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_i_p_g_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__i_p_g_f)8 int ostei_i_p_g_f(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__i_p_g_f)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__i_p_g_f);
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__i_s_g_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__i_s_h_s = work + (SIMINT_NSHELL_SIMD * 420);
31 double * const INT__i_s_i_s = work + (SIMINT_NSHELL_SIMD * 1008);
32 double * const INT__i_s_k_s = work + (SIMINT_NSHELL_SIMD * 1792);
33 double * const INT__k_s_g_s = work + (SIMINT_NSHELL_SIMD * 2800);
34 double * const INT__k_s_h_s = work + (SIMINT_NSHELL_SIMD * 3340);
35 double * const INT__k_s_i_s = work + (SIMINT_NSHELL_SIMD * 4096);
36 double * const INT__k_s_k_s = work + (SIMINT_NSHELL_SIMD * 5104);
37 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*6400);
38 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 15;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 36;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_p_s = primwork + 78;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 141;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 249;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 327;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 453;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 669;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 969;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 1089;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 1299;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 1659;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_g_s = primwork + 2159;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 2759;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 2924;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 3239;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 3779;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_g_s = primwork + 4529;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_h_s = primwork + 5429;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 6374;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 6584;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 7025;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 7781;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_g_s = primwork + 8831;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_h_s = primwork + 10091;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_i_s = primwork + 11414;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 12590;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 12842;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 13430;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 14438;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_g_s = primwork + 15838;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_h_s = primwork + 17518;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_i_s = primwork + 19282;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_k_s = primwork + 20850;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 21858;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 22146;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 22902;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 24198;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_g_s = primwork + 25998;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_h_s = primwork + 28158;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_i_s = primwork + 30426;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_k_s = primwork + 32442;
81 double * const hrrwork = (double *)(primwork + 33738);
82 double * const HRR_INT__i_p_g_s = hrrwork + 0;
83 double * const HRR_INT__i_p_g_p = hrrwork + 1260;
84 double * const HRR_INT__i_p_g_d = hrrwork + 5040;
85 double * const HRR_INT__i_p_h_s = hrrwork + 12600;
86 double * const HRR_INT__i_p_h_p = hrrwork + 14364;
87 double * const HRR_INT__i_p_h_d = hrrwork + 19656;
88 double * const HRR_INT__i_p_i_s = hrrwork + 30240;
89 double * const HRR_INT__i_p_i_p = hrrwork + 32592;
90 double * const HRR_INT__i_p_k_s = hrrwork + 39648;
91
92
93 // Create constants
94 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
95 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
96 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
97 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
98 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
99 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
100 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
101 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
102
103
104 ////////////////////////////////////////
105 // Loop over shells and primitives
106 ////////////////////////////////////////
107
108 real_abcd = 0;
109 istart = 0;
110 for(ab = 0; ab < P.nshell12_clip; ++ab)
111 {
112 const int iend = istart + P.nprim12[ab];
113
114 cd = 0;
115 jstart = 0;
116
117 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
118 {
119 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
120 int jend = jstart;
121 for(i = 0; i < nshellbatch; i++)
122 jend += Q.nprim12[cd+i];
123
124 // Clear the beginning of the workspace (where we are accumulating integrals)
125 memset(work, 0, SIMINT_NSHELL_SIMD * 6400 * sizeof(double));
126 abcd = 0;
127
128
129 for(i = istart; i < iend; ++i)
130 {
131 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
132
133 if(check_screen)
134 {
135 // Skip this whole thing if always insignificant
136 if((P.screen[i] * Q.screen_max) < screen_tol)
137 continue;
138 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
139 }
140
141 icd = 0;
142 iprimcd = 0;
143 nprim_icd = Q.nprim12[cd];
144 double * restrict PRIM_PTR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
145 double * restrict PRIM_PTR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
146 double * restrict PRIM_PTR_INT__i_s_i_s = INT__i_s_i_s + abcd * 784;
147 double * restrict PRIM_PTR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
148 double * restrict PRIM_PTR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
149 double * restrict PRIM_PTR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
150 double * restrict PRIM_PTR_INT__k_s_i_s = INT__k_s_i_s + abcd * 1008;
151 double * restrict PRIM_PTR_INT__k_s_k_s = INT__k_s_k_s + abcd * 1296;
152
153
154
155 // Load these one per loop over i
156 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
157 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
158 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
159
160 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
161
162 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
163 {
164 // calculate the shell offsets
165 // these are the offset from the shell pointed to by cd
166 // for each element
167 int shelloffsets[SIMINT_SIMD_LEN] = {0};
168 int lastoffset = 0;
169 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
170
171 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
172 {
173 // Handle if the first element of the vector is a new shell
174 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
175 {
176 nprim_icd += Q.nprim12[cd + (++icd)];
177 PRIM_PTR_INT__i_s_g_s += 420;
178 PRIM_PTR_INT__i_s_h_s += 588;
179 PRIM_PTR_INT__i_s_i_s += 784;
180 PRIM_PTR_INT__i_s_k_s += 1008;
181 PRIM_PTR_INT__k_s_g_s += 540;
182 PRIM_PTR_INT__k_s_h_s += 756;
183 PRIM_PTR_INT__k_s_i_s += 1008;
184 PRIM_PTR_INT__k_s_k_s += 1296;
185 }
186 iprimcd++;
187 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
188 {
189 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
190 {
191 shelloffsets[n] = shelloffsets[n-1] + 1;
192 lastoffset++;
193 nprim_icd += Q.nprim12[cd + (++icd)];
194 }
195 else
196 shelloffsets[n] = shelloffsets[n-1];
197 iprimcd++;
198 }
199 }
200 else
201 iprimcd += SIMINT_SIMD_LEN;
202
203 // Do we have to compute this vector (or has it been screened out)?
204 // (not_screened != 0 means we have to do this vector)
205 if(check_screen)
206 {
207 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
208 if(vmax < screen_tol)
209 {
210 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
211 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
212 PRIM_PTR_INT__i_s_i_s += lastoffset*784;
213 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
214 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
215 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
216 PRIM_PTR_INT__k_s_i_s += lastoffset*1008;
217 PRIM_PTR_INT__k_s_k_s += lastoffset*1296;
218 continue;
219 }
220 }
221
222 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
223 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
224 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
225 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
226
227
228 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
229 SIMINT_DBLTYPE PQ[3];
230 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
231 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
232 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
233 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
234 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
235 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
236
237 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
238 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
239 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
240 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
241 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
242 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
243 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
244
245 // NOTE: Minus sign!
246 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
247 SIMINT_DBLTYPE aop_PQ[3];
248 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
249 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
250 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
251
252 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
253 SIMINT_DBLTYPE aoq_PQ[3];
254 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
255 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
256 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
257 // Put a minus sign here so we don't have to in RR routines
258 a_over_q = SIMINT_NEG(a_over_q);
259
260
261 //////////////////////////////////////////////
262 // Fjt function section
263 // Maximum v value: 14
264 //////////////////////////////////////////////
265 // The parameter to the Fjt function
266 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
267
268
269 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
270
271
272 boys_F_split(PRIM_INT__s_s_s_s, F_x, 14);
273 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
274 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
275 for(n = 0; n <= 14; n++)
276 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
277
278 //////////////////////////////////////////////
279 // Primitive integrals: Vertical recurrance
280 //////////////////////////////////////////////
281
282 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
283 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
284 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
285 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
286 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
287 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
288 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
289 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
290 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
291 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
292 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
293 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
294 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
295 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
296 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
297 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
298 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
299 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
300 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
301
302
303
304 // Forming PRIM_INT__p_s_s_s[14 * 3];
305 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
306 {
307
308 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
309 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]);
310
311 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
312 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]);
313
314 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
315 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]);
316
317 }
318
319
320
321 // Forming PRIM_INT__d_s_s_s[13 * 6];
322 for(n = 0; n < 13; ++n) // loop over orders of auxiliary function
323 {
324
325 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
326 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]);
327 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]);
328
329 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
330 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]);
331
332 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
333 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]);
334
335 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
336 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]);
337 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]);
338
339 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
340 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]);
341
342 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
343 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]);
344 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]);
345
346 }
347
348
349
350 // Forming PRIM_INT__f_s_s_s[12 * 10];
351 for(n = 0; n < 12; ++n) // loop over orders of auxiliary function
352 {
353
354 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
355 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]);
356 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]);
357
358 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
359 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]);
360
361 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
362 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]);
363
364 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
365 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]);
366
367 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
368 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]);
369
370 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
371 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]);
372
373 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
374 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]);
375 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]);
376
377 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
378 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]);
379
380 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
381 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]);
382
383 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
384 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]);
385 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]);
386
387 }
388
389
390 VRR_I_g_s_s_s(
391 PRIM_INT__g_s_s_s,
392 PRIM_INT__f_s_s_s,
393 PRIM_INT__d_s_s_s,
394 P_PA,
395 a_over_p,
396 aop_PQ,
397 one_over_2p,
398 11);
399
400
401 VRR_I_h_s_s_s(
402 PRIM_INT__h_s_s_s,
403 PRIM_INT__g_s_s_s,
404 PRIM_INT__f_s_s_s,
405 P_PA,
406 a_over_p,
407 aop_PQ,
408 one_over_2p,
409 10);
410
411
412 ostei_general_vrr1_I(6, 9,
413 one_over_2p, a_over_p, aop_PQ, P_PA,
414 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
415
416
417 ostei_general_vrr_K(6, 0, 1, 0, 7,
418 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
419 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
420
421
422 ostei_general_vrr_K(5, 0, 1, 0, 7,
423 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
424 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
425
426
427 ostei_general_vrr_K(6, 0, 2, 0, 6,
428 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
429 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);
430
431
432 VRR_K_g_s_p_s(
433 PRIM_INT__g_s_p_s,
434 PRIM_INT__g_s_s_s,
435 PRIM_INT__f_s_s_s,
436 Q_PA,
437 aoq_PQ,
438 one_over_2pq,
439 7);
440
441
442 ostei_general_vrr_K(5, 0, 2, 0, 6,
443 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
444 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);
445
446
447 ostei_general_vrr_K(6, 0, 3, 0, 5,
448 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
449 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);
450
451
452 VRR_K_f_s_p_s(
453 PRIM_INT__f_s_p_s,
454 PRIM_INT__f_s_s_s,
455 PRIM_INT__d_s_s_s,
456 Q_PA,
457 aoq_PQ,
458 one_over_2pq,
459 7);
460
461
462 ostei_general_vrr_K(4, 0, 2, 0, 6,
463 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
464 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);
465
466
467 ostei_general_vrr_K(5, 0, 3, 0, 5,
468 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
469 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);
470
471
472 ostei_general_vrr_K(6, 0, 4, 0, 4,
473 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
474 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);
475
476
477
478 // Forming PRIM_INT__d_s_p_s[7 * 18];
479 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
480 {
481
482 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
483 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]);
484 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]);
485
486 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
487 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]);
488
489 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
490 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]);
491
492 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
493 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]);
494 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]);
495
496 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
497 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]);
498 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]);
499
500 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
501 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]);
502
503 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
504 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]);
505 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]);
506
507 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
508 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]);
509
510 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
511 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]);
512 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]);
513
514 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
515 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]);
516
517 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
518 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]);
519 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]);
520
521 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
522 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]);
523
524 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
525 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]);
526
527 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
528 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]);
529 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]);
530
531 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
532 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]);
533 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]);
534
535 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
536 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]);
537
538 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
539 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]);
540
541 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
542 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]);
543 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]);
544
545 }
546
547
548 VRR_K_f_s_d_s(
549 PRIM_INT__f_s_d_s,
550 PRIM_INT__f_s_p_s,
551 PRIM_INT__f_s_s_s,
552 PRIM_INT__d_s_p_s,
553 Q_PA,
554 a_over_q,
555 aoq_PQ,
556 one_over_2pq,
557 one_over_2q,
558 6);
559
560
561 ostei_general_vrr_K(4, 0, 3, 0, 5,
562 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
563 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);
564
565
566 ostei_general_vrr_K(5, 0, 4, 0, 4,
567 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
568 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);
569
570
571 ostei_general_vrr_K(6, 0, 5, 0, 3,
572 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
573 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);
574
575
576 ostei_general_vrr1_I(7, 8,
577 one_over_2p, a_over_p, aop_PQ, P_PA,
578 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
579
580
581 ostei_general_vrr_K(7, 0, 1, 0, 7,
582 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
583 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
584
585
586 ostei_general_vrr_K(7, 0, 2, 0, 6,
587 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
588 PRIM_INT__k_s_p_s, PRIM_INT__k_s_s_s, NULL, PRIM_INT__i_s_p_s, NULL, PRIM_INT__k_s_d_s);
589
590
591 ostei_general_vrr_K(7, 0, 3, 0, 5,
592 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
593 PRIM_INT__k_s_d_s, PRIM_INT__k_s_p_s, NULL, PRIM_INT__i_s_d_s, NULL, PRIM_INT__k_s_f_s);
594
595
596 ostei_general_vrr_K(7, 0, 4, 0, 4,
597 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
598 PRIM_INT__k_s_f_s, PRIM_INT__k_s_d_s, NULL, PRIM_INT__i_s_f_s, NULL, PRIM_INT__k_s_g_s);
599
600
601
602 // Forming PRIM_INT__p_s_p_s[7 * 9];
603 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
604 {
605
606 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
607 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]);
608 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]);
609
610 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
611 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]);
612
613 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
614 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]);
615
616 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 1]);
617 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]);
618
619 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
620 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]);
621 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]);
622
623 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
624 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]);
625
626 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 2]);
627 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]);
628
629 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 2]);
630 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]);
631
632 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
633 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]);
634 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]);
635
636 }
637
638
639 VRR_K_d_s_d_s(
640 PRIM_INT__d_s_d_s,
641 PRIM_INT__d_s_p_s,
642 PRIM_INT__d_s_s_s,
643 PRIM_INT__p_s_p_s,
644 Q_PA,
645 a_over_q,
646 aoq_PQ,
647 one_over_2pq,
648 one_over_2q,
649 6);
650
651
652 ostei_general_vrr_K(3, 0, 3, 0, 5,
653 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
654 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);
655
656
657 ostei_general_vrr_K(4, 0, 4, 0, 4,
658 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
659 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);
660
661
662 ostei_general_vrr_K(5, 0, 5, 0, 3,
663 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
664 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);
665
666
667 ostei_general_vrr_K(6, 0, 6, 0, 2,
668 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
669 PRIM_INT__i_s_h_s, PRIM_INT__i_s_g_s, NULL, PRIM_INT__h_s_h_s, NULL, PRIM_INT__i_s_i_s);
670
671
672 ostei_general_vrr_K(7, 0, 5, 0, 3,
673 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
674 PRIM_INT__k_s_g_s, PRIM_INT__k_s_f_s, NULL, PRIM_INT__i_s_g_s, NULL, PRIM_INT__k_s_h_s);
675
676
677
678 // Forming PRIM_INT__s_s_p_s[7 * 3];
679 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
680 {
681
682 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
683 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]);
684
685 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
686 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]);
687
688 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
689 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]);
690
691 }
692
693
694
695 // Forming PRIM_INT__p_s_d_s[6 * 18];
696 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
697 {
698
699 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 0]);
700 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]);
701 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]);
702 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]);
703
704 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 1]);
705 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]);
706 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]);
707
708 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 2]);
709 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]);
710 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]);
711
712 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 3]);
713 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]);
714 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]);
715
716 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 4]);
717 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]);
718 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]);
719 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]);
720
721 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 5]);
722 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]);
723 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]);
724
725 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 6]);
726 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]);
727 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]);
728
729 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 7]);
730 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]);
731 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]);
732
733 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 8]);
734 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]);
735 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]);
736 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]);
737
738 }
739
740
741 VRR_K_d_s_f_s(
742 PRIM_INT__d_s_f_s,
743 PRIM_INT__d_s_d_s,
744 PRIM_INT__d_s_p_s,
745 PRIM_INT__p_s_d_s,
746 Q_PA,
747 a_over_q,
748 aoq_PQ,
749 one_over_2pq,
750 one_over_2q,
751 5);
752
753
754 ostei_general_vrr_K(3, 0, 4, 0, 4,
755 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
756 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);
757
758
759 ostei_general_vrr_K(4, 0, 5, 0, 3,
760 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
761 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);
762
763
764 ostei_general_vrr_K(5, 0, 6, 0, 2,
765 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
766 PRIM_INT__h_s_h_s, PRIM_INT__h_s_g_s, NULL, PRIM_INT__g_s_h_s, NULL, PRIM_INT__h_s_i_s);
767
768
769 ostei_general_vrr_K(6, 0, 7, 0, 1,
770 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
771 PRIM_INT__i_s_i_s, PRIM_INT__i_s_h_s, NULL, PRIM_INT__h_s_i_s, NULL, PRIM_INT__i_s_k_s);
772
773
774 ostei_general_vrr_K(7, 0, 6, 0, 2,
775 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
776 PRIM_INT__k_s_h_s, PRIM_INT__k_s_g_s, NULL, PRIM_INT__i_s_h_s, NULL, PRIM_INT__k_s_i_s);
777
778
779 ostei_general_vrr_K(7, 0, 7, 0, 1,
780 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
781 PRIM_INT__k_s_i_s, PRIM_INT__k_s_h_s, NULL, PRIM_INT__i_s_i_s, NULL, PRIM_INT__k_s_k_s);
782
783
784
785
786 ////////////////////////////////////
787 // Accumulate contracted integrals
788 ////////////////////////////////////
789 if(lastoffset == 0)
790 {
791 contract_all(420, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
792 contract_all(588, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
793 contract_all(784, PRIM_INT__i_s_i_s, PRIM_PTR_INT__i_s_i_s);
794 contract_all(1008, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
795 contract_all(540, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
796 contract_all(756, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
797 contract_all(1008, PRIM_INT__k_s_i_s, PRIM_PTR_INT__k_s_i_s);
798 contract_all(1296, PRIM_INT__k_s_k_s, PRIM_PTR_INT__k_s_k_s);
799 }
800 else
801 {
802 contract(420, shelloffsets, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
803 contract(588, shelloffsets, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
804 contract(784, shelloffsets, PRIM_INT__i_s_i_s, PRIM_PTR_INT__i_s_i_s);
805 contract(1008, shelloffsets, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
806 contract(540, shelloffsets, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
807 contract(756, shelloffsets, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
808 contract(1008, shelloffsets, PRIM_INT__k_s_i_s, PRIM_PTR_INT__k_s_i_s);
809 contract(1296, shelloffsets, PRIM_INT__k_s_k_s, PRIM_PTR_INT__k_s_k_s);
810 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
811 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
812 PRIM_PTR_INT__i_s_i_s += lastoffset*784;
813 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
814 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
815 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
816 PRIM_PTR_INT__k_s_i_s += lastoffset*1008;
817 PRIM_PTR_INT__k_s_k_s += lastoffset*1296;
818 }
819
820 } // close loop over j
821 } // close loop over i
822
823 //Advance to the next batch
824 jstart = SIMINT_SIMD_ROUND(jend);
825
826 //////////////////////////////////////////////
827 // Contracted integrals: Horizontal recurrance
828 //////////////////////////////////////////////
829
830
831 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
832
833
834 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
835 {
836 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
837
838 // set up HRR pointers
839 double const * restrict HRR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
840 double const * restrict HRR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
841 double const * restrict HRR_INT__i_s_i_s = INT__i_s_i_s + abcd * 784;
842 double const * restrict HRR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
843 double const * restrict HRR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
844 double const * restrict HRR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
845 double const * restrict HRR_INT__k_s_i_s = INT__k_s_i_s + abcd * 1008;
846 double const * restrict HRR_INT__k_s_k_s = INT__k_s_k_s + abcd * 1296;
847 double * restrict HRR_INT__i_p_g_f = INT__i_p_g_f + real_abcd * 12600;
848
849 // form INT__i_p_g_s
850 ostei_general_hrr_J(6, 1, 4, 0, hAB, HRR_INT__k_s_g_s, HRR_INT__i_s_g_s, HRR_INT__i_p_g_s);
851
852 // form INT__i_p_h_s
853 ostei_general_hrr_J(6, 1, 5, 0, hAB, HRR_INT__k_s_h_s, HRR_INT__i_s_h_s, HRR_INT__i_p_h_s);
854
855 // form INT__i_p_i_s
856 ostei_general_hrr_J(6, 1, 6, 0, hAB, HRR_INT__k_s_i_s, HRR_INT__i_s_i_s, HRR_INT__i_p_i_s);
857
858 // form INT__i_p_k_s
859 ostei_general_hrr_J(6, 1, 7, 0, hAB, HRR_INT__k_s_k_s, HRR_INT__i_s_k_s, HRR_INT__i_p_k_s);
860
861 // form INT__i_p_g_p
862 HRR_L_g_p(
863 HRR_INT__i_p_g_p,
864 HRR_INT__i_p_g_s,
865 HRR_INT__i_p_h_s,
866 hCD, 84);
867
868 // form INT__i_p_h_p
869 ostei_general_hrr_L(6, 1, 5, 1, hCD, HRR_INT__i_p_i_s, HRR_INT__i_p_h_s, HRR_INT__i_p_h_p);
870
871 // form INT__i_p_i_p
872 ostei_general_hrr_L(6, 1, 6, 1, hCD, HRR_INT__i_p_k_s, HRR_INT__i_p_i_s, HRR_INT__i_p_i_p);
873
874 // form INT__i_p_g_d
875 ostei_general_hrr_L(6, 1, 4, 2, hCD, HRR_INT__i_p_h_p, HRR_INT__i_p_g_p, HRR_INT__i_p_g_d);
876
877 // form INT__i_p_h_d
878 ostei_general_hrr_L(6, 1, 5, 2, hCD, HRR_INT__i_p_i_p, HRR_INT__i_p_h_p, HRR_INT__i_p_h_d);
879
880 // form INT__i_p_g_f
881 ostei_general_hrr_L(6, 1, 4, 3, hCD, HRR_INT__i_p_h_d, HRR_INT__i_p_g_d, HRR_INT__i_p_g_f);
882
883
884 } // close HRR loop
885
886
887 } // close loop cdbatch
888
889 istart = iend;
890 } // close loop over ab
891
892 return P.nshell12_clip * Q.nshell12_clip;
893 }
894
ostei_p_i_g_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__p_i_g_f)895 int ostei_p_i_g_f(struct simint_multi_shellpair const P,
896 struct simint_multi_shellpair const Q,
897 double screen_tol,
898 double * const restrict work,
899 double * const restrict INT__p_i_g_f)
900 {
901 double P_AB[3*P.nshell12];
902 struct simint_multi_shellpair P_tmp = P;
903 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
904 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
905 P_tmp.AB_x = P_AB;
906 P_tmp.AB_y = P_AB + P.nshell12;
907 P_tmp.AB_z = P_AB + 2*P.nshell12;
908
909 for(int i = 0; i < P.nshell12; i++)
910 {
911 P_tmp.AB_x[i] = -P.AB_x[i];
912 P_tmp.AB_y[i] = -P.AB_y[i];
913 P_tmp.AB_z[i] = -P.AB_z[i];
914 }
915
916 int ret = ostei_i_p_g_f(P_tmp, Q, screen_tol, work, INT__p_i_g_f);
917 double buffer[12600] SIMINT_ALIGN_ARRAY_DBL;
918
919 for(int q = 0; q < ret; q++)
920 {
921 int idx = 0;
922 for(int a = 0; a < 3; ++a)
923 for(int b = 0; b < 28; ++b)
924 for(int c = 0; c < 15; ++c)
925 for(int d = 0; d < 10; ++d)
926 buffer[idx++] = INT__p_i_g_f[q*12600+b*450+a*150+c*10+d];
927
928 memcpy(INT__p_i_g_f+q*12600, buffer, 12600*sizeof(double));
929 }
930
931 return ret;
932 }
933
ostei_i_p_f_g(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__i_p_f_g)934 int ostei_i_p_f_g(struct simint_multi_shellpair const P,
935 struct simint_multi_shellpair const Q,
936 double screen_tol,
937 double * const restrict work,
938 double * const restrict INT__i_p_f_g)
939 {
940 double Q_AB[3*Q.nshell12];
941 struct simint_multi_shellpair Q_tmp = Q;
942 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
943 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
944 Q_tmp.AB_x = Q_AB;
945 Q_tmp.AB_y = Q_AB + Q.nshell12;
946 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
947
948 for(int i = 0; i < Q.nshell12; i++)
949 {
950 Q_tmp.AB_x[i] = -Q.AB_x[i];
951 Q_tmp.AB_y[i] = -Q.AB_y[i];
952 Q_tmp.AB_z[i] = -Q.AB_z[i];
953 }
954
955 int ret = ostei_i_p_g_f(P, Q_tmp, screen_tol, work, INT__i_p_f_g);
956 double buffer[12600] SIMINT_ALIGN_ARRAY_DBL;
957
958 for(int q = 0; q < ret; q++)
959 {
960 int idx = 0;
961 for(int a = 0; a < 28; ++a)
962 for(int b = 0; b < 3; ++b)
963 for(int c = 0; c < 10; ++c)
964 for(int d = 0; d < 15; ++d)
965 buffer[idx++] = INT__i_p_f_g[q*12600+a*450+b*150+d*10+c];
966
967 memcpy(INT__i_p_f_g+q*12600, buffer, 12600*sizeof(double));
968 }
969
970 return ret;
971 }
972
ostei_p_i_f_g(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__p_i_f_g)973 int ostei_p_i_f_g(struct simint_multi_shellpair const P,
974 struct simint_multi_shellpair const Q,
975 double screen_tol,
976 double * const restrict work,
977 double * const restrict INT__p_i_f_g)
978 {
979 double P_AB[3*P.nshell12];
980 struct simint_multi_shellpair P_tmp = P;
981 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
982 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
983 P_tmp.AB_x = P_AB;
984 P_tmp.AB_y = P_AB + P.nshell12;
985 P_tmp.AB_z = P_AB + 2*P.nshell12;
986
987 for(int i = 0; i < P.nshell12; i++)
988 {
989 P_tmp.AB_x[i] = -P.AB_x[i];
990 P_tmp.AB_y[i] = -P.AB_y[i];
991 P_tmp.AB_z[i] = -P.AB_z[i];
992 }
993
994 double Q_AB[3*Q.nshell12];
995 struct simint_multi_shellpair Q_tmp = Q;
996 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
997 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
998 Q_tmp.AB_x = Q_AB;
999 Q_tmp.AB_y = Q_AB + Q.nshell12;
1000 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1001
1002 for(int i = 0; i < Q.nshell12; i++)
1003 {
1004 Q_tmp.AB_x[i] = -Q.AB_x[i];
1005 Q_tmp.AB_y[i] = -Q.AB_y[i];
1006 Q_tmp.AB_z[i] = -Q.AB_z[i];
1007 }
1008
1009 int ret = ostei_i_p_g_f(P_tmp, Q_tmp, screen_tol, work, INT__p_i_f_g);
1010 double buffer[12600] SIMINT_ALIGN_ARRAY_DBL;
1011
1012 for(int q = 0; q < ret; q++)
1013 {
1014 int idx = 0;
1015 for(int a = 0; a < 3; ++a)
1016 for(int b = 0; b < 28; ++b)
1017 for(int c = 0; c < 10; ++c)
1018 for(int d = 0; d < 15; ++d)
1019 buffer[idx++] = INT__p_i_f_g[q*12600+b*450+a*150+d*10+c];
1020
1021 memcpy(INT__p_i_f_g+q*12600, buffer, 12600*sizeof(double));
1022 }
1023
1024 return ret;
1025 }
1026
1027