/dports/science/libcint/libcint-5.1.0/src/ |
H A D | g3c2e.c | 86 envs->g_stride_i = envs->nrys_roots; in CINTinit_int3c2e_EnvVars() 87 envs->g_stride_k = envs->nrys_roots * dli; in CINTinit_int3c2e_EnvVars() 88 envs->g_stride_l = envs->nrys_roots * dli; in CINTinit_int3c2e_EnvVars() 89 envs->g_stride_j = envs->nrys_roots * dli * dlk; in CINTinit_int3c2e_EnvVars() 90 envs->g_size = envs->nrys_roots * dli * dlk * dlj; in CINTinit_int3c2e_EnvVars() 180 envs->nrys_roots = 1; in CINTinit_int3c2e_gtg_EnvVars() 194 envs->g_stride_i = envs->nrys_roots; in CINTinit_int3c2e_gtg_EnvVars() 195 envs->g_stride_k = envs->nrys_roots * dli; in CINTinit_int3c2e_gtg_EnvVars() 196 envs->g_stride_l = envs->nrys_roots * dli; in CINTinit_int3c2e_gtg_EnvVars() 197 envs->g_stride_j = envs->nrys_roots * dli * dlk; in CINTinit_int3c2e_gtg_EnvVars() [all …]
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H A D | g2c2e.c | 60 envs->nrys_roots =(envs->li_ceil + envs->lk_ceil)/2 + 1; in CINTinit_int2c2e_EnvVars() 64 envs->g_stride_i = envs->nrys_roots; in CINTinit_int2c2e_EnvVars() 65 envs->g_stride_k = envs->nrys_roots * dli; in CINTinit_int2c2e_EnvVars() 67 envs->g_size = envs->nrys_roots * dli * dlk; in CINTinit_int2c2e_EnvVars() 147 envs->nrys_roots = 1; in CINTinit_int2c2e_gtg_EnvVars() 151 envs->g_stride_i = envs->nrys_roots; in CINTinit_int2c2e_gtg_EnvVars() 152 envs->g_stride_k = envs->nrys_roots * dli; in CINTinit_int2c2e_gtg_EnvVars() 154 envs->g_size = envs->nrys_roots * dli * dlk; in CINTinit_int2c2e_gtg_EnvVars()
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H A D | g2e_gtg.c | 69 envs->nrys_roots = 1; in CINTinit_int2e_gtg_EnvVars() 87 assert(envs->nrys_roots < MXRYSROOTS); in CINTinit_int2e_gtg_EnvVars() 108 envs->g_stride_i = envs->nrys_roots; in CINTinit_int2e_gtg_EnvVars() 109 envs->g_stride_k = envs->nrys_roots * dli; in CINTinit_int2e_gtg_EnvVars() 110 envs->g_stride_l = envs->nrys_roots * dli * dlk; in CINTinit_int2e_gtg_EnvVars() 111 envs->g_stride_j = envs->nrys_roots * dli * dlk * dll; in CINTinit_int2e_gtg_EnvVars() 112 envs->g_size = envs->nrys_roots * dli * dlk * dll * dlj; in CINTinit_int2e_gtg_EnvVars()
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H A D | g1e.c | 51 envs->nrys_roots = ng[SLOT_RYS_ROOTS]; in CINTinit_int1e_EnvVars() 53 envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; in CINTinit_int1e_EnvVars() 71 envs->g_stride_i = envs->nrys_roots; in CINTinit_int1e_EnvVars() 72 envs->g_stride_j = envs->nrys_roots * dli; in CINTinit_int1e_EnvVars() 73 envs->g_size = envs->nrys_roots * dli * dlj; in CINTinit_int1e_EnvVars() 85 assert(envs->nrys_roots < MXRYSROOTS); in CINTinit_int1e_EnvVars() 209 FINT nrys_roots = envs->nrys_roots; in CINTg1e_nuc() local 239 CINTrys_roots(nrys_roots, x, u, w); in CINTg1e_nuc() 241 for (i = 0; i < nrys_roots; i++) { in CINTg1e_nuc() 281 for (n = 0; n < nrys_roots; n++) { in CINTg1e_nuc() [all …]
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H A D | g2e_coulerf.c | 55 CINTrys_roots(envs->nrys_roots, x, u, w); in CINTg0_2e_coulerf() 69 for (irys = 0; irys < envs->nrys_roots; irys++) { in CINTg0_2e_coulerf() 87 for (irys = 0; irys < envs->nrys_roots; irys++, c00+=3, c0p+=3) { in CINTg0_2e_coulerf()
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H A D | g1e_grids.c | 29 FINT nroots = envs->nrys_roots; in CINTinit_int1e_grids_EnvVars() 60 FINT nroots = envs->nrys_roots; in CINTg0_1e_grids() 258 FINT nroots = envs->nrys_roots; in CINTgout1e_grids() 306 FINT nroots = envs->nrys_roots; in CINTnabla1i_grids() 348 FINT nroots = envs->nrys_roots; in CINTnabla1j_grids() 391 FINT nroots = envs->nrys_roots; in CINTx1i_grids() 420 FINT nroots = envs->nrys_roots; in CINTx1j_grids()
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H A D | breit.c | 146 FINT nrys_roots = envs->nrys_roots; in CINTgout2e_int2e_breit_r1p2() local 181 for (i = 0; i < nrys_roots; i++) { in CINTgout2e_int2e_breit_r1p2() 236 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 270 for (i = 0; i < nrys_roots; i++) { in ALL_CINT_FORTRAN_()
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H A D | g2e.c | 92 assert(envs->nrys_roots < MXRYSROOTS); in CINTinit_int2e_EnvVars() 116 envs->g_stride_i = envs->nrys_roots; in CINTinit_int2e_EnvVars() 266 const FINT nroots = envs->nrys_roots; in CINTg0_2e_2d() 400 const FINT nroots = envs->nrys_roots; in CINTg0_lj2d_4d() 463 const FINT nroots = envs->nrys_roots; in CINTg0_kj2d_4d() 526 const FINT nroots = envs->nrys_roots; in CINTg0_il2d_4d() 589 const FINT nroots = envs->nrys_roots; in CINTg0_ik2d_4d() 1717 FINT nroots = envs->nrys_roots; in CINTg0_2e() 1838 const FINT nroots = envs->nrys_roots; in CINTnabla1i_2e() 1885 const FINT nroots = envs->nrys_roots; in CINTnabla1j_2e() [all …]
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H A D | cint1e.c | 330 FINT nrys_roots = envs->nrys_roots; in CINTgout1e_nuc() local 341 for (i = 0; i < nrys_roots; i++) { in CINTgout1e_nuc() 352 for (i = 0; i < nrys_roots; i++) { in CINTgout1e_nuc()
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H A D | g2e_f12.c | 76 envs->nrys_roots = nroots; in CINTinit_int2e_yp_EnvVars() 171 FINT nroots = envs->nrys_roots; in CINTg0_2e_yp() 266 FINT nroots = envs->nrys_roots; in CINTg0_2e_stg()
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/dports/science/libcint/libcint-5.1.0/src/autocode/ |
H A D | int3c2e.c | 21 FINT nrys_roots = envs->nrys_roots; in CINTgout2e_int3c2e_ip1() local 102 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 183 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 248 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 317 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 395 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 473 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 600 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 671 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 784 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local [all …]
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H A D | dkb.c | 112 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 174 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 184 switch (nrys_roots) { in ALL_CINT1E_FORTRAN_() 258 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 342 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 414 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 510 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 606 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 702 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 798 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local [all …]
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H A D | int1e_grids1.c | 21 FINT nrys_roots = envs->nrys_roots; in CINTgout1e_int1e_grids_ip() local 34 for (i = 0; i < nrys_roots; i++) { in CINTgout1e_int1e_grids_ip() 85 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 102 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() 171 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 188 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_()
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H A D | intor2.c | 22 FINT nrys_roots = envs->nrys_roots; in CINTgout2e_int2e_ig1() local 40 switch (nrys_roots) { in CINTgout2e_int2e_ig1() 151 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 286 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 455 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 525 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 613 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 697 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 854 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1011 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local [all …]
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H A D | gaunt1.c | 22 FINT nrys_roots = envs->nrys_roots; in CINTgout2e_int2e_ssp1ssp2() local 37 for (i = 0; i < nrys_roots; i++) { in CINTgout2e_int2e_ssp1ssp2() 120 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 135 for (i = 0; i < nrys_roots; i++) { in ALL_CINT_FORTRAN_() 218 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 233 for (i = 0; i < nrys_roots; i++) { in ALL_CINT_FORTRAN_() 316 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 331 for (i = 0; i < nrys_roots; i++) { in ALL_CINT_FORTRAN_() 414 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 578 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local [all …]
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H A D | deriv3.c | 20 FINT nrys_roots = envs->nrys_roots; in CINTgout1e_int1e_ipipipnuc() local 43 for (i = 0; i < nrys_roots; i++) { in CINTgout1e_int1e_ipipipnuc() 162 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 185 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() 304 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 327 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() 446 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 469 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_()
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H A D | grad1.c | 314 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 325 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() 372 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 383 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() 430 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 453 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() 542 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 565 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() 654 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 677 for (i = 0; i < nrys_roots; i++) { in ALL_CINT1E_FORTRAN_() [all …]
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H A D | intor3.c | 474 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 544 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 614 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 896 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 1000 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 1232 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 1325 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 1549 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 1638 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 1880 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local [all …]
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H A D | intor4.c | 22 FINT nrys_roots = envs->nrys_roots; in CINTgout2e_int2e_spsp1() local 94 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 286 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 358 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 550 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 645 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 908 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 999 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1258 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1387 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local [all …]
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H A D | hess.c | 522 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 602 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 682 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 762 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 844 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 926 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1008 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1088 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1264 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 1440 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local [all …]
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H A D | grad2.c | 22 FINT nrys_roots = envs->nrys_roots; in CINTgout2e_int2e_ip1() local 32 switch (nrys_roots) { in CINTgout2e_int2e_ip1() 55 for (i = 0; i < nrys_roots; i++) { in CINTgout2e_int2e_ip1() 104 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 114 switch (nrys_roots) { in ALL_CINT_FORTRAN_() 186 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 300 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 414 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 864 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 978 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local [all …]
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H A D | intor1.c | 83 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 285 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 370 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 459 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 849 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 953 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 2411 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 2475 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 2543 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local 3255 FINT nrys_roots = envs->nrys_roots; in ALL_CINT1E_FORTRAN_() local [all …]
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H A D | breit1.c | 22 FINT nrys_roots = envs->nrys_roots; in CINTgout2e_int2e_gauge_r1_ssp1ssp2() local 65 for (i = 0; i < nrys_roots; i++) { in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 220 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 263 for (i = 0; i < nrys_roots; i++) { in ALL_CINT_FORTRAN_() 418 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 461 for (i = 0; i < nrys_roots; i++) { in ALL_CINT_FORTRAN_() 616 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 814 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1016 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local 1218 FINT nrys_roots = envs->nrys_roots; in ALL_CINT_FORTRAN_() local [all …]
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/dports/science/libcint/libcint-5.1.0/include/ |
H A D | cint.h.in | 187 FINT g_stride_i; // nrys_roots * shift of (i++,k,l,j) 188 FINT g_stride_k; // nrys_roots * shift of (i,k++,l,j) 189 FINT g_stride_l; // nrys_roots * shift of (i,k,l++,j) 190 FINT g_stride_j; // nrys_roots * shift of (i,k,l,j++) 191 FINT nrys_roots; member
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
H A D | ft_ao.h | 62 int nrys_roots; member
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