(Libint_t* erieval, in _compute_eri() argument 60 erieval->PA_x[0] = PAx; in _compute_eri() 61 erieval->PA_y[0] = PAy; in _compute_eri() 62 erieval->PA_z[0] = PAz; in _compute_eri() 83 erieval->QC_x[0] = QCx; in _compute_eri() 84 erieval->QC_y[0] = QCy; in _compute_eri() 85 erieval->QC_z[0] = QCz; in _compute_eri() 99 erieval->WP_x[0] = Wx - Px; in _compute_eri() 137 erieval.contrdepth = 1; in init_c_api() [all …]
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/dports/science/libint2/libint-2.7.1/doc/progman/ |
H A D | lstusecpp.cc | 29 Libint_eri_t erieval; in compute_eri() local 34 erieval.contrdepth = 1; in compute_eri() 58 erieval.PA_x[0] = PAx; in compute_eri() 59 erieval.PA_y[0] = PAy; in compute_eri() 60 erieval.PA_z[0] = PAz; in compute_eri() 81 erieval.QC_x[0] = QCx; in compute_eri() 82 erieval.QC_y[0] = QCy; in compute_eri() 83 erieval.QC_z[0] = QCz; in compute_eri() 97 erieval.WP_x[0] = Wx - Px; in compute_eri() 98 erieval.WP_y[0] = Wy - Py; in compute_eri() [all …]
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H A D | progman.tex | 304 will compute the $(ps|ds)$ set using evaluator {\tt erieval} ({\tt erieval} must have been initiali… 787 erieval(1)%contrdepth = 1 800 erieval(1)%PA_x(1) = PA(1) 801 erieval(1)%PA_y(1) = PA(2) 802 erieval(1)%PA_z(1) = PA(3) 815 erieval(1)%QC_x(1) = QC(1) 816 erieval(1)%QC_y(1) = QC(2) 817 erieval(1)%QC_z(1) = QC(3) 878 call build_eri(erieval) 928 extern Libint_eri_t erieval; [all …]
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/dports/science/bagel/bagel-1.2.2/src/integral/libint/ |
H A D | glibint.cc | 149 erieval->veclen = 1; in GLibint() 180 erieval->PA_x[0] = PAx; in GLibint() 183 erieval->PA_y[0] = PAy; in GLibint() 186 erieval->PA_z[0] = PAz; in GLibint() 189 erieval->PB_x[0] = PBx; in GLibint() 192 erieval->PB_y[0] = PBy; in GLibint() 195 erieval->PB_z[0] = PBz; in GLibint() 231 erieval->QC_x[0] = QCx; in GLibint() 234 erieval->QC_y[0] = QCy; in GLibint() 237 erieval->QC_z[0] = QCz; in GLibint() [all …]
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H A D | libint.cc | 181 erieval->veclen = 1; in Libint() 192 erieval->PA_x[0] = PAx; in Libint() 195 erieval->PA_y[0] = PAy; in Libint() 198 erieval->PA_z[0] = PAz; in Libint() 201 erieval->PB_x[0] = PBx; in Libint() 204 erieval->PB_y[0] = PBy; in Libint() 207 erieval->PB_z[0] = PBz; in Libint() 239 erieval->QC_x[0] = QCx; in Libint() 242 erieval->QC_y[0] = QCy; in Libint() 245 erieval->QC_z[0] = QCz; in Libint() [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/cints/ |
H A D | tbintcints.h | 37 typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval; enumerator
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H A D | tbintcints.cc | 56 case erieval: in TwoBodyIntCints()
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H A D | cints.cc | 266 return new TwoBodyIntCints(this, bs1_, bs2_, bs3_, bs4_, storage_, erieval); in electron_repulsion()
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