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_f_p_i_i(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__f_p_i_i)8 int ostei_f_p_i_i(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__f_p_i_i)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__f_p_i_i);
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__f_s_i_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__f_s_k_s = work + (SIMINT_NSHELL_SIMD * 280);
31 double * const INT__f_s_l_s = work + (SIMINT_NSHELL_SIMD * 640);
32 double * const INT__f_s_m_s = work + (SIMINT_NSHELL_SIMD * 1090);
33 double * const INT__f_s_n_s = work + (SIMINT_NSHELL_SIMD * 1640);
34 double * const INT__f_s_o_s = work + (SIMINT_NSHELL_SIMD * 2300);
35 double * const INT__f_s_q_s = work + (SIMINT_NSHELL_SIMD * 3080);
36 double * const INT__g_s_i_s = work + (SIMINT_NSHELL_SIMD * 3990);
37 double * const INT__g_s_k_s = work + (SIMINT_NSHELL_SIMD * 4410);
38 double * const INT__g_s_l_s = work + (SIMINT_NSHELL_SIMD * 4950);
39 double * const INT__g_s_m_s = work + (SIMINT_NSHELL_SIMD * 5625);
40 double * const INT__g_s_n_s = work + (SIMINT_NSHELL_SIMD * 6450);
41 double * const INT__g_s_o_s = work + (SIMINT_NSHELL_SIMD * 7440);
42 double * const INT__g_s_q_s = work + (SIMINT_NSHELL_SIMD * 8610);
43 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*9975);
44 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 17;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 65;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 155;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 295;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_h_s = primwork + 490;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_i_s = primwork + 742;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_k_s = primwork + 1050;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_l_s = primwork + 1410;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_m_s = primwork + 1815;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_n_s = primwork + 2255;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_o_s = primwork + 2717;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_q_s = primwork + 3185;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_f_s = primwork + 3640;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_g_s = primwork + 3760;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_h_s = primwork + 3940;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_i_s = primwork + 4192;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_k_s = primwork + 4528;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_l_s = primwork + 4960;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_m_s = primwork + 5500;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_n_s = primwork + 6160;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_o_s = primwork + 6952;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_q_s = primwork + 7888;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_g_s = primwork + 8980;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_h_s = primwork + 9250;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_i_s = primwork + 9628;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_k_s = primwork + 10132;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_l_s = primwork + 10780;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_m_s = primwork + 11590;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_n_s = primwork + 12580;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_o_s = primwork + 13768;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_q_s = primwork + 15172;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_h_s = primwork + 16810;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_i_s = primwork + 17230;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_k_s = primwork + 17790;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_l_s = primwork + 18510;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_m_s = primwork + 19410;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_n_s = primwork + 20510;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_o_s = primwork + 21830;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_q_s = primwork + 23390;
84 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_i_s = primwork + 25210;
85 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_k_s = primwork + 25630;
86 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_l_s = primwork + 26170;
87 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_m_s = primwork + 26845;
88 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_n_s = primwork + 27670;
89 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_o_s = primwork + 28660;
90 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_q_s = primwork + 29830;
91 double * const hrrwork = (double *)(primwork + 31195);
92 double * const HRR_INT__f_p_i_s = hrrwork + 0;
93 double * const HRR_INT__f_p_i_p = hrrwork + 840;
94 double * const HRR_INT__f_p_i_d = hrrwork + 3360;
95 double * const HRR_INT__f_p_i_f = hrrwork + 8400;
96 double * const HRR_INT__f_p_i_g = hrrwork + 16800;
97 double * const HRR_INT__f_p_i_h = hrrwork + 29400;
98 double * const HRR_INT__f_p_k_s = hrrwork + 47040;
99 double * const HRR_INT__f_p_k_p = hrrwork + 48120;
100 double * const HRR_INT__f_p_k_d = hrrwork + 51360;
101 double * const HRR_INT__f_p_k_f = hrrwork + 57840;
102 double * const HRR_INT__f_p_k_g = hrrwork + 68640;
103 double * const HRR_INT__f_p_k_h = hrrwork + 84840;
104 double * const HRR_INT__f_p_l_s = hrrwork + 107520;
105 double * const HRR_INT__f_p_l_p = hrrwork + 108870;
106 double * const HRR_INT__f_p_l_d = hrrwork + 112920;
107 double * const HRR_INT__f_p_l_f = hrrwork + 121020;
108 double * const HRR_INT__f_p_l_g = hrrwork + 134520;
109 double * const HRR_INT__f_p_m_s = hrrwork + 154770;
110 double * const HRR_INT__f_p_m_p = hrrwork + 156420;
111 double * const HRR_INT__f_p_m_d = hrrwork + 161370;
112 double * const HRR_INT__f_p_m_f = hrrwork + 171270;
113 double * const HRR_INT__f_p_n_s = hrrwork + 187770;
114 double * const HRR_INT__f_p_n_p = hrrwork + 189750;
115 double * const HRR_INT__f_p_n_d = hrrwork + 195690;
116 double * const HRR_INT__f_p_o_s = hrrwork + 207570;
117 double * const HRR_INT__f_p_o_p = hrrwork + 209910;
118 double * const HRR_INT__f_p_q_s = hrrwork + 216930;
119
120
121 // Create constants
122 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
123 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
124 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
125 const SIMINT_DBLTYPE const_12 = SIMINT_DBLSET1(12);
126 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
127 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
128 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
129 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
130 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
131 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
132 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
133 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
134 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
135
136
137 ////////////////////////////////////////
138 // Loop over shells and primitives
139 ////////////////////////////////////////
140
141 real_abcd = 0;
142 istart = 0;
143 for(ab = 0; ab < P.nshell12_clip; ++ab)
144 {
145 const int iend = istart + P.nprim12[ab];
146
147 cd = 0;
148 jstart = 0;
149
150 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
151 {
152 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
153 int jend = jstart;
154 for(i = 0; i < nshellbatch; i++)
155 jend += Q.nprim12[cd+i];
156
157 // Clear the beginning of the workspace (where we are accumulating integrals)
158 memset(work, 0, SIMINT_NSHELL_SIMD * 9975 * sizeof(double));
159 abcd = 0;
160
161
162 for(i = istart; i < iend; ++i)
163 {
164 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
165
166 if(check_screen)
167 {
168 // Skip this whole thing if always insignificant
169 if((P.screen[i] * Q.screen_max) < screen_tol)
170 continue;
171 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
172 }
173
174 icd = 0;
175 iprimcd = 0;
176 nprim_icd = Q.nprim12[cd];
177 double * restrict PRIM_PTR_INT__f_s_i_s = INT__f_s_i_s + abcd * 280;
178 double * restrict PRIM_PTR_INT__f_s_k_s = INT__f_s_k_s + abcd * 360;
179 double * restrict PRIM_PTR_INT__f_s_l_s = INT__f_s_l_s + abcd * 450;
180 double * restrict PRIM_PTR_INT__f_s_m_s = INT__f_s_m_s + abcd * 550;
181 double * restrict PRIM_PTR_INT__f_s_n_s = INT__f_s_n_s + abcd * 660;
182 double * restrict PRIM_PTR_INT__f_s_o_s = INT__f_s_o_s + abcd * 780;
183 double * restrict PRIM_PTR_INT__f_s_q_s = INT__f_s_q_s + abcd * 910;
184 double * restrict PRIM_PTR_INT__g_s_i_s = INT__g_s_i_s + abcd * 420;
185 double * restrict PRIM_PTR_INT__g_s_k_s = INT__g_s_k_s + abcd * 540;
186 double * restrict PRIM_PTR_INT__g_s_l_s = INT__g_s_l_s + abcd * 675;
187 double * restrict PRIM_PTR_INT__g_s_m_s = INT__g_s_m_s + abcd * 825;
188 double * restrict PRIM_PTR_INT__g_s_n_s = INT__g_s_n_s + abcd * 990;
189 double * restrict PRIM_PTR_INT__g_s_o_s = INT__g_s_o_s + abcd * 1170;
190 double * restrict PRIM_PTR_INT__g_s_q_s = INT__g_s_q_s + abcd * 1365;
191
192
193
194 // Load these one per loop over i
195 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
196 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
197 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
198
199 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
200
201 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
202 {
203 // calculate the shell offsets
204 // these are the offset from the shell pointed to by cd
205 // for each element
206 int shelloffsets[SIMINT_SIMD_LEN] = {0};
207 int lastoffset = 0;
208 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
209
210 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
211 {
212 // Handle if the first element of the vector is a new shell
213 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
214 {
215 nprim_icd += Q.nprim12[cd + (++icd)];
216 PRIM_PTR_INT__f_s_i_s += 280;
217 PRIM_PTR_INT__f_s_k_s += 360;
218 PRIM_PTR_INT__f_s_l_s += 450;
219 PRIM_PTR_INT__f_s_m_s += 550;
220 PRIM_PTR_INT__f_s_n_s += 660;
221 PRIM_PTR_INT__f_s_o_s += 780;
222 PRIM_PTR_INT__f_s_q_s += 910;
223 PRIM_PTR_INT__g_s_i_s += 420;
224 PRIM_PTR_INT__g_s_k_s += 540;
225 PRIM_PTR_INT__g_s_l_s += 675;
226 PRIM_PTR_INT__g_s_m_s += 825;
227 PRIM_PTR_INT__g_s_n_s += 990;
228 PRIM_PTR_INT__g_s_o_s += 1170;
229 PRIM_PTR_INT__g_s_q_s += 1365;
230 }
231 iprimcd++;
232 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
233 {
234 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
235 {
236 shelloffsets[n] = shelloffsets[n-1] + 1;
237 lastoffset++;
238 nprim_icd += Q.nprim12[cd + (++icd)];
239 }
240 else
241 shelloffsets[n] = shelloffsets[n-1];
242 iprimcd++;
243 }
244 }
245 else
246 iprimcd += SIMINT_SIMD_LEN;
247
248 // Do we have to compute this vector (or has it been screened out)?
249 // (not_screened != 0 means we have to do this vector)
250 if(check_screen)
251 {
252 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
253 if(vmax < screen_tol)
254 {
255 PRIM_PTR_INT__f_s_i_s += lastoffset*280;
256 PRIM_PTR_INT__f_s_k_s += lastoffset*360;
257 PRIM_PTR_INT__f_s_l_s += lastoffset*450;
258 PRIM_PTR_INT__f_s_m_s += lastoffset*550;
259 PRIM_PTR_INT__f_s_n_s += lastoffset*660;
260 PRIM_PTR_INT__f_s_o_s += lastoffset*780;
261 PRIM_PTR_INT__f_s_q_s += lastoffset*910;
262 PRIM_PTR_INT__g_s_i_s += lastoffset*420;
263 PRIM_PTR_INT__g_s_k_s += lastoffset*540;
264 PRIM_PTR_INT__g_s_l_s += lastoffset*675;
265 PRIM_PTR_INT__g_s_m_s += lastoffset*825;
266 PRIM_PTR_INT__g_s_n_s += lastoffset*990;
267 PRIM_PTR_INT__g_s_o_s += lastoffset*1170;
268 PRIM_PTR_INT__g_s_q_s += lastoffset*1365;
269 continue;
270 }
271 }
272
273 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
274 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
275 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
276 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
277
278
279 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
280 SIMINT_DBLTYPE PQ[3];
281 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
282 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
283 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
284 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
285 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
286 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
287
288 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
289 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
290 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
291 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
292 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
293 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
294 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
295
296 // NOTE: Minus sign!
297 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
298 SIMINT_DBLTYPE aop_PQ[3];
299 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
300 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
301 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
302
303 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
304 SIMINT_DBLTYPE aoq_PQ[3];
305 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
306 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
307 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
308 // Put a minus sign here so we don't have to in RR routines
309 a_over_q = SIMINT_NEG(a_over_q);
310
311
312 //////////////////////////////////////////////
313 // Fjt function section
314 // Maximum v value: 16
315 //////////////////////////////////////////////
316 // The parameter to the Fjt function
317 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
318
319
320 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
321
322
323 boys_F_split(PRIM_INT__s_s_s_s, F_x, 16);
324 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
325 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
326 for(n = 0; n <= 16; n++)
327 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
328
329 //////////////////////////////////////////////
330 // Primitive integrals: Vertical recurrance
331 //////////////////////////////////////////////
332
333 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
334 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
335 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
336 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
337 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
338 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
339 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
340 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
341 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
342 const SIMINT_DBLTYPE vrr_const_7_over_2q = SIMINT_MUL(const_7, one_over_2q);
343 const SIMINT_DBLTYPE vrr_const_8_over_2q = SIMINT_MUL(const_8, one_over_2q);
344 const SIMINT_DBLTYPE vrr_const_9_over_2q = SIMINT_MUL(const_9, one_over_2q);
345 const SIMINT_DBLTYPE vrr_const_10_over_2q = SIMINT_MUL(const_10, one_over_2q);
346 const SIMINT_DBLTYPE vrr_const_11_over_2q = SIMINT_MUL(const_11, one_over_2q);
347 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
348 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
349 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
350 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
351 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
352 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
353 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
354 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
355 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
356 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
357 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
358 const SIMINT_DBLTYPE vrr_const_12_over_2pq = SIMINT_MUL(const_12, one_over_2pq);
359
360
361
362 // Forming PRIM_INT__s_s_p_s[16 * 3];
363 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
364 {
365
366 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
367 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]);
368
369 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
370 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]);
371
372 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
373 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]);
374
375 }
376
377
378
379 // Forming PRIM_INT__s_s_d_s[15 * 6];
380 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
381 {
382
383 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
384 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 0]);
385 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__s_s_d_s[n * 6 + 0]);
386
387 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
388 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 1]);
389
390 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
391 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 2]);
392
393 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
394 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__s_s_d_s[n * 6 + 3]);
395 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__s_s_d_s[n * 6 + 3]);
396
397 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
398 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__s_s_d_s[n * 6 + 4]);
399
400 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
401 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__s_s_d_s[n * 6 + 5]);
402 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__s_s_d_s[n * 6 + 5]);
403
404 }
405
406
407
408 // Forming PRIM_INT__s_s_f_s[14 * 10];
409 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
410 {
411
412 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
413 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__s_s_f_s[n * 10 + 0]);
414 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_FMADD( vrr_const_2_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_p_s[n * 3 + 0]), PRIM_INT__s_s_f_s[n * 10 + 0]);
415
416 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
417 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__s_s_f_s[n * 10 + 1]);
418
419 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
420 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__s_s_f_s[n * 10 + 2]);
421
422 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
423 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__s_s_f_s[n * 10 + 3]);
424
425 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
426 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__s_s_f_s[n * 10 + 4]);
427
428 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
429 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 5]);
430
431 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
432 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__s_s_f_s[n * 10 + 6]);
433 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_FMADD( vrr_const_2_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__s_s_p_s[n * 3 + 1]), PRIM_INT__s_s_f_s[n * 10 + 6]);
434
435 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
436 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__s_s_f_s[n * 10 + 7]);
437
438 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
439 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 8]);
440
441 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
442 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 9]);
443 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_FMADD( vrr_const_2_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__s_s_p_s[n * 3 + 2]), PRIM_INT__s_s_f_s[n * 10 + 9]);
444
445 }
446
447
448 VRR_K_s_s_g_s(
449 PRIM_INT__s_s_g_s,
450 PRIM_INT__s_s_f_s,
451 PRIM_INT__s_s_d_s,
452 Q_PA,
453 a_over_q,
454 aoq_PQ,
455 one_over_2q,
456 13);
457
458
459 VRR_K_s_s_h_s(
460 PRIM_INT__s_s_h_s,
461 PRIM_INT__s_s_g_s,
462 PRIM_INT__s_s_f_s,
463 Q_PA,
464 a_over_q,
465 aoq_PQ,
466 one_over_2q,
467 12);
468
469
470 ostei_general_vrr1_K(6, 11,
471 one_over_2q, a_over_q, aoq_PQ, Q_PA,
472 PRIM_INT__s_s_h_s, PRIM_INT__s_s_g_s, PRIM_INT__s_s_i_s);
473
474
475 ostei_general_vrr_I(1, 0, 6, 0, 4,
476 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
477 PRIM_INT__s_s_i_s, NULL, NULL, PRIM_INT__s_s_h_s, NULL, PRIM_INT__p_s_i_s);
478
479
480 ostei_general_vrr_I(1, 0, 5, 0, 4,
481 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
482 PRIM_INT__s_s_h_s, NULL, NULL, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_h_s);
483
484
485 ostei_general_vrr_I(2, 0, 6, 0, 3,
486 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
487 PRIM_INT__p_s_i_s, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_h_s, NULL, PRIM_INT__d_s_i_s);
488
489
490 VRR_I_p_s_g_s(
491 PRIM_INT__p_s_g_s,
492 PRIM_INT__s_s_g_s,
493 PRIM_INT__s_s_f_s,
494 P_PA,
495 aop_PQ,
496 one_over_2pq,
497 4);
498
499
500 ostei_general_vrr_I(2, 0, 5, 0, 3,
501 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
502 PRIM_INT__p_s_h_s, PRIM_INT__s_s_h_s, NULL, PRIM_INT__p_s_g_s, NULL, PRIM_INT__d_s_h_s);
503
504
505 ostei_general_vrr_I(3, 0, 6, 0, 2,
506 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
507 PRIM_INT__d_s_i_s, PRIM_INT__p_s_i_s, NULL, PRIM_INT__d_s_h_s, NULL, PRIM_INT__f_s_i_s);
508
509
510 ostei_general_vrr1_K(7, 10,
511 one_over_2q, a_over_q, aoq_PQ, Q_PA,
512 PRIM_INT__s_s_i_s, PRIM_INT__s_s_h_s, PRIM_INT__s_s_k_s);
513
514
515 ostei_general_vrr_I(1, 0, 7, 0, 4,
516 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
517 PRIM_INT__s_s_k_s, NULL, NULL, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_k_s);
518
519
520 ostei_general_vrr_I(2, 0, 7, 0, 3,
521 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
522 PRIM_INT__p_s_k_s, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_i_s, NULL, PRIM_INT__d_s_k_s);
523
524
525 ostei_general_vrr_I(3, 0, 7, 0, 2,
526 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
527 PRIM_INT__d_s_k_s, PRIM_INT__p_s_k_s, NULL, PRIM_INT__d_s_i_s, NULL, PRIM_INT__f_s_k_s);
528
529
530 VRR_I_p_s_f_s(
531 PRIM_INT__p_s_f_s,
532 PRIM_INT__s_s_f_s,
533 PRIM_INT__s_s_d_s,
534 P_PA,
535 aop_PQ,
536 one_over_2pq,
537 4);
538
539
540 ostei_general_vrr_I(2, 0, 4, 0, 3,
541 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
542 PRIM_INT__p_s_g_s, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_f_s, NULL, PRIM_INT__d_s_g_s);
543
544
545 ostei_general_vrr_I(3, 0, 5, 0, 2,
546 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
547 PRIM_INT__d_s_h_s, PRIM_INT__p_s_h_s, NULL, PRIM_INT__d_s_g_s, NULL, PRIM_INT__f_s_h_s);
548
549
550 ostei_general_vrr_I(4, 0, 6, 0, 1,
551 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
552 PRIM_INT__f_s_i_s, PRIM_INT__d_s_i_s, NULL, PRIM_INT__f_s_h_s, NULL, PRIM_INT__g_s_i_s);
553
554
555 ostei_general_vrr1_K(8, 9,
556 one_over_2q, a_over_q, aoq_PQ, Q_PA,
557 PRIM_INT__s_s_k_s, PRIM_INT__s_s_i_s, PRIM_INT__s_s_l_s);
558
559
560 ostei_general_vrr_I(1, 0, 8, 0, 4,
561 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
562 PRIM_INT__s_s_l_s, NULL, NULL, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_l_s);
563
564
565 ostei_general_vrr_I(2, 0, 8, 0, 3,
566 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
567 PRIM_INT__p_s_l_s, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_k_s, NULL, PRIM_INT__d_s_l_s);
568
569
570 ostei_general_vrr_I(3, 0, 8, 0, 2,
571 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
572 PRIM_INT__d_s_l_s, PRIM_INT__p_s_l_s, NULL, PRIM_INT__d_s_k_s, NULL, PRIM_INT__f_s_l_s);
573
574
575 ostei_general_vrr_I(4, 0, 7, 0, 1,
576 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
577 PRIM_INT__f_s_k_s, PRIM_INT__d_s_k_s, NULL, PRIM_INT__f_s_i_s, NULL, PRIM_INT__g_s_k_s);
578
579
580 ostei_general_vrr1_K(9, 8,
581 one_over_2q, a_over_q, aoq_PQ, Q_PA,
582 PRIM_INT__s_s_l_s, PRIM_INT__s_s_k_s, PRIM_INT__s_s_m_s);
583
584
585 ostei_general_vrr_I(1, 0, 9, 0, 4,
586 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
587 PRIM_INT__s_s_m_s, NULL, NULL, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_m_s);
588
589
590 ostei_general_vrr_I(2, 0, 9, 0, 3,
591 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
592 PRIM_INT__p_s_m_s, PRIM_INT__s_s_m_s, NULL, PRIM_INT__p_s_l_s, NULL, PRIM_INT__d_s_m_s);
593
594
595 ostei_general_vrr_I(3, 0, 9, 0, 2,
596 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
597 PRIM_INT__d_s_m_s, PRIM_INT__p_s_m_s, NULL, PRIM_INT__d_s_l_s, NULL, PRIM_INT__f_s_m_s);
598
599
600 ostei_general_vrr_I(4, 0, 8, 0, 1,
601 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
602 PRIM_INT__f_s_l_s, PRIM_INT__d_s_l_s, NULL, PRIM_INT__f_s_k_s, NULL, PRIM_INT__g_s_l_s);
603
604
605 ostei_general_vrr1_K(10, 7,
606 one_over_2q, a_over_q, aoq_PQ, Q_PA,
607 PRIM_INT__s_s_m_s, PRIM_INT__s_s_l_s, PRIM_INT__s_s_n_s);
608
609
610 ostei_general_vrr_I(1, 0, 10, 0, 4,
611 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
612 PRIM_INT__s_s_n_s, NULL, NULL, PRIM_INT__s_s_m_s, NULL, PRIM_INT__p_s_n_s);
613
614
615 ostei_general_vrr_I(2, 0, 10, 0, 3,
616 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
617 PRIM_INT__p_s_n_s, PRIM_INT__s_s_n_s, NULL, PRIM_INT__p_s_m_s, NULL, PRIM_INT__d_s_n_s);
618
619
620 ostei_general_vrr_I(3, 0, 10, 0, 2,
621 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
622 PRIM_INT__d_s_n_s, PRIM_INT__p_s_n_s, NULL, PRIM_INT__d_s_m_s, NULL, PRIM_INT__f_s_n_s);
623
624
625 ostei_general_vrr_I(4, 0, 9, 0, 1,
626 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
627 PRIM_INT__f_s_m_s, PRIM_INT__d_s_m_s, NULL, PRIM_INT__f_s_l_s, NULL, PRIM_INT__g_s_m_s);
628
629
630 ostei_general_vrr1_K(11, 6,
631 one_over_2q, a_over_q, aoq_PQ, Q_PA,
632 PRIM_INT__s_s_n_s, PRIM_INT__s_s_m_s, PRIM_INT__s_s_o_s);
633
634
635 ostei_general_vrr_I(1, 0, 11, 0, 4,
636 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
637 PRIM_INT__s_s_o_s, NULL, NULL, PRIM_INT__s_s_n_s, NULL, PRIM_INT__p_s_o_s);
638
639
640 ostei_general_vrr_I(2, 0, 11, 0, 3,
641 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
642 PRIM_INT__p_s_o_s, PRIM_INT__s_s_o_s, NULL, PRIM_INT__p_s_n_s, NULL, PRIM_INT__d_s_o_s);
643
644
645 ostei_general_vrr_I(3, 0, 11, 0, 2,
646 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
647 PRIM_INT__d_s_o_s, PRIM_INT__p_s_o_s, NULL, PRIM_INT__d_s_n_s, NULL, PRIM_INT__f_s_o_s);
648
649
650 ostei_general_vrr_I(4, 0, 10, 0, 1,
651 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
652 PRIM_INT__f_s_n_s, PRIM_INT__d_s_n_s, NULL, PRIM_INT__f_s_m_s, NULL, PRIM_INT__g_s_n_s);
653
654
655 ostei_general_vrr1_K(12, 5,
656 one_over_2q, a_over_q, aoq_PQ, Q_PA,
657 PRIM_INT__s_s_o_s, PRIM_INT__s_s_n_s, PRIM_INT__s_s_q_s);
658
659
660 ostei_general_vrr_I(1, 0, 12, 0, 4,
661 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
662 PRIM_INT__s_s_q_s, NULL, NULL, PRIM_INT__s_s_o_s, NULL, PRIM_INT__p_s_q_s);
663
664
665 ostei_general_vrr_I(2, 0, 12, 0, 3,
666 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
667 PRIM_INT__p_s_q_s, PRIM_INT__s_s_q_s, NULL, PRIM_INT__p_s_o_s, NULL, PRIM_INT__d_s_q_s);
668
669
670 ostei_general_vrr_I(3, 0, 12, 0, 2,
671 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
672 PRIM_INT__d_s_q_s, PRIM_INT__p_s_q_s, NULL, PRIM_INT__d_s_o_s, NULL, PRIM_INT__f_s_q_s);
673
674
675 ostei_general_vrr_I(4, 0, 11, 0, 1,
676 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
677 PRIM_INT__f_s_o_s, PRIM_INT__d_s_o_s, NULL, PRIM_INT__f_s_n_s, NULL, PRIM_INT__g_s_o_s);
678
679
680 ostei_general_vrr_I(4, 0, 12, 0, 1,
681 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
682 PRIM_INT__f_s_q_s, PRIM_INT__d_s_q_s, NULL, PRIM_INT__f_s_o_s, NULL, PRIM_INT__g_s_q_s);
683
684
685
686
687 ////////////////////////////////////
688 // Accumulate contracted integrals
689 ////////////////////////////////////
690 if(lastoffset == 0)
691 {
692 contract_all(280, PRIM_INT__f_s_i_s, PRIM_PTR_INT__f_s_i_s);
693 contract_all(360, PRIM_INT__f_s_k_s, PRIM_PTR_INT__f_s_k_s);
694 contract_all(450, PRIM_INT__f_s_l_s, PRIM_PTR_INT__f_s_l_s);
695 contract_all(550, PRIM_INT__f_s_m_s, PRIM_PTR_INT__f_s_m_s);
696 contract_all(660, PRIM_INT__f_s_n_s, PRIM_PTR_INT__f_s_n_s);
697 contract_all(780, PRIM_INT__f_s_o_s, PRIM_PTR_INT__f_s_o_s);
698 contract_all(910, PRIM_INT__f_s_q_s, PRIM_PTR_INT__f_s_q_s);
699 contract_all(420, PRIM_INT__g_s_i_s, PRIM_PTR_INT__g_s_i_s);
700 contract_all(540, PRIM_INT__g_s_k_s, PRIM_PTR_INT__g_s_k_s);
701 contract_all(675, PRIM_INT__g_s_l_s, PRIM_PTR_INT__g_s_l_s);
702 contract_all(825, PRIM_INT__g_s_m_s, PRIM_PTR_INT__g_s_m_s);
703 contract_all(990, PRIM_INT__g_s_n_s, PRIM_PTR_INT__g_s_n_s);
704 contract_all(1170, PRIM_INT__g_s_o_s, PRIM_PTR_INT__g_s_o_s);
705 contract_all(1365, PRIM_INT__g_s_q_s, PRIM_PTR_INT__g_s_q_s);
706 }
707 else
708 {
709 contract(280, shelloffsets, PRIM_INT__f_s_i_s, PRIM_PTR_INT__f_s_i_s);
710 contract(360, shelloffsets, PRIM_INT__f_s_k_s, PRIM_PTR_INT__f_s_k_s);
711 contract(450, shelloffsets, PRIM_INT__f_s_l_s, PRIM_PTR_INT__f_s_l_s);
712 contract(550, shelloffsets, PRIM_INT__f_s_m_s, PRIM_PTR_INT__f_s_m_s);
713 contract(660, shelloffsets, PRIM_INT__f_s_n_s, PRIM_PTR_INT__f_s_n_s);
714 contract(780, shelloffsets, PRIM_INT__f_s_o_s, PRIM_PTR_INT__f_s_o_s);
715 contract(910, shelloffsets, PRIM_INT__f_s_q_s, PRIM_PTR_INT__f_s_q_s);
716 contract(420, shelloffsets, PRIM_INT__g_s_i_s, PRIM_PTR_INT__g_s_i_s);
717 contract(540, shelloffsets, PRIM_INT__g_s_k_s, PRIM_PTR_INT__g_s_k_s);
718 contract(675, shelloffsets, PRIM_INT__g_s_l_s, PRIM_PTR_INT__g_s_l_s);
719 contract(825, shelloffsets, PRIM_INT__g_s_m_s, PRIM_PTR_INT__g_s_m_s);
720 contract(990, shelloffsets, PRIM_INT__g_s_n_s, PRIM_PTR_INT__g_s_n_s);
721 contract(1170, shelloffsets, PRIM_INT__g_s_o_s, PRIM_PTR_INT__g_s_o_s);
722 contract(1365, shelloffsets, PRIM_INT__g_s_q_s, PRIM_PTR_INT__g_s_q_s);
723 PRIM_PTR_INT__f_s_i_s += lastoffset*280;
724 PRIM_PTR_INT__f_s_k_s += lastoffset*360;
725 PRIM_PTR_INT__f_s_l_s += lastoffset*450;
726 PRIM_PTR_INT__f_s_m_s += lastoffset*550;
727 PRIM_PTR_INT__f_s_n_s += lastoffset*660;
728 PRIM_PTR_INT__f_s_o_s += lastoffset*780;
729 PRIM_PTR_INT__f_s_q_s += lastoffset*910;
730 PRIM_PTR_INT__g_s_i_s += lastoffset*420;
731 PRIM_PTR_INT__g_s_k_s += lastoffset*540;
732 PRIM_PTR_INT__g_s_l_s += lastoffset*675;
733 PRIM_PTR_INT__g_s_m_s += lastoffset*825;
734 PRIM_PTR_INT__g_s_n_s += lastoffset*990;
735 PRIM_PTR_INT__g_s_o_s += lastoffset*1170;
736 PRIM_PTR_INT__g_s_q_s += lastoffset*1365;
737 }
738
739 } // close loop over j
740 } // close loop over i
741
742 //Advance to the next batch
743 jstart = SIMINT_SIMD_ROUND(jend);
744
745 //////////////////////////////////////////////
746 // Contracted integrals: Horizontal recurrance
747 //////////////////////////////////////////////
748
749
750 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
751
752
753 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
754 {
755 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
756
757 // set up HRR pointers
758 double const * restrict HRR_INT__f_s_i_s = INT__f_s_i_s + abcd * 280;
759 double const * restrict HRR_INT__f_s_k_s = INT__f_s_k_s + abcd * 360;
760 double const * restrict HRR_INT__f_s_l_s = INT__f_s_l_s + abcd * 450;
761 double const * restrict HRR_INT__f_s_m_s = INT__f_s_m_s + abcd * 550;
762 double const * restrict HRR_INT__f_s_n_s = INT__f_s_n_s + abcd * 660;
763 double const * restrict HRR_INT__f_s_o_s = INT__f_s_o_s + abcd * 780;
764 double const * restrict HRR_INT__f_s_q_s = INT__f_s_q_s + abcd * 910;
765 double const * restrict HRR_INT__g_s_i_s = INT__g_s_i_s + abcd * 420;
766 double const * restrict HRR_INT__g_s_k_s = INT__g_s_k_s + abcd * 540;
767 double const * restrict HRR_INT__g_s_l_s = INT__g_s_l_s + abcd * 675;
768 double const * restrict HRR_INT__g_s_m_s = INT__g_s_m_s + abcd * 825;
769 double const * restrict HRR_INT__g_s_n_s = INT__g_s_n_s + abcd * 990;
770 double const * restrict HRR_INT__g_s_o_s = INT__g_s_o_s + abcd * 1170;
771 double const * restrict HRR_INT__g_s_q_s = INT__g_s_q_s + abcd * 1365;
772 double * restrict HRR_INT__f_p_i_i = INT__f_p_i_i + real_abcd * 23520;
773
774 // form INT__f_p_i_s
775 HRR_J_f_p(
776 HRR_INT__f_p_i_s,
777 HRR_INT__f_s_i_s,
778 HRR_INT__g_s_i_s,
779 hAB, 28);
780
781 // form INT__f_p_k_s
782 HRR_J_f_p(
783 HRR_INT__f_p_k_s,
784 HRR_INT__f_s_k_s,
785 HRR_INT__g_s_k_s,
786 hAB, 36);
787
788 // form INT__f_p_l_s
789 HRR_J_f_p(
790 HRR_INT__f_p_l_s,
791 HRR_INT__f_s_l_s,
792 HRR_INT__g_s_l_s,
793 hAB, 45);
794
795 // form INT__f_p_m_s
796 HRR_J_f_p(
797 HRR_INT__f_p_m_s,
798 HRR_INT__f_s_m_s,
799 HRR_INT__g_s_m_s,
800 hAB, 55);
801
802 // form INT__f_p_n_s
803 HRR_J_f_p(
804 HRR_INT__f_p_n_s,
805 HRR_INT__f_s_n_s,
806 HRR_INT__g_s_n_s,
807 hAB, 66);
808
809 // form INT__f_p_o_s
810 HRR_J_f_p(
811 HRR_INT__f_p_o_s,
812 HRR_INT__f_s_o_s,
813 HRR_INT__g_s_o_s,
814 hAB, 78);
815
816 // form INT__f_p_q_s
817 HRR_J_f_p(
818 HRR_INT__f_p_q_s,
819 HRR_INT__f_s_q_s,
820 HRR_INT__g_s_q_s,
821 hAB, 91);
822
823 // form INT__f_p_i_p
824 ostei_general_hrr_L(3, 1, 6, 1, hCD, HRR_INT__f_p_k_s, HRR_INT__f_p_i_s, HRR_INT__f_p_i_p);
825
826 // form INT__f_p_k_p
827 ostei_general_hrr_L(3, 1, 7, 1, hCD, HRR_INT__f_p_l_s, HRR_INT__f_p_k_s, HRR_INT__f_p_k_p);
828
829 // form INT__f_p_l_p
830 ostei_general_hrr_L(3, 1, 8, 1, hCD, HRR_INT__f_p_m_s, HRR_INT__f_p_l_s, HRR_INT__f_p_l_p);
831
832 // form INT__f_p_m_p
833 ostei_general_hrr_L(3, 1, 9, 1, hCD, HRR_INT__f_p_n_s, HRR_INT__f_p_m_s, HRR_INT__f_p_m_p);
834
835 // form INT__f_p_n_p
836 ostei_general_hrr_L(3, 1, 10, 1, hCD, HRR_INT__f_p_o_s, HRR_INT__f_p_n_s, HRR_INT__f_p_n_p);
837
838 // form INT__f_p_o_p
839 ostei_general_hrr_L(3, 1, 11, 1, hCD, HRR_INT__f_p_q_s, HRR_INT__f_p_o_s, HRR_INT__f_p_o_p);
840
841 // form INT__f_p_i_d
842 ostei_general_hrr_L(3, 1, 6, 2, hCD, HRR_INT__f_p_k_p, HRR_INT__f_p_i_p, HRR_INT__f_p_i_d);
843
844 // form INT__f_p_k_d
845 ostei_general_hrr_L(3, 1, 7, 2, hCD, HRR_INT__f_p_l_p, HRR_INT__f_p_k_p, HRR_INT__f_p_k_d);
846
847 // form INT__f_p_l_d
848 ostei_general_hrr_L(3, 1, 8, 2, hCD, HRR_INT__f_p_m_p, HRR_INT__f_p_l_p, HRR_INT__f_p_l_d);
849
850 // form INT__f_p_m_d
851 ostei_general_hrr_L(3, 1, 9, 2, hCD, HRR_INT__f_p_n_p, HRR_INT__f_p_m_p, HRR_INT__f_p_m_d);
852
853 // form INT__f_p_n_d
854 ostei_general_hrr_L(3, 1, 10, 2, hCD, HRR_INT__f_p_o_p, HRR_INT__f_p_n_p, HRR_INT__f_p_n_d);
855
856 // form INT__f_p_i_f
857 ostei_general_hrr_L(3, 1, 6, 3, hCD, HRR_INT__f_p_k_d, HRR_INT__f_p_i_d, HRR_INT__f_p_i_f);
858
859 // form INT__f_p_k_f
860 ostei_general_hrr_L(3, 1, 7, 3, hCD, HRR_INT__f_p_l_d, HRR_INT__f_p_k_d, HRR_INT__f_p_k_f);
861
862 // form INT__f_p_l_f
863 ostei_general_hrr_L(3, 1, 8, 3, hCD, HRR_INT__f_p_m_d, HRR_INT__f_p_l_d, HRR_INT__f_p_l_f);
864
865 // form INT__f_p_m_f
866 ostei_general_hrr_L(3, 1, 9, 3, hCD, HRR_INT__f_p_n_d, HRR_INT__f_p_m_d, HRR_INT__f_p_m_f);
867
868 // form INT__f_p_i_g
869 ostei_general_hrr_L(3, 1, 6, 4, hCD, HRR_INT__f_p_k_f, HRR_INT__f_p_i_f, HRR_INT__f_p_i_g);
870
871 // form INT__f_p_k_g
872 ostei_general_hrr_L(3, 1, 7, 4, hCD, HRR_INT__f_p_l_f, HRR_INT__f_p_k_f, HRR_INT__f_p_k_g);
873
874 // form INT__f_p_l_g
875 ostei_general_hrr_L(3, 1, 8, 4, hCD, HRR_INT__f_p_m_f, HRR_INT__f_p_l_f, HRR_INT__f_p_l_g);
876
877 // form INT__f_p_i_h
878 ostei_general_hrr_L(3, 1, 6, 5, hCD, HRR_INT__f_p_k_g, HRR_INT__f_p_i_g, HRR_INT__f_p_i_h);
879
880 // form INT__f_p_k_h
881 ostei_general_hrr_L(3, 1, 7, 5, hCD, HRR_INT__f_p_l_g, HRR_INT__f_p_k_g, HRR_INT__f_p_k_h);
882
883 // form INT__f_p_i_i
884 ostei_general_hrr_L(3, 1, 6, 6, hCD, HRR_INT__f_p_k_h, HRR_INT__f_p_i_h, HRR_INT__f_p_i_i);
885
886
887 } // close HRR loop
888
889
890 } // close loop cdbatch
891
892 istart = iend;
893 } // close loop over ab
894
895 return P.nshell12_clip * Q.nshell12_clip;
896 }
897
ostei_p_f_i_i(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__p_f_i_i)898 int ostei_p_f_i_i(struct simint_multi_shellpair const P,
899 struct simint_multi_shellpair const Q,
900 double screen_tol,
901 double * const restrict work,
902 double * const restrict INT__p_f_i_i)
903 {
904 double P_AB[3*P.nshell12];
905 struct simint_multi_shellpair P_tmp = P;
906 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
907 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
908 P_tmp.AB_x = P_AB;
909 P_tmp.AB_y = P_AB + P.nshell12;
910 P_tmp.AB_z = P_AB + 2*P.nshell12;
911
912 for(int i = 0; i < P.nshell12; i++)
913 {
914 P_tmp.AB_x[i] = -P.AB_x[i];
915 P_tmp.AB_y[i] = -P.AB_y[i];
916 P_tmp.AB_z[i] = -P.AB_z[i];
917 }
918
919 int ret = ostei_f_p_i_i(P_tmp, Q, screen_tol, work, INT__p_f_i_i);
920 double buffer[23520] SIMINT_ALIGN_ARRAY_DBL;
921
922 for(int q = 0; q < ret; q++)
923 {
924 int idx = 0;
925 for(int a = 0; a < 3; ++a)
926 for(int b = 0; b < 10; ++b)
927 for(int c = 0; c < 28; ++c)
928 for(int d = 0; d < 28; ++d)
929 buffer[idx++] = INT__p_f_i_i[q*23520+b*2352+a*784+c*28+d];
930
931 memcpy(INT__p_f_i_i+q*23520, buffer, 23520*sizeof(double));
932 }
933
934 return ret;
935 }
936
937