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/dports/science/libcint/libcint-5.1.0/src/
H A Dg3c2e.c86 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 …]
H A Dg2c2e.c60 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()
H A Dg2e_gtg.c69 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()
H A Dg1e.c51 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()
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H A Dg2e_coulerf.c55 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()
H A Dg1e_grids.c29 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()
H A Dbreit.c146 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_()
H A Dg2e.c92 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 …]
H A Dcint1e.c330 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()
H A Dg2e_f12.c76 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()
/dports/science/libcint/libcint-5.1.0/src/autocode/
H A Dint3c2e.c21 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 …]
H A Ddkb.c112 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 …]
H A Dint1e_grids1.c21 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_()
H A Dintor2.c22 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 …]
H A Dgaunt1.c22 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 …]
H A Dderiv3.c20 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_()
H A Dgrad1.c314 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 …]
H A Dintor3.c474 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 …]
H A Dintor4.c22 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 …]
H A Dhess.c522 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 …]
H A Dgrad2.c22 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 …]
H A Dintor1.c83 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 …]
H A Dbreit1.c22 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 …]
/dports/science/libcint/libcint-5.1.0/include/
H A Dcint.h.in187 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/
H A Dft_ao.h62 int nrys_roots; member

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