1 #include "simint/boys/boys.h"
2 #include "simint/ostei/gen/ostei_generated.h"
3 #include "simint/vectorization/vectorization.h"
4 #include <math.h>
5 #include <string.h>
6
7
ostei_g_d_f_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_d_f_d)8 int ostei_g_d_f_d(struct simint_multi_shellpair const P,
9 struct simint_multi_shellpair const Q,
10 double screen_tol,
11 double * const restrict work,
12 double * const restrict INT__g_d_f_d)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__g_d_f_d);
17 int ab, cd, abcd;
18 int istart, jstart;
19 int iprimcd, nprim_icd, icd;
20 const int check_screen = (screen_tol > 0.0);
21 int i, j;
22 int n;
23 int not_screened;
24 int real_abcd;
25 int iket;
26 int ibra;
27
28 // partition workspace
29 double * const INT__g_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__g_s_g_s = work + (SIMINT_NSHELL_SIMD * 150);
31 double * const INT__g_s_h_s = work + (SIMINT_NSHELL_SIMD * 375);
32 double * const INT__h_s_f_s = work + (SIMINT_NSHELL_SIMD * 690);
33 double * const INT__h_s_g_s = work + (SIMINT_NSHELL_SIMD * 900);
34 double * const INT__h_s_h_s = work + (SIMINT_NSHELL_SIMD * 1215);
35 double * const INT__i_s_f_s = work + (SIMINT_NSHELL_SIMD * 1656);
36 double * const INT__i_s_g_s = work + (SIMINT_NSHELL_SIMD * 1936);
37 double * const INT__i_s_h_s = work + (SIMINT_NSHELL_SIMD * 2356);
38 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*2944);
39 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 12;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 27;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_p_s = primwork + 60;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 105;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 177;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 237;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 327;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 471;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 651;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 741;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 891;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 1131;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_g_s = primwork + 1431;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 1731;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 1851;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 2076;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 2436;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_g_s = primwork + 2886;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_h_s = primwork + 3336;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 3651;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 3798;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 4113;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 4617;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_g_s = primwork + 5247;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_h_s = primwork + 5877;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 6318;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 6486;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 6906;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 7578;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_g_s = primwork + 8418;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_h_s = primwork + 9258;
71 double * const hrrwork = (double *)(primwork + 9846);
72 double * const HRR_INT__g_p_f_s = hrrwork + 0;
73 double * const HRR_INT__g_p_g_s = hrrwork + 450;
74 double * const HRR_INT__g_p_h_s = hrrwork + 1125;
75 double * const HRR_INT__g_d_f_s = hrrwork + 2070;
76 double * const HRR_INT__g_d_f_p = hrrwork + 2970;
77 double * const HRR_INT__g_d_g_s = hrrwork + 5670;
78 double * const HRR_INT__g_d_g_p = hrrwork + 7020;
79 double * const HRR_INT__g_d_h_s = hrrwork + 11070;
80 double * const HRR_INT__h_p_f_s = hrrwork + 12960;
81 double * const HRR_INT__h_p_g_s = hrrwork + 13590;
82 double * const HRR_INT__h_p_h_s = hrrwork + 14535;
83
84
85 // Create constants
86 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
87 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
88 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
89 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
90 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
91 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
92 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
93
94
95 ////////////////////////////////////////
96 // Loop over shells and primitives
97 ////////////////////////////////////////
98
99 real_abcd = 0;
100 istart = 0;
101 for(ab = 0; ab < P.nshell12_clip; ++ab)
102 {
103 const int iend = istart + P.nprim12[ab];
104
105 cd = 0;
106 jstart = 0;
107
108 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
109 {
110 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
111 int jend = jstart;
112 for(i = 0; i < nshellbatch; i++)
113 jend += Q.nprim12[cd+i];
114
115 // Clear the beginning of the workspace (where we are accumulating integrals)
116 memset(work, 0, SIMINT_NSHELL_SIMD * 2944 * sizeof(double));
117 abcd = 0;
118
119
120 for(i = istart; i < iend; ++i)
121 {
122 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
123
124 if(check_screen)
125 {
126 // Skip this whole thing if always insignificant
127 if((P.screen[i] * Q.screen_max) < screen_tol)
128 continue;
129 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
130 }
131
132 icd = 0;
133 iprimcd = 0;
134 nprim_icd = Q.nprim12[cd];
135 double * restrict PRIM_PTR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
136 double * restrict PRIM_PTR_INT__g_s_g_s = INT__g_s_g_s + abcd * 225;
137 double * restrict PRIM_PTR_INT__g_s_h_s = INT__g_s_h_s + abcd * 315;
138 double * restrict PRIM_PTR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
139 double * restrict PRIM_PTR_INT__h_s_g_s = INT__h_s_g_s + abcd * 315;
140 double * restrict PRIM_PTR_INT__h_s_h_s = INT__h_s_h_s + abcd * 441;
141 double * restrict PRIM_PTR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
142 double * restrict PRIM_PTR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
143 double * restrict PRIM_PTR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
144
145
146
147 // Load these one per loop over i
148 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
149 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
150 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
151
152 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
153
154 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
155 {
156 // calculate the shell offsets
157 // these are the offset from the shell pointed to by cd
158 // for each element
159 int shelloffsets[SIMINT_SIMD_LEN] = {0};
160 int lastoffset = 0;
161 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
162
163 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
164 {
165 // Handle if the first element of the vector is a new shell
166 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
167 {
168 nprim_icd += Q.nprim12[cd + (++icd)];
169 PRIM_PTR_INT__g_s_f_s += 150;
170 PRIM_PTR_INT__g_s_g_s += 225;
171 PRIM_PTR_INT__g_s_h_s += 315;
172 PRIM_PTR_INT__h_s_f_s += 210;
173 PRIM_PTR_INT__h_s_g_s += 315;
174 PRIM_PTR_INT__h_s_h_s += 441;
175 PRIM_PTR_INT__i_s_f_s += 280;
176 PRIM_PTR_INT__i_s_g_s += 420;
177 PRIM_PTR_INT__i_s_h_s += 588;
178 }
179 iprimcd++;
180 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
181 {
182 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
183 {
184 shelloffsets[n] = shelloffsets[n-1] + 1;
185 lastoffset++;
186 nprim_icd += Q.nprim12[cd + (++icd)];
187 }
188 else
189 shelloffsets[n] = shelloffsets[n-1];
190 iprimcd++;
191 }
192 }
193 else
194 iprimcd += SIMINT_SIMD_LEN;
195
196 // Do we have to compute this vector (or has it been screened out)?
197 // (not_screened != 0 means we have to do this vector)
198 if(check_screen)
199 {
200 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
201 if(vmax < screen_tol)
202 {
203 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
204 PRIM_PTR_INT__g_s_g_s += lastoffset*225;
205 PRIM_PTR_INT__g_s_h_s += lastoffset*315;
206 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
207 PRIM_PTR_INT__h_s_g_s += lastoffset*315;
208 PRIM_PTR_INT__h_s_h_s += lastoffset*441;
209 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
210 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
211 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
212 continue;
213 }
214 }
215
216 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
217 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
218 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
219 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
220
221
222 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
223 SIMINT_DBLTYPE PQ[3];
224 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
225 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
226 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
227 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
228 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
229 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
230
231 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
232 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
233 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
234 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
235 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
236 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
237 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
238
239 // NOTE: Minus sign!
240 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
241 SIMINT_DBLTYPE aop_PQ[3];
242 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
243 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
244 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
245
246 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
247 SIMINT_DBLTYPE aoq_PQ[3];
248 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
249 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
250 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
251 // Put a minus sign here so we don't have to in RR routines
252 a_over_q = SIMINT_NEG(a_over_q);
253
254
255 //////////////////////////////////////////////
256 // Fjt function section
257 // Maximum v value: 11
258 //////////////////////////////////////////////
259 // The parameter to the Fjt function
260 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
261
262
263 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
264
265
266 boys_F_split(PRIM_INT__s_s_s_s, F_x, 11);
267 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
268 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
269 for(n = 0; n <= 11; n++)
270 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
271
272 //////////////////////////////////////////////
273 // Primitive integrals: Vertical recurrance
274 //////////////////////////////////////////////
275
276 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
277 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
278 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
279 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
280 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
281 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
282 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
283 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
284 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
285 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
286 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
287 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
288 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
289 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
290 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
291
292
293
294 // Forming PRIM_INT__p_s_s_s[11 * 3];
295 for(n = 0; n < 11; ++n) // loop over orders of auxiliary function
296 {
297
298 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
299 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]);
300
301 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
302 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_s[n * 3 + 1]);
303
304 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
305 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_s[n * 3 + 2]);
306
307 }
308
309
310
311 // Forming PRIM_INT__d_s_s_s[10 * 6];
312 for(n = 0; n < 10; ++n) // loop over orders of auxiliary function
313 {
314
315 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
316 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_s[n * 6 + 0]);
317 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_FMADD( vrr_const_1_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__d_s_s_s[n * 6 + 0]);
318
319 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
320 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_s[n * 6 + 1]);
321
322 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
323 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_s[n * 6 + 2]);
324
325 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
326 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_s[n * 6 + 3]);
327 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_FMADD( vrr_const_1_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__d_s_s_s[n * 6 + 3]);
328
329 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
330 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_s[n * 6 + 4]);
331
332 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
333 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_s_s[n * 6 + 5]);
334 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_FMADD( vrr_const_1_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__d_s_s_s[n * 6 + 5]);
335
336 }
337
338
339
340 // Forming PRIM_INT__f_s_s_s[9 * 10];
341 for(n = 0; n < 9; ++n) // loop over orders of auxiliary function
342 {
343
344 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
345 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 0]);
346 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__f_s_s_s[n * 10 + 0]);
347
348 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
349 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 1]);
350
351 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
352 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 2]);
353
354 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
355 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 3]);
356
357 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
358 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__f_s_s_s[n * 10 + 4]);
359
360 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
361 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 5]);
362
363 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
364 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 6]);
365 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__f_s_s_s[n * 10 + 6]);
366
367 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
368 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 7]);
369
370 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
371 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 8]);
372
373 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
374 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 9]);
375 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__f_s_s_s[n * 10 + 9]);
376
377 }
378
379
380 VRR_I_g_s_s_s(
381 PRIM_INT__g_s_s_s,
382 PRIM_INT__f_s_s_s,
383 PRIM_INT__d_s_s_s,
384 P_PA,
385 a_over_p,
386 aop_PQ,
387 one_over_2p,
388 8);
389
390
391 VRR_K_g_s_p_s(
392 PRIM_INT__g_s_p_s,
393 PRIM_INT__g_s_s_s,
394 PRIM_INT__f_s_s_s,
395 Q_PA,
396 aoq_PQ,
397 one_over_2pq,
398 5);
399
400
401 VRR_K_f_s_p_s(
402 PRIM_INT__f_s_p_s,
403 PRIM_INT__f_s_s_s,
404 PRIM_INT__d_s_s_s,
405 Q_PA,
406 aoq_PQ,
407 one_over_2pq,
408 5);
409
410
411 ostei_general_vrr_K(4, 0, 2, 0, 4,
412 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
413 PRIM_INT__g_s_p_s, PRIM_INT__g_s_s_s, NULL, PRIM_INT__f_s_p_s, NULL, PRIM_INT__g_s_d_s);
414
415
416
417 // Forming PRIM_INT__d_s_p_s[5 * 18];
418 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
419 {
420
421 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
422 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
423 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
424
425 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
426 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 1]);
427
428 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
429 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 2]);
430
431 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
432 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
433 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
434
435 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
436 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 4]);
437 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 4]);
438
439 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
440 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 5]);
441
442 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
443 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
444 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
445
446 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
447 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 7]);
448
449 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
450 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 8]);
451 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 8]);
452
453 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
454 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 9]);
455
456 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
457 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 10]);
458 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 10]);
459
460 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
461 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 11]);
462
463 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
464 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 12]);
465
466 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
467 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 13]);
468 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 13]);
469
470 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
471 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 14]);
472 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 14]);
473
474 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
475 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 15]);
476
477 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
478 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 16]);
479
480 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
481 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 17]);
482 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 17]);
483
484 }
485
486
487 VRR_K_f_s_d_s(
488 PRIM_INT__f_s_d_s,
489 PRIM_INT__f_s_p_s,
490 PRIM_INT__f_s_s_s,
491 PRIM_INT__d_s_p_s,
492 Q_PA,
493 a_over_q,
494 aoq_PQ,
495 one_over_2pq,
496 one_over_2q,
497 4);
498
499
500 ostei_general_vrr_K(4, 0, 3, 0, 3,
501 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
502 PRIM_INT__g_s_d_s, PRIM_INT__g_s_p_s, NULL, PRIM_INT__f_s_d_s, NULL, PRIM_INT__g_s_f_s);
503
504
505
506 // Forming PRIM_INT__p_s_p_s[5 * 9];
507 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
508 {
509
510 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
511 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 0]);
512 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_p_s[n * 9 + 0]);
513
514 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
515 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 1]);
516
517 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
518 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 2]);
519
520 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 1]);
521 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 3]);
522
523 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
524 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 4]);
525 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_p_s[n * 9 + 4]);
526
527 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
528 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 5]);
529
530 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 2]);
531 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 6]);
532
533 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 2]);
534 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 7]);
535
536 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
537 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 8]);
538 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_p_s[n * 9 + 8]);
539
540 }
541
542
543 VRR_K_d_s_d_s(
544 PRIM_INT__d_s_d_s,
545 PRIM_INT__d_s_p_s,
546 PRIM_INT__d_s_s_s,
547 PRIM_INT__p_s_p_s,
548 Q_PA,
549 a_over_q,
550 aoq_PQ,
551 one_over_2pq,
552 one_over_2q,
553 4);
554
555
556 ostei_general_vrr_K(3, 0, 3, 0, 3,
557 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
558 PRIM_INT__f_s_d_s, PRIM_INT__f_s_p_s, NULL, PRIM_INT__d_s_d_s, NULL, PRIM_INT__f_s_f_s);
559
560
561 ostei_general_vrr_K(4, 0, 4, 0, 2,
562 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
563 PRIM_INT__g_s_f_s, PRIM_INT__g_s_d_s, NULL, PRIM_INT__f_s_f_s, NULL, PRIM_INT__g_s_g_s);
564
565
566 VRR_I_h_s_s_s(
567 PRIM_INT__h_s_s_s,
568 PRIM_INT__g_s_s_s,
569 PRIM_INT__f_s_s_s,
570 P_PA,
571 a_over_p,
572 aop_PQ,
573 one_over_2p,
574 7);
575
576
577 ostei_general_vrr_K(5, 0, 1, 0, 5,
578 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
579 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
580
581
582 ostei_general_vrr_K(5, 0, 2, 0, 4,
583 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
584 PRIM_INT__h_s_p_s, PRIM_INT__h_s_s_s, NULL, PRIM_INT__g_s_p_s, NULL, PRIM_INT__h_s_d_s);
585
586
587 ostei_general_vrr_K(5, 0, 3, 0, 3,
588 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
589 PRIM_INT__h_s_d_s, PRIM_INT__h_s_p_s, NULL, PRIM_INT__g_s_d_s, NULL, PRIM_INT__h_s_f_s);
590
591
592
593 // Forming PRIM_INT__s_s_p_s[5 * 3];
594 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
595 {
596
597 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
598 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_p_s[n * 3 + 0]);
599
600 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
601 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_p_s[n * 3 + 1]);
602
603 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
604 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_p_s[n * 3 + 2]);
605
606 }
607
608
609
610 // Forming PRIM_INT__p_s_d_s[4 * 18];
611 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
612 {
613
614 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 0]);
615 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_p_s[(n+1) * 9 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
616 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_d_s[n * 18 + 0]);
617 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
618
619 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 1]);
620 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_p_s[(n+1) * 9 + 1], PRIM_INT__p_s_d_s[n * 18 + 3]);
621 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_d_s[n * 18 + 3]);
622
623 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 2]);
624 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_p_s[(n+1) * 9 + 2], PRIM_INT__p_s_d_s[n * 18 + 5]);
625 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_d_s[n * 18 + 5]);
626
627 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 3]);
628 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_p_s[(n+1) * 9 + 3], PRIM_INT__p_s_d_s[n * 18 + 6]);
629 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_d_s[n * 18 + 6]);
630
631 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 4]);
632 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_p_s[(n+1) * 9 + 4], PRIM_INT__p_s_d_s[n * 18 + 9]);
633 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_d_s[n * 18 + 9]);
634 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_d_s[n * 18 + 9]);
635
636 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 5]);
637 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_p_s[(n+1) * 9 + 5], PRIM_INT__p_s_d_s[n * 18 + 11]);
638 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_d_s[n * 18 + 11]);
639
640 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 6]);
641 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_p_s[(n+1) * 9 + 6], PRIM_INT__p_s_d_s[n * 18 + 12]);
642 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_d_s[n * 18 + 12]);
643
644 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 7]);
645 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_p_s[(n+1) * 9 + 7], PRIM_INT__p_s_d_s[n * 18 + 15]);
646 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_d_s[n * 18 + 15]);
647
648 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 8]);
649 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_p_s[(n+1) * 9 + 8], PRIM_INT__p_s_d_s[n * 18 + 17]);
650 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_d_s[n * 18 + 17]);
651 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_d_s[n * 18 + 17]);
652
653 }
654
655
656 VRR_K_d_s_f_s(
657 PRIM_INT__d_s_f_s,
658 PRIM_INT__d_s_d_s,
659 PRIM_INT__d_s_p_s,
660 PRIM_INT__p_s_d_s,
661 Q_PA,
662 a_over_q,
663 aoq_PQ,
664 one_over_2pq,
665 one_over_2q,
666 3);
667
668
669 ostei_general_vrr_K(3, 0, 4, 0, 2,
670 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
671 PRIM_INT__f_s_f_s, PRIM_INT__f_s_d_s, NULL, PRIM_INT__d_s_f_s, NULL, PRIM_INT__f_s_g_s);
672
673
674 ostei_general_vrr_K(4, 0, 5, 0, 1,
675 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
676 PRIM_INT__g_s_g_s, PRIM_INT__g_s_f_s, NULL, PRIM_INT__f_s_g_s, NULL, PRIM_INT__g_s_h_s);
677
678
679 ostei_general_vrr_K(5, 0, 4, 0, 2,
680 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
681 PRIM_INT__h_s_f_s, PRIM_INT__h_s_d_s, NULL, PRIM_INT__g_s_f_s, NULL, PRIM_INT__h_s_g_s);
682
683
684 ostei_general_vrr1_I(6, 6,
685 one_over_2p, a_over_p, aop_PQ, P_PA,
686 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
687
688
689 ostei_general_vrr_K(6, 0, 1, 0, 5,
690 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
691 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
692
693
694 ostei_general_vrr_K(6, 0, 2, 0, 4,
695 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
696 PRIM_INT__i_s_p_s, PRIM_INT__i_s_s_s, NULL, PRIM_INT__h_s_p_s, NULL, PRIM_INT__i_s_d_s);
697
698
699 ostei_general_vrr_K(6, 0, 3, 0, 3,
700 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
701 PRIM_INT__i_s_d_s, PRIM_INT__i_s_p_s, NULL, PRIM_INT__h_s_d_s, NULL, PRIM_INT__i_s_f_s);
702
703
704 ostei_general_vrr_K(5, 0, 5, 0, 1,
705 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
706 PRIM_INT__h_s_g_s, PRIM_INT__h_s_f_s, NULL, PRIM_INT__g_s_g_s, NULL, PRIM_INT__h_s_h_s);
707
708
709 ostei_general_vrr_K(6, 0, 4, 0, 2,
710 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
711 PRIM_INT__i_s_f_s, PRIM_INT__i_s_d_s, NULL, PRIM_INT__h_s_f_s, NULL, PRIM_INT__i_s_g_s);
712
713
714 ostei_general_vrr_K(6, 0, 5, 0, 1,
715 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
716 PRIM_INT__i_s_g_s, PRIM_INT__i_s_f_s, NULL, PRIM_INT__h_s_g_s, NULL, PRIM_INT__i_s_h_s);
717
718
719
720
721 ////////////////////////////////////
722 // Accumulate contracted integrals
723 ////////////////////////////////////
724 if(lastoffset == 0)
725 {
726 contract_all(150, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
727 contract_all(225, PRIM_INT__g_s_g_s, PRIM_PTR_INT__g_s_g_s);
728 contract_all(315, PRIM_INT__g_s_h_s, PRIM_PTR_INT__g_s_h_s);
729 contract_all(210, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
730 contract_all(315, PRIM_INT__h_s_g_s, PRIM_PTR_INT__h_s_g_s);
731 contract_all(441, PRIM_INT__h_s_h_s, PRIM_PTR_INT__h_s_h_s);
732 contract_all(280, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
733 contract_all(420, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
734 contract_all(588, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
735 }
736 else
737 {
738 contract(150, shelloffsets, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
739 contract(225, shelloffsets, PRIM_INT__g_s_g_s, PRIM_PTR_INT__g_s_g_s);
740 contract(315, shelloffsets, PRIM_INT__g_s_h_s, PRIM_PTR_INT__g_s_h_s);
741 contract(210, shelloffsets, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
742 contract(315, shelloffsets, PRIM_INT__h_s_g_s, PRIM_PTR_INT__h_s_g_s);
743 contract(441, shelloffsets, PRIM_INT__h_s_h_s, PRIM_PTR_INT__h_s_h_s);
744 contract(280, shelloffsets, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
745 contract(420, shelloffsets, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
746 contract(588, shelloffsets, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
747 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
748 PRIM_PTR_INT__g_s_g_s += lastoffset*225;
749 PRIM_PTR_INT__g_s_h_s += lastoffset*315;
750 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
751 PRIM_PTR_INT__h_s_g_s += lastoffset*315;
752 PRIM_PTR_INT__h_s_h_s += lastoffset*441;
753 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
754 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
755 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
756 }
757
758 } // close loop over j
759 } // close loop over i
760
761 //Advance to the next batch
762 jstart = SIMINT_SIMD_ROUND(jend);
763
764 //////////////////////////////////////////////
765 // Contracted integrals: Horizontal recurrance
766 //////////////////////////////////////////////
767
768
769 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
770
771
772 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
773 {
774 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
775
776 // set up HRR pointers
777 double const * restrict HRR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
778 double const * restrict HRR_INT__g_s_g_s = INT__g_s_g_s + abcd * 225;
779 double const * restrict HRR_INT__g_s_h_s = INT__g_s_h_s + abcd * 315;
780 double const * restrict HRR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
781 double const * restrict HRR_INT__h_s_g_s = INT__h_s_g_s + abcd * 315;
782 double const * restrict HRR_INT__h_s_h_s = INT__h_s_h_s + abcd * 441;
783 double const * restrict HRR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
784 double const * restrict HRR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
785 double const * restrict HRR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
786 double * restrict HRR_INT__g_d_f_d = INT__g_d_f_d + real_abcd * 5400;
787
788 // form INT__g_p_f_s
789 HRR_J_g_p(
790 HRR_INT__g_p_f_s,
791 HRR_INT__g_s_f_s,
792 HRR_INT__h_s_f_s,
793 hAB, 10);
794
795 // form INT__g_p_g_s
796 HRR_J_g_p(
797 HRR_INT__g_p_g_s,
798 HRR_INT__g_s_g_s,
799 HRR_INT__h_s_g_s,
800 hAB, 15);
801
802 // form INT__g_p_h_s
803 HRR_J_g_p(
804 HRR_INT__g_p_h_s,
805 HRR_INT__g_s_h_s,
806 HRR_INT__h_s_h_s,
807 hAB, 21);
808
809 // form INT__h_p_f_s
810 ostei_general_hrr_J(5, 1, 3, 0, hAB, HRR_INT__i_s_f_s, HRR_INT__h_s_f_s, HRR_INT__h_p_f_s);
811
812 // form INT__h_p_g_s
813 ostei_general_hrr_J(5, 1, 4, 0, hAB, HRR_INT__i_s_g_s, HRR_INT__h_s_g_s, HRR_INT__h_p_g_s);
814
815 // form INT__h_p_h_s
816 ostei_general_hrr_J(5, 1, 5, 0, hAB, HRR_INT__i_s_h_s, HRR_INT__h_s_h_s, HRR_INT__h_p_h_s);
817
818 // form INT__g_d_f_s
819 ostei_general_hrr_J(4, 2, 3, 0, hAB, HRR_INT__h_p_f_s, HRR_INT__g_p_f_s, HRR_INT__g_d_f_s);
820
821 // form INT__g_d_g_s
822 ostei_general_hrr_J(4, 2, 4, 0, hAB, HRR_INT__h_p_g_s, HRR_INT__g_p_g_s, HRR_INT__g_d_g_s);
823
824 // form INT__g_d_h_s
825 ostei_general_hrr_J(4, 2, 5, 0, hAB, HRR_INT__h_p_h_s, HRR_INT__g_p_h_s, HRR_INT__g_d_h_s);
826
827 // form INT__g_d_f_p
828 HRR_L_f_p(
829 HRR_INT__g_d_f_p,
830 HRR_INT__g_d_f_s,
831 HRR_INT__g_d_g_s,
832 hCD, 90);
833
834 // form INT__g_d_g_p
835 HRR_L_g_p(
836 HRR_INT__g_d_g_p,
837 HRR_INT__g_d_g_s,
838 HRR_INT__g_d_h_s,
839 hCD, 90);
840
841 // form INT__g_d_f_d
842 HRR_L_f_d(
843 HRR_INT__g_d_f_d,
844 HRR_INT__g_d_f_p,
845 HRR_INT__g_d_g_p,
846 hCD, 90);
847
848
849 } // close HRR loop
850
851
852 } // close loop cdbatch
853
854 istart = iend;
855 } // close loop over ab
856
857 return P.nshell12_clip * Q.nshell12_clip;
858 }
859
ostei_d_g_f_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__d_g_f_d)860 int ostei_d_g_f_d(struct simint_multi_shellpair const P,
861 struct simint_multi_shellpair const Q,
862 double screen_tol,
863 double * const restrict work,
864 double * const restrict INT__d_g_f_d)
865 {
866 double P_AB[3*P.nshell12];
867 struct simint_multi_shellpair P_tmp = P;
868 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
869 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
870 P_tmp.AB_x = P_AB;
871 P_tmp.AB_y = P_AB + P.nshell12;
872 P_tmp.AB_z = P_AB + 2*P.nshell12;
873
874 for(int i = 0; i < P.nshell12; i++)
875 {
876 P_tmp.AB_x[i] = -P.AB_x[i];
877 P_tmp.AB_y[i] = -P.AB_y[i];
878 P_tmp.AB_z[i] = -P.AB_z[i];
879 }
880
881 int ret = ostei_g_d_f_d(P_tmp, Q, screen_tol, work, INT__d_g_f_d);
882 double buffer[5400] SIMINT_ALIGN_ARRAY_DBL;
883
884 for(int q = 0; q < ret; q++)
885 {
886 int idx = 0;
887 for(int a = 0; a < 6; ++a)
888 for(int b = 0; b < 15; ++b)
889 for(int c = 0; c < 10; ++c)
890 for(int d = 0; d < 6; ++d)
891 buffer[idx++] = INT__d_g_f_d[q*5400+b*360+a*60+c*6+d];
892
893 memcpy(INT__d_g_f_d+q*5400, buffer, 5400*sizeof(double));
894 }
895
896 return ret;
897 }
898
ostei_g_d_d_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_d_d_f)899 int ostei_g_d_d_f(struct simint_multi_shellpair const P,
900 struct simint_multi_shellpair const Q,
901 double screen_tol,
902 double * const restrict work,
903 double * const restrict INT__g_d_d_f)
904 {
905 double Q_AB[3*Q.nshell12];
906 struct simint_multi_shellpair Q_tmp = Q;
907 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
908 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
909 Q_tmp.AB_x = Q_AB;
910 Q_tmp.AB_y = Q_AB + Q.nshell12;
911 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
912
913 for(int i = 0; i < Q.nshell12; i++)
914 {
915 Q_tmp.AB_x[i] = -Q.AB_x[i];
916 Q_tmp.AB_y[i] = -Q.AB_y[i];
917 Q_tmp.AB_z[i] = -Q.AB_z[i];
918 }
919
920 int ret = ostei_g_d_f_d(P, Q_tmp, screen_tol, work, INT__g_d_d_f);
921 double buffer[5400] SIMINT_ALIGN_ARRAY_DBL;
922
923 for(int q = 0; q < ret; q++)
924 {
925 int idx = 0;
926 for(int a = 0; a < 15; ++a)
927 for(int b = 0; b < 6; ++b)
928 for(int c = 0; c < 6; ++c)
929 for(int d = 0; d < 10; ++d)
930 buffer[idx++] = INT__g_d_d_f[q*5400+a*360+b*60+d*6+c];
931
932 memcpy(INT__g_d_d_f+q*5400, buffer, 5400*sizeof(double));
933 }
934
935 return ret;
936 }
937
ostei_d_g_d_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__d_g_d_f)938 int ostei_d_g_d_f(struct simint_multi_shellpair const P,
939 struct simint_multi_shellpair const Q,
940 double screen_tol,
941 double * const restrict work,
942 double * const restrict INT__d_g_d_f)
943 {
944 double P_AB[3*P.nshell12];
945 struct simint_multi_shellpair P_tmp = P;
946 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
947 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
948 P_tmp.AB_x = P_AB;
949 P_tmp.AB_y = P_AB + P.nshell12;
950 P_tmp.AB_z = P_AB + 2*P.nshell12;
951
952 for(int i = 0; i < P.nshell12; i++)
953 {
954 P_tmp.AB_x[i] = -P.AB_x[i];
955 P_tmp.AB_y[i] = -P.AB_y[i];
956 P_tmp.AB_z[i] = -P.AB_z[i];
957 }
958
959 double Q_AB[3*Q.nshell12];
960 struct simint_multi_shellpair Q_tmp = Q;
961 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
962 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
963 Q_tmp.AB_x = Q_AB;
964 Q_tmp.AB_y = Q_AB + Q.nshell12;
965 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
966
967 for(int i = 0; i < Q.nshell12; i++)
968 {
969 Q_tmp.AB_x[i] = -Q.AB_x[i];
970 Q_tmp.AB_y[i] = -Q.AB_y[i];
971 Q_tmp.AB_z[i] = -Q.AB_z[i];
972 }
973
974 int ret = ostei_g_d_f_d(P_tmp, Q_tmp, screen_tol, work, INT__d_g_d_f);
975 double buffer[5400] SIMINT_ALIGN_ARRAY_DBL;
976
977 for(int q = 0; q < ret; q++)
978 {
979 int idx = 0;
980 for(int a = 0; a < 6; ++a)
981 for(int b = 0; b < 15; ++b)
982 for(int c = 0; c < 6; ++c)
983 for(int d = 0; d < 10; ++d)
984 buffer[idx++] = INT__d_g_d_f[q*5400+b*360+a*60+d*6+c];
985
986 memcpy(INT__d_g_d_f+q*5400, buffer, 5400*sizeof(double));
987 }
988
989 return ret;
990 }
991
992