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_f_h_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__f_f_h_s)8 int ostei_f_f_h_s(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_f_h_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__f_f_h_s);
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
27 // partition workspace
28 double * const INT__f_s_h_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__g_s_h_s = work + (SIMINT_NSHELL_SIMD * 210);
30 double * const INT__h_s_h_s = work + (SIMINT_NSHELL_SIMD * 525);
31 double * const INT__i_s_h_s = work + (SIMINT_NSHELL_SIMD * 966);
32 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*1554);
33 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 12;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 27;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 51;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_p_s = primwork + 84;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 129;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_f_s = primwork + 201;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 291;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 351;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 441;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 585;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_g_s = primwork + 765;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 945;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 1035;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 1185;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 1425;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_g_s = primwork + 1725;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_h_s = primwork + 2025;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 2235;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 2355;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 2580;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 2940;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_g_s = primwork + 3390;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_h_s = primwork + 3840;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 4155;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 4302;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 4617;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 5121;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_g_s = primwork + 5751;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_h_s = primwork + 6381;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 6822;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 6990;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 7410;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 8082;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_g_s = primwork + 8922;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_h_s = primwork + 9762;
69 double * const hrrwork = (double *)(primwork + 10350);
70 double * const HRR_INT__f_p_h_s = hrrwork + 0;
71 double * const HRR_INT__f_d_h_s = hrrwork + 630;
72 double * const HRR_INT__g_p_h_s = hrrwork + 1890;
73 double * const HRR_INT__g_d_h_s = hrrwork + 2835;
74 double * const HRR_INT__h_p_h_s = hrrwork + 4725;
75
76
77 // Create constants
78 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
79 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
80 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
81 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
82 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
83 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
84 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
85
86
87 ////////////////////////////////////////
88 // Loop over shells and primitives
89 ////////////////////////////////////////
90
91 real_abcd = 0;
92 istart = 0;
93 for(ab = 0; ab < P.nshell12_clip; ++ab)
94 {
95 const int iend = istart + P.nprim12[ab];
96
97 cd = 0;
98 jstart = 0;
99
100 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
101 {
102 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
103 int jend = jstart;
104 for(i = 0; i < nshellbatch; i++)
105 jend += Q.nprim12[cd+i];
106
107 // Clear the beginning of the workspace (where we are accumulating integrals)
108 memset(work, 0, SIMINT_NSHELL_SIMD * 1554 * sizeof(double));
109 abcd = 0;
110
111
112 for(i = istart; i < iend; ++i)
113 {
114 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
115
116 if(check_screen)
117 {
118 // Skip this whole thing if always insignificant
119 if((P.screen[i] * Q.screen_max) < screen_tol)
120 continue;
121 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
122 }
123
124 icd = 0;
125 iprimcd = 0;
126 nprim_icd = Q.nprim12[cd];
127 double * restrict PRIM_PTR_INT__f_s_h_s = INT__f_s_h_s + abcd * 210;
128 double * restrict PRIM_PTR_INT__g_s_h_s = INT__g_s_h_s + abcd * 315;
129 double * restrict PRIM_PTR_INT__h_s_h_s = INT__h_s_h_s + abcd * 441;
130 double * restrict PRIM_PTR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
131
132
133
134 // Load these one per loop over i
135 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
136 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
137 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
138
139 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
140
141 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
142 {
143 // calculate the shell offsets
144 // these are the offset from the shell pointed to by cd
145 // for each element
146 int shelloffsets[SIMINT_SIMD_LEN] = {0};
147 int lastoffset = 0;
148 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
149
150 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
151 {
152 // Handle if the first element of the vector is a new shell
153 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
154 {
155 nprim_icd += Q.nprim12[cd + (++icd)];
156 PRIM_PTR_INT__f_s_h_s += 210;
157 PRIM_PTR_INT__g_s_h_s += 315;
158 PRIM_PTR_INT__h_s_h_s += 441;
159 PRIM_PTR_INT__i_s_h_s += 588;
160 }
161 iprimcd++;
162 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
163 {
164 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
165 {
166 shelloffsets[n] = shelloffsets[n-1] + 1;
167 lastoffset++;
168 nprim_icd += Q.nprim12[cd + (++icd)];
169 }
170 else
171 shelloffsets[n] = shelloffsets[n-1];
172 iprimcd++;
173 }
174 }
175 else
176 iprimcd += SIMINT_SIMD_LEN;
177
178 // Do we have to compute this vector (or has it been screened out)?
179 // (not_screened != 0 means we have to do this vector)
180 if(check_screen)
181 {
182 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
183 if(vmax < screen_tol)
184 {
185 PRIM_PTR_INT__f_s_h_s += lastoffset*210;
186 PRIM_PTR_INT__g_s_h_s += lastoffset*315;
187 PRIM_PTR_INT__h_s_h_s += lastoffset*441;
188 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
189 continue;
190 }
191 }
192
193 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
194 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
195 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
196 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
197
198
199 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
200 SIMINT_DBLTYPE PQ[3];
201 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
202 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
203 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
204 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
205 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
206 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
207
208 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
209 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
210 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
211 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
212 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
213 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
214 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
215
216 // NOTE: Minus sign!
217 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
218 SIMINT_DBLTYPE aop_PQ[3];
219 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
220 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
221 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
222
223 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
224 SIMINT_DBLTYPE aoq_PQ[3];
225 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
226 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
227 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
228 // Put a minus sign here so we don't have to in RR routines
229 a_over_q = SIMINT_NEG(a_over_q);
230
231
232 //////////////////////////////////////////////
233 // Fjt function section
234 // Maximum v value: 11
235 //////////////////////////////////////////////
236 // The parameter to the Fjt function
237 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
238
239
240 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
241
242
243 boys_F_split(PRIM_INT__s_s_s_s, F_x, 11);
244 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
245 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
246 for(n = 0; n <= 11; n++)
247 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
248
249 //////////////////////////////////////////////
250 // Primitive integrals: Vertical recurrance
251 //////////////////////////////////////////////
252
253 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
254 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
255 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
256 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
257 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
258 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
259 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
260 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
261 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
262 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
263 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
264 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
265 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
266 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
267 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
268
269
270
271 // Forming PRIM_INT__p_s_s_s[11 * 3];
272 for(n = 0; n < 11; ++n) // loop over orders of auxiliary function
273 {
274
275 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
276 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]);
277
278 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
279 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]);
280
281 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
282 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]);
283
284 }
285
286
287
288 // Forming PRIM_INT__d_s_s_s[10 * 6];
289 for(n = 0; n < 10; ++n) // loop over orders of auxiliary function
290 {
291
292 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
293 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]);
294 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]);
295
296 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
297 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]);
298
299 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
300 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]);
301
302 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
303 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]);
304 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]);
305
306 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
307 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]);
308
309 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
310 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]);
311 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]);
312
313 }
314
315
316
317 // Forming PRIM_INT__f_s_s_s[9 * 10];
318 for(n = 0; n < 9; ++n) // loop over orders of auxiliary function
319 {
320
321 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
322 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]);
323 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]);
324
325 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
326 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]);
327
328 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
329 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]);
330
331 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
332 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]);
333
334 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
335 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]);
336
337 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
338 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]);
339
340 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
341 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]);
342 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]);
343
344 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
345 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]);
346
347 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
348 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]);
349
350 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
351 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]);
352 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]);
353
354 }
355
356
357 VRR_K_f_s_p_s(
358 PRIM_INT__f_s_p_s,
359 PRIM_INT__f_s_s_s,
360 PRIM_INT__d_s_s_s,
361 Q_PA,
362 aoq_PQ,
363 one_over_2pq,
364 5);
365
366
367
368 // Forming PRIM_INT__d_s_p_s[5 * 18];
369 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
370 {
371
372 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
373 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]);
374 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]);
375
376 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
377 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]);
378
379 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
380 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]);
381
382 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
383 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]);
384 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]);
385
386 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
387 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]);
388 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]);
389
390 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
391 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]);
392
393 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
394 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]);
395 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]);
396
397 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
398 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]);
399
400 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
401 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]);
402 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]);
403
404 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
405 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]);
406
407 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
408 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]);
409 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]);
410
411 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
412 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]);
413
414 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
415 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]);
416
417 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
418 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]);
419 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]);
420
421 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
422 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]);
423 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]);
424
425 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
426 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]);
427
428 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
429 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]);
430
431 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
432 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]);
433 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]);
434
435 }
436
437
438 VRR_K_f_s_d_s(
439 PRIM_INT__f_s_d_s,
440 PRIM_INT__f_s_p_s,
441 PRIM_INT__f_s_s_s,
442 PRIM_INT__d_s_p_s,
443 Q_PA,
444 a_over_q,
445 aoq_PQ,
446 one_over_2pq,
447 one_over_2q,
448 4);
449
450
451
452 // Forming PRIM_INT__p_s_p_s[5 * 9];
453 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
454 {
455
456 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
457 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]);
458 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]);
459
460 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
461 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]);
462
463 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
464 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]);
465
466 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 1]);
467 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]);
468
469 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
470 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]);
471 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]);
472
473 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
474 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]);
475
476 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 2]);
477 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]);
478
479 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 2]);
480 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]);
481
482 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
483 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]);
484 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]);
485
486 }
487
488
489 VRR_K_d_s_d_s(
490 PRIM_INT__d_s_d_s,
491 PRIM_INT__d_s_p_s,
492 PRIM_INT__d_s_s_s,
493 PRIM_INT__p_s_p_s,
494 Q_PA,
495 a_over_q,
496 aoq_PQ,
497 one_over_2pq,
498 one_over_2q,
499 4);
500
501
502 ostei_general_vrr_K(3, 0, 3, 0, 3,
503 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
504 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);
505
506
507
508 // Forming PRIM_INT__s_s_p_s[5 * 3];
509 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
510 {
511
512 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
513 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]);
514
515 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
516 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]);
517
518 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
519 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]);
520
521 }
522
523
524
525 // Forming PRIM_INT__p_s_d_s[4 * 18];
526 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
527 {
528
529 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 0]);
530 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]);
531 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]);
532 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]);
533
534 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 1]);
535 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]);
536 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]);
537
538 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 2]);
539 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]);
540 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]);
541
542 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 3]);
543 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]);
544 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]);
545
546 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 4]);
547 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]);
548 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]);
549 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]);
550
551 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 5]);
552 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]);
553 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]);
554
555 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 6]);
556 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]);
557 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]);
558
559 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 7]);
560 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]);
561 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]);
562
563 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 8]);
564 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]);
565 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]);
566 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]);
567
568 }
569
570
571 VRR_K_d_s_f_s(
572 PRIM_INT__d_s_f_s,
573 PRIM_INT__d_s_d_s,
574 PRIM_INT__d_s_p_s,
575 PRIM_INT__p_s_d_s,
576 Q_PA,
577 a_over_q,
578 aoq_PQ,
579 one_over_2pq,
580 one_over_2q,
581 3);
582
583
584 ostei_general_vrr_K(3, 0, 4, 0, 2,
585 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
586 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);
587
588
589
590 // Forming PRIM_INT__s_s_d_s[4 * 6];
591 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
592 {
593
594 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
595 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]);
596 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]);
597
598 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
599 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]);
600 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]);
601
602 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
603 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]);
604 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]);
605
606 }
607
608
609 VRR_K_p_s_f_s(
610 PRIM_INT__p_s_f_s,
611 PRIM_INT__p_s_d_s,
612 PRIM_INT__p_s_p_s,
613 PRIM_INT__s_s_d_s,
614 Q_PA,
615 a_over_q,
616 aoq_PQ,
617 one_over_2pq,
618 one_over_2q,
619 3);
620
621
622 ostei_general_vrr_K(2, 0, 4, 0, 2,
623 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
624 PRIM_INT__d_s_f_s, PRIM_INT__d_s_d_s, NULL, PRIM_INT__p_s_f_s, NULL, PRIM_INT__d_s_g_s);
625
626
627 ostei_general_vrr_K(3, 0, 5, 0, 1,
628 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
629 PRIM_INT__f_s_g_s, PRIM_INT__f_s_f_s, NULL, PRIM_INT__d_s_g_s, NULL, PRIM_INT__f_s_h_s);
630
631
632 VRR_I_g_s_s_s(
633 PRIM_INT__g_s_s_s,
634 PRIM_INT__f_s_s_s,
635 PRIM_INT__d_s_s_s,
636 P_PA,
637 a_over_p,
638 aop_PQ,
639 one_over_2p,
640 8);
641
642
643 VRR_K_g_s_p_s(
644 PRIM_INT__g_s_p_s,
645 PRIM_INT__g_s_s_s,
646 PRIM_INT__f_s_s_s,
647 Q_PA,
648 aoq_PQ,
649 one_over_2pq,
650 5);
651
652
653 ostei_general_vrr_K(4, 0, 2, 0, 4,
654 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
655 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);
656
657
658 ostei_general_vrr_K(4, 0, 3, 0, 3,
659 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
660 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);
661
662
663 ostei_general_vrr_K(4, 0, 4, 0, 2,
664 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
665 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);
666
667
668 ostei_general_vrr_K(4, 0, 5, 0, 1,
669 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
670 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);
671
672
673 VRR_I_h_s_s_s(
674 PRIM_INT__h_s_s_s,
675 PRIM_INT__g_s_s_s,
676 PRIM_INT__f_s_s_s,
677 P_PA,
678 a_over_p,
679 aop_PQ,
680 one_over_2p,
681 7);
682
683
684 ostei_general_vrr_K(5, 0, 1, 0, 5,
685 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
686 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
687
688
689 ostei_general_vrr_K(5, 0, 2, 0, 4,
690 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
691 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);
692
693
694 ostei_general_vrr_K(5, 0, 3, 0, 3,
695 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
696 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);
697
698
699 ostei_general_vrr_K(5, 0, 4, 0, 2,
700 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
701 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);
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_vrr1_I(6, 6,
710 one_over_2p, a_over_p, aop_PQ, P_PA,
711 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
712
713
714 ostei_general_vrr_K(6, 0, 1, 0, 5,
715 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
716 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
717
718
719 ostei_general_vrr_K(6, 0, 2, 0, 4,
720 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
721 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);
722
723
724 ostei_general_vrr_K(6, 0, 3, 0, 3,
725 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
726 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);
727
728
729 ostei_general_vrr_K(6, 0, 4, 0, 2,
730 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
731 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);
732
733
734 ostei_general_vrr_K(6, 0, 5, 0, 1,
735 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
736 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);
737
738
739
740
741 ////////////////////////////////////
742 // Accumulate contracted integrals
743 ////////////////////////////////////
744 if(lastoffset == 0)
745 {
746 contract_all(210, PRIM_INT__f_s_h_s, PRIM_PTR_INT__f_s_h_s);
747 contract_all(315, PRIM_INT__g_s_h_s, PRIM_PTR_INT__g_s_h_s);
748 contract_all(441, PRIM_INT__h_s_h_s, PRIM_PTR_INT__h_s_h_s);
749 contract_all(588, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
750 }
751 else
752 {
753 contract(210, shelloffsets, PRIM_INT__f_s_h_s, PRIM_PTR_INT__f_s_h_s);
754 contract(315, shelloffsets, PRIM_INT__g_s_h_s, PRIM_PTR_INT__g_s_h_s);
755 contract(441, shelloffsets, PRIM_INT__h_s_h_s, PRIM_PTR_INT__h_s_h_s);
756 contract(588, shelloffsets, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
757 PRIM_PTR_INT__f_s_h_s += lastoffset*210;
758 PRIM_PTR_INT__g_s_h_s += lastoffset*315;
759 PRIM_PTR_INT__h_s_h_s += lastoffset*441;
760 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
761 }
762
763 } // close loop over j
764 } // close loop over i
765
766 //Advance to the next batch
767 jstart = SIMINT_SIMD_ROUND(jend);
768
769 //////////////////////////////////////////////
770 // Contracted integrals: Horizontal recurrance
771 //////////////////////////////////////////////
772
773
774 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
775
776
777 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
778 {
779
780 // set up HRR pointers
781 double const * restrict HRR_INT__f_s_h_s = INT__f_s_h_s + abcd * 210;
782 double const * restrict HRR_INT__g_s_h_s = INT__g_s_h_s + abcd * 315;
783 double const * restrict HRR_INT__h_s_h_s = INT__h_s_h_s + abcd * 441;
784 double const * restrict HRR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
785 double * restrict HRR_INT__f_f_h_s = INT__f_f_h_s + real_abcd * 2100;
786
787 // form INT__f_p_h_s
788 HRR_J_f_p(
789 HRR_INT__f_p_h_s,
790 HRR_INT__f_s_h_s,
791 HRR_INT__g_s_h_s,
792 hAB, 21);
793
794 // form INT__g_p_h_s
795 HRR_J_g_p(
796 HRR_INT__g_p_h_s,
797 HRR_INT__g_s_h_s,
798 HRR_INT__h_s_h_s,
799 hAB, 21);
800
801 // form INT__h_p_h_s
802 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);
803
804 // form INT__f_d_h_s
805 HRR_J_f_d(
806 HRR_INT__f_d_h_s,
807 HRR_INT__f_p_h_s,
808 HRR_INT__g_p_h_s,
809 hAB, 21);
810
811 // form INT__g_d_h_s
812 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);
813
814 // form INT__f_f_h_s
815 ostei_general_hrr_J(3, 3, 5, 0, hAB, HRR_INT__g_d_h_s, HRR_INT__f_d_h_s, HRR_INT__f_f_h_s);
816
817
818 } // close HRR loop
819
820
821 } // close loop cdbatch
822
823 istart = iend;
824 } // close loop over ab
825
826 return P.nshell12_clip * Q.nshell12_clip;
827 }
828
ostei_f_f_s_h(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__f_f_s_h)829 int ostei_f_f_s_h(struct simint_multi_shellpair const P,
830 struct simint_multi_shellpair const Q,
831 double screen_tol,
832 double * const restrict work,
833 double * const restrict INT__f_f_s_h)
834 {
835 double Q_AB[3*Q.nshell12];
836 struct simint_multi_shellpair Q_tmp = Q;
837 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
838 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
839 Q_tmp.AB_x = Q_AB;
840 Q_tmp.AB_y = Q_AB + Q.nshell12;
841 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
842
843 for(int i = 0; i < Q.nshell12; i++)
844 {
845 Q_tmp.AB_x[i] = -Q.AB_x[i];
846 Q_tmp.AB_y[i] = -Q.AB_y[i];
847 Q_tmp.AB_z[i] = -Q.AB_z[i];
848 }
849
850 int ret = ostei_f_f_h_s(P, Q_tmp, screen_tol, work, INT__f_f_s_h);
851 double buffer[2100] SIMINT_ALIGN_ARRAY_DBL;
852
853 for(int q = 0; q < ret; q++)
854 {
855 int idx = 0;
856 for(int a = 0; a < 10; ++a)
857 for(int b = 0; b < 10; ++b)
858 for(int c = 0; c < 1; ++c)
859 for(int d = 0; d < 21; ++d)
860 buffer[idx++] = INT__f_f_s_h[q*2100+a*210+b*21+d*1+c];
861
862 memcpy(INT__f_f_s_h+q*2100, buffer, 2100*sizeof(double));
863 }
864
865 return ret;
866 }
867
868