1 #include "simint/boys/boys.h"
2 #include "simint/ostei/gen/ostei_generated.h"
3 #include "simint/vectorization/vectorization.h"
4 #include <math.h>
5 #include <string.h>
6
7
ostei_g_p_i_h(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_p_i_h)8 int ostei_g_p_i_h(struct simint_multi_shellpair const P,
9 struct simint_multi_shellpair const Q,
10 double screen_tol,
11 double * const restrict work,
12 double * const restrict INT__g_p_i_h)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__g_p_i_h);
17 int ab, cd, abcd;
18 int istart, jstart;
19 int iprimcd, nprim_icd, icd;
20 const int check_screen = (screen_tol > 0.0);
21 int i, j;
22 int n;
23 int not_screened;
24 int real_abcd;
25 int iket;
26 int ibra;
27
28 // partition workspace
29 double * const INT__g_s_i_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__g_s_k_s = work + (SIMINT_NSHELL_SIMD * 420);
31 double * const INT__g_s_l_s = work + (SIMINT_NSHELL_SIMD * 960);
32 double * const INT__g_s_m_s = work + (SIMINT_NSHELL_SIMD * 1635);
33 double * const INT__g_s_n_s = work + (SIMINT_NSHELL_SIMD * 2460);
34 double * const INT__g_s_o_s = work + (SIMINT_NSHELL_SIMD * 3450);
35 double * const INT__h_s_i_s = work + (SIMINT_NSHELL_SIMD * 4620);
36 double * const INT__h_s_k_s = work + (SIMINT_NSHELL_SIMD * 5208);
37 double * const INT__h_s_l_s = work + (SIMINT_NSHELL_SIMD * 5964);
38 double * const INT__h_s_m_s = work + (SIMINT_NSHELL_SIMD * 6909);
39 double * const INT__h_s_n_s = work + (SIMINT_NSHELL_SIMD * 8064);
40 double * const INT__h_s_o_s = work + (SIMINT_NSHELL_SIMD * 9450);
41 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*11088);
42 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 17;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 65;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 155;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 295;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_h_s = primwork + 490;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_i_s = primwork + 742;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_k_s = primwork + 1050;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_l_s = primwork + 1410;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_m_s = primwork + 1815;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_n_s = primwork + 2255;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_o_s = primwork + 2717;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 3185;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_f_s = primwork + 3275;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_g_s = primwork + 3425;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_h_s = primwork + 3650;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_i_s = primwork + 3965;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_k_s = primwork + 4385;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_l_s = primwork + 4925;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_m_s = primwork + 5600;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_n_s = primwork + 6425;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_o_s = primwork + 7415;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 8585;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_g_s = primwork + 8825;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_h_s = primwork + 9185;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_i_s = primwork + 9689;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_k_s = primwork + 10361;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_l_s = primwork + 11225;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_m_s = primwork + 12305;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_n_s = primwork + 13625;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_o_s = primwork + 15209;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_g_s = primwork + 17081;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_h_s = primwork + 17531;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_i_s = primwork + 18161;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_k_s = primwork + 19001;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_l_s = primwork + 20081;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_m_s = primwork + 21431;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_n_s = primwork + 23081;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_o_s = primwork + 25061;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_h_s = primwork + 27401;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_i_s = primwork + 28031;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_k_s = primwork + 28871;
84 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_l_s = primwork + 29951;
85 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_m_s = primwork + 31301;
86 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_n_s = primwork + 32951;
87 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_o_s = primwork + 34931;
88 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_i_s = primwork + 37271;
89 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_k_s = primwork + 37859;
90 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_l_s = primwork + 38615;
91 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_m_s = primwork + 39560;
92 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_n_s = primwork + 40715;
93 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_o_s = primwork + 42101;
94 double * const hrrwork = (double *)(primwork + 43739);
95 double * const HRR_INT__g_p_i_s = hrrwork + 0;
96 double * const HRR_INT__g_p_i_p = hrrwork + 1260;
97 double * const HRR_INT__g_p_i_d = hrrwork + 5040;
98 double * const HRR_INT__g_p_i_f = hrrwork + 12600;
99 double * const HRR_INT__g_p_i_g = hrrwork + 25200;
100 double * const HRR_INT__g_p_k_s = hrrwork + 44100;
101 double * const HRR_INT__g_p_k_p = hrrwork + 45720;
102 double * const HRR_INT__g_p_k_d = hrrwork + 50580;
103 double * const HRR_INT__g_p_k_f = hrrwork + 60300;
104 double * const HRR_INT__g_p_k_g = hrrwork + 76500;
105 double * const HRR_INT__g_p_l_s = hrrwork + 100800;
106 double * const HRR_INT__g_p_l_p = hrrwork + 102825;
107 double * const HRR_INT__g_p_l_d = hrrwork + 108900;
108 double * const HRR_INT__g_p_l_f = hrrwork + 121050;
109 double * const HRR_INT__g_p_m_s = hrrwork + 141300;
110 double * const HRR_INT__g_p_m_p = hrrwork + 143775;
111 double * const HRR_INT__g_p_m_d = hrrwork + 151200;
112 double * const HRR_INT__g_p_n_s = hrrwork + 166050;
113 double * const HRR_INT__g_p_n_p = hrrwork + 169020;
114 double * const HRR_INT__g_p_o_s = hrrwork + 177930;
115
116
117 // Create constants
118 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
119 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
120 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
121 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
122 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
123 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
124 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
125 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
126 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
127 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
128 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
129 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
130
131
132 ////////////////////////////////////////
133 // Loop over shells and primitives
134 ////////////////////////////////////////
135
136 real_abcd = 0;
137 istart = 0;
138 for(ab = 0; ab < P.nshell12_clip; ++ab)
139 {
140 const int iend = istart + P.nprim12[ab];
141
142 cd = 0;
143 jstart = 0;
144
145 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
146 {
147 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
148 int jend = jstart;
149 for(i = 0; i < nshellbatch; i++)
150 jend += Q.nprim12[cd+i];
151
152 // Clear the beginning of the workspace (where we are accumulating integrals)
153 memset(work, 0, SIMINT_NSHELL_SIMD * 11088 * sizeof(double));
154 abcd = 0;
155
156
157 for(i = istart; i < iend; ++i)
158 {
159 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
160
161 if(check_screen)
162 {
163 // Skip this whole thing if always insignificant
164 if((P.screen[i] * Q.screen_max) < screen_tol)
165 continue;
166 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
167 }
168
169 icd = 0;
170 iprimcd = 0;
171 nprim_icd = Q.nprim12[cd];
172 double * restrict PRIM_PTR_INT__g_s_i_s = INT__g_s_i_s + abcd * 420;
173 double * restrict PRIM_PTR_INT__g_s_k_s = INT__g_s_k_s + abcd * 540;
174 double * restrict PRIM_PTR_INT__g_s_l_s = INT__g_s_l_s + abcd * 675;
175 double * restrict PRIM_PTR_INT__g_s_m_s = INT__g_s_m_s + abcd * 825;
176 double * restrict PRIM_PTR_INT__g_s_n_s = INT__g_s_n_s + abcd * 990;
177 double * restrict PRIM_PTR_INT__g_s_o_s = INT__g_s_o_s + abcd * 1170;
178 double * restrict PRIM_PTR_INT__h_s_i_s = INT__h_s_i_s + abcd * 588;
179 double * restrict PRIM_PTR_INT__h_s_k_s = INT__h_s_k_s + abcd * 756;
180 double * restrict PRIM_PTR_INT__h_s_l_s = INT__h_s_l_s + abcd * 945;
181 double * restrict PRIM_PTR_INT__h_s_m_s = INT__h_s_m_s + abcd * 1155;
182 double * restrict PRIM_PTR_INT__h_s_n_s = INT__h_s_n_s + abcd * 1386;
183 double * restrict PRIM_PTR_INT__h_s_o_s = INT__h_s_o_s + abcd * 1638;
184
185
186
187 // Load these one per loop over i
188 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
189 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
190 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
191
192 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
193
194 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
195 {
196 // calculate the shell offsets
197 // these are the offset from the shell pointed to by cd
198 // for each element
199 int shelloffsets[SIMINT_SIMD_LEN] = {0};
200 int lastoffset = 0;
201 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
202
203 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
204 {
205 // Handle if the first element of the vector is a new shell
206 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
207 {
208 nprim_icd += Q.nprim12[cd + (++icd)];
209 PRIM_PTR_INT__g_s_i_s += 420;
210 PRIM_PTR_INT__g_s_k_s += 540;
211 PRIM_PTR_INT__g_s_l_s += 675;
212 PRIM_PTR_INT__g_s_m_s += 825;
213 PRIM_PTR_INT__g_s_n_s += 990;
214 PRIM_PTR_INT__g_s_o_s += 1170;
215 PRIM_PTR_INT__h_s_i_s += 588;
216 PRIM_PTR_INT__h_s_k_s += 756;
217 PRIM_PTR_INT__h_s_l_s += 945;
218 PRIM_PTR_INT__h_s_m_s += 1155;
219 PRIM_PTR_INT__h_s_n_s += 1386;
220 PRIM_PTR_INT__h_s_o_s += 1638;
221 }
222 iprimcd++;
223 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
224 {
225 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
226 {
227 shelloffsets[n] = shelloffsets[n-1] + 1;
228 lastoffset++;
229 nprim_icd += Q.nprim12[cd + (++icd)];
230 }
231 else
232 shelloffsets[n] = shelloffsets[n-1];
233 iprimcd++;
234 }
235 }
236 else
237 iprimcd += SIMINT_SIMD_LEN;
238
239 // Do we have to compute this vector (or has it been screened out)?
240 // (not_screened != 0 means we have to do this vector)
241 if(check_screen)
242 {
243 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
244 if(vmax < screen_tol)
245 {
246 PRIM_PTR_INT__g_s_i_s += lastoffset*420;
247 PRIM_PTR_INT__g_s_k_s += lastoffset*540;
248 PRIM_PTR_INT__g_s_l_s += lastoffset*675;
249 PRIM_PTR_INT__g_s_m_s += lastoffset*825;
250 PRIM_PTR_INT__g_s_n_s += lastoffset*990;
251 PRIM_PTR_INT__g_s_o_s += lastoffset*1170;
252 PRIM_PTR_INT__h_s_i_s += lastoffset*588;
253 PRIM_PTR_INT__h_s_k_s += lastoffset*756;
254 PRIM_PTR_INT__h_s_l_s += lastoffset*945;
255 PRIM_PTR_INT__h_s_m_s += lastoffset*1155;
256 PRIM_PTR_INT__h_s_n_s += lastoffset*1386;
257 PRIM_PTR_INT__h_s_o_s += lastoffset*1638;
258 continue;
259 }
260 }
261
262 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
263 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
264 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
265 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
266
267
268 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
269 SIMINT_DBLTYPE PQ[3];
270 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
271 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
272 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
273 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
274 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
275 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
276
277 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
278 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
279 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
280 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
281 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
282 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
283 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
284
285 // NOTE: Minus sign!
286 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
287 SIMINT_DBLTYPE aop_PQ[3];
288 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
289 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
290 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
291
292 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
293 SIMINT_DBLTYPE aoq_PQ[3];
294 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
295 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
296 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
297 // Put a minus sign here so we don't have to in RR routines
298 a_over_q = SIMINT_NEG(a_over_q);
299
300
301 //////////////////////////////////////////////
302 // Fjt function section
303 // Maximum v value: 16
304 //////////////////////////////////////////////
305 // The parameter to the Fjt function
306 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
307
308
309 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
310
311
312 boys_F_split(PRIM_INT__s_s_s_s, F_x, 16);
313 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
314 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
315 for(n = 0; n <= 16; n++)
316 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
317
318 //////////////////////////////////////////////
319 // Primitive integrals: Vertical recurrance
320 //////////////////////////////////////////////
321
322 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
323 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
324 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
325 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
326 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
327 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
328 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
329 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
330 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
331 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
332 const SIMINT_DBLTYPE vrr_const_7_over_2q = SIMINT_MUL(const_7, one_over_2q);
333 const SIMINT_DBLTYPE vrr_const_8_over_2q = SIMINT_MUL(const_8, one_over_2q);
334 const SIMINT_DBLTYPE vrr_const_9_over_2q = SIMINT_MUL(const_9, one_over_2q);
335 const SIMINT_DBLTYPE vrr_const_10_over_2q = SIMINT_MUL(const_10, one_over_2q);
336 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
337 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
338 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
339 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
340 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
341 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
342 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
343 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
344 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
345 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
346 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
347
348
349
350 // Forming PRIM_INT__s_s_p_s[16 * 3];
351 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
352 {
353
354 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
355 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]);
356
357 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
358 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]);
359
360 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
361 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]);
362
363 }
364
365
366
367 // Forming PRIM_INT__s_s_d_s[15 * 6];
368 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
369 {
370
371 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
372 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]);
373 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]);
374
375 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
376 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]);
377
378 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
379 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]);
380
381 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
382 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]);
383 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]);
384
385 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
386 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]);
387
388 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
389 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]);
390 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]);
391
392 }
393
394
395
396 // Forming PRIM_INT__s_s_f_s[14 * 10];
397 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
398 {
399
400 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
401 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]);
402 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]);
403
404 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
405 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]);
406
407 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
408 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]);
409
410 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
411 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]);
412
413 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
414 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]);
415
416 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
417 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]);
418
419 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
420 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]);
421 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]);
422
423 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
424 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]);
425
426 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
427 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]);
428
429 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
430 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]);
431 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]);
432
433 }
434
435
436 VRR_K_s_s_g_s(
437 PRIM_INT__s_s_g_s,
438 PRIM_INT__s_s_f_s,
439 PRIM_INT__s_s_d_s,
440 Q_PA,
441 a_over_q,
442 aoq_PQ,
443 one_over_2q,
444 13);
445
446
447 VRR_K_s_s_h_s(
448 PRIM_INT__s_s_h_s,
449 PRIM_INT__s_s_g_s,
450 PRIM_INT__s_s_f_s,
451 Q_PA,
452 a_over_q,
453 aoq_PQ,
454 one_over_2q,
455 12);
456
457
458 ostei_general_vrr1_K(6, 11,
459 one_over_2q, a_over_q, aoq_PQ, Q_PA,
460 PRIM_INT__s_s_h_s, PRIM_INT__s_s_g_s, PRIM_INT__s_s_i_s);
461
462
463 ostei_general_vrr_I(1, 0, 6, 0, 5,
464 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
465 PRIM_INT__s_s_i_s, NULL, NULL, PRIM_INT__s_s_h_s, NULL, PRIM_INT__p_s_i_s);
466
467
468 ostei_general_vrr_I(1, 0, 5, 0, 5,
469 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
470 PRIM_INT__s_s_h_s, NULL, NULL, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_h_s);
471
472
473 ostei_general_vrr_I(2, 0, 6, 0, 4,
474 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
475 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);
476
477
478 VRR_I_p_s_g_s(
479 PRIM_INT__p_s_g_s,
480 PRIM_INT__s_s_g_s,
481 PRIM_INT__s_s_f_s,
482 P_PA,
483 aop_PQ,
484 one_over_2pq,
485 5);
486
487
488 ostei_general_vrr_I(2, 0, 5, 0, 4,
489 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
490 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);
491
492
493 ostei_general_vrr_I(3, 0, 6, 0, 3,
494 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
495 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);
496
497
498 VRR_I_p_s_f_s(
499 PRIM_INT__p_s_f_s,
500 PRIM_INT__s_s_f_s,
501 PRIM_INT__s_s_d_s,
502 P_PA,
503 aop_PQ,
504 one_over_2pq,
505 5);
506
507
508 ostei_general_vrr_I(2, 0, 4, 0, 4,
509 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
510 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);
511
512
513 ostei_general_vrr_I(3, 0, 5, 0, 3,
514 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
515 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);
516
517
518 ostei_general_vrr_I(4, 0, 6, 0, 2,
519 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
520 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);
521
522
523 ostei_general_vrr1_K(7, 10,
524 one_over_2q, a_over_q, aoq_PQ, Q_PA,
525 PRIM_INT__s_s_i_s, PRIM_INT__s_s_h_s, PRIM_INT__s_s_k_s);
526
527
528 ostei_general_vrr_I(1, 0, 7, 0, 5,
529 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
530 PRIM_INT__s_s_k_s, NULL, NULL, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_k_s);
531
532
533 ostei_general_vrr_I(2, 0, 7, 0, 4,
534 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
535 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);
536
537
538 ostei_general_vrr_I(3, 0, 7, 0, 3,
539 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
540 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);
541
542
543 ostei_general_vrr_I(4, 0, 7, 0, 2,
544 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
545 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);
546
547
548
549 // Forming PRIM_INT__p_s_d_s[5 * 18];
550 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
551 {
552
553 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
554 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
555 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
556
557 PRIM_INT__p_s_d_s[n * 18 + 1] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 1]);
558 PRIM_INT__p_s_d_s[n * 18 + 1] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__p_s_d_s[n * 18 + 1]);
559 PRIM_INT__p_s_d_s[n * 18 + 1] = 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 + 1]);
560
561 PRIM_INT__p_s_d_s[n * 18 + 2] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 2]);
562 PRIM_INT__p_s_d_s[n * 18 + 2] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 2], PRIM_INT__p_s_d_s[n * 18 + 2]);
563 PRIM_INT__p_s_d_s[n * 18 + 2] = 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 + 2]);
564
565 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
566 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__p_s_d_s[n * 18 + 3]);
567
568 PRIM_INT__p_s_d_s[n * 18 + 4] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 4]);
569 PRIM_INT__p_s_d_s[n * 18 + 4] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 4], PRIM_INT__p_s_d_s[n * 18 + 4]);
570
571 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
572 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__p_s_d_s[n * 18 + 5]);
573
574 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
575 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__p_s_d_s[n * 18 + 6]);
576
577 PRIM_INT__p_s_d_s[n * 18 + 7] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 1]);
578 PRIM_INT__p_s_d_s[n * 18 + 7] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__p_s_d_s[n * 18 + 7]);
579 PRIM_INT__p_s_d_s[n * 18 + 7] = 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 + 7]);
580
581 PRIM_INT__p_s_d_s[n * 18 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 2]);
582 PRIM_INT__p_s_d_s[n * 18 + 8] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 2], PRIM_INT__p_s_d_s[n * 18 + 8]);
583
584 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
585 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__p_s_d_s[n * 18 + 9]);
586 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_d_s[n * 18 + 9]);
587
588 PRIM_INT__p_s_d_s[n * 18 + 10] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 4]);
589 PRIM_INT__p_s_d_s[n * 18 + 10] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 4], PRIM_INT__p_s_d_s[n * 18 + 10]);
590 PRIM_INT__p_s_d_s[n * 18 + 10] = 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 + 10]);
591
592 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
593 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__p_s_d_s[n * 18 + 11]);
594
595 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
596 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__p_s_d_s[n * 18 + 12]);
597
598 PRIM_INT__p_s_d_s[n * 18 + 13] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
599 PRIM_INT__p_s_d_s[n * 18 + 13] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__p_s_d_s[n * 18 + 13]);
600
601 PRIM_INT__p_s_d_s[n * 18 + 14] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 2]);
602 PRIM_INT__p_s_d_s[n * 18 + 14] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 2], PRIM_INT__p_s_d_s[n * 18 + 14]);
603 PRIM_INT__p_s_d_s[n * 18 + 14] = 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 + 14]);
604
605 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
606 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__p_s_d_s[n * 18 + 15]);
607
608 PRIM_INT__p_s_d_s[n * 18 + 16] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 4]);
609 PRIM_INT__p_s_d_s[n * 18 + 16] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 4], PRIM_INT__p_s_d_s[n * 18 + 16]);
610 PRIM_INT__p_s_d_s[n * 18 + 16] = 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 + 16]);
611
612 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
613 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__p_s_d_s[n * 18 + 17]);
614 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_d_s[n * 18 + 17]);
615
616 }
617
618
619 VRR_I_d_s_f_s(
620 PRIM_INT__d_s_f_s,
621 PRIM_INT__p_s_f_s,
622 PRIM_INT__s_s_f_s,
623 PRIM_INT__p_s_d_s,
624 P_PA,
625 a_over_p,
626 aop_PQ,
627 one_over_2p,
628 one_over_2pq,
629 4);
630
631
632 ostei_general_vrr_I(3, 0, 4, 0, 3,
633 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
634 PRIM_INT__d_s_g_s, PRIM_INT__p_s_g_s, NULL, PRIM_INT__d_s_f_s, NULL, PRIM_INT__f_s_g_s);
635
636
637 ostei_general_vrr_I(4, 0, 5, 0, 2,
638 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
639 PRIM_INT__f_s_h_s, PRIM_INT__d_s_h_s, NULL, PRIM_INT__f_s_g_s, NULL, PRIM_INT__g_s_h_s);
640
641
642 ostei_general_vrr_I(5, 0, 6, 0, 1,
643 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
644 PRIM_INT__g_s_i_s, PRIM_INT__f_s_i_s, NULL, PRIM_INT__g_s_h_s, NULL, PRIM_INT__h_s_i_s);
645
646
647 ostei_general_vrr1_K(8, 9,
648 one_over_2q, a_over_q, aoq_PQ, Q_PA,
649 PRIM_INT__s_s_k_s, PRIM_INT__s_s_i_s, PRIM_INT__s_s_l_s);
650
651
652 ostei_general_vrr_I(1, 0, 8, 0, 5,
653 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
654 PRIM_INT__s_s_l_s, NULL, NULL, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_l_s);
655
656
657 ostei_general_vrr_I(2, 0, 8, 0, 4,
658 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
659 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);
660
661
662 ostei_general_vrr_I(3, 0, 8, 0, 3,
663 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
664 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);
665
666
667 ostei_general_vrr_I(4, 0, 8, 0, 2,
668 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
669 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);
670
671
672 ostei_general_vrr_I(5, 0, 7, 0, 1,
673 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
674 PRIM_INT__g_s_k_s, PRIM_INT__f_s_k_s, NULL, PRIM_INT__g_s_i_s, NULL, PRIM_INT__h_s_k_s);
675
676
677 ostei_general_vrr1_K(9, 8,
678 one_over_2q, a_over_q, aoq_PQ, Q_PA,
679 PRIM_INT__s_s_l_s, PRIM_INT__s_s_k_s, PRIM_INT__s_s_m_s);
680
681
682 ostei_general_vrr_I(1, 0, 9, 0, 5,
683 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
684 PRIM_INT__s_s_m_s, NULL, NULL, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_m_s);
685
686
687 ostei_general_vrr_I(2, 0, 9, 0, 4,
688 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
689 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);
690
691
692 ostei_general_vrr_I(3, 0, 9, 0, 3,
693 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
694 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);
695
696
697 ostei_general_vrr_I(4, 0, 9, 0, 2,
698 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
699 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);
700
701
702 ostei_general_vrr_I(5, 0, 8, 0, 1,
703 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
704 PRIM_INT__g_s_l_s, PRIM_INT__f_s_l_s, NULL, PRIM_INT__g_s_k_s, NULL, PRIM_INT__h_s_l_s);
705
706
707 ostei_general_vrr1_K(10, 7,
708 one_over_2q, a_over_q, aoq_PQ, Q_PA,
709 PRIM_INT__s_s_m_s, PRIM_INT__s_s_l_s, PRIM_INT__s_s_n_s);
710
711
712 ostei_general_vrr_I(1, 0, 10, 0, 5,
713 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
714 PRIM_INT__s_s_n_s, NULL, NULL, PRIM_INT__s_s_m_s, NULL, PRIM_INT__p_s_n_s);
715
716
717 ostei_general_vrr_I(2, 0, 10, 0, 4,
718 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
719 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);
720
721
722 ostei_general_vrr_I(3, 0, 10, 0, 3,
723 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
724 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);
725
726
727 ostei_general_vrr_I(4, 0, 10, 0, 2,
728 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
729 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);
730
731
732 ostei_general_vrr_I(5, 0, 9, 0, 1,
733 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
734 PRIM_INT__g_s_m_s, PRIM_INT__f_s_m_s, NULL, PRIM_INT__g_s_l_s, NULL, PRIM_INT__h_s_m_s);
735
736
737 ostei_general_vrr1_K(11, 6,
738 one_over_2q, a_over_q, aoq_PQ, Q_PA,
739 PRIM_INT__s_s_n_s, PRIM_INT__s_s_m_s, PRIM_INT__s_s_o_s);
740
741
742 ostei_general_vrr_I(1, 0, 11, 0, 5,
743 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
744 PRIM_INT__s_s_o_s, NULL, NULL, PRIM_INT__s_s_n_s, NULL, PRIM_INT__p_s_o_s);
745
746
747 ostei_general_vrr_I(2, 0, 11, 0, 4,
748 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
749 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);
750
751
752 ostei_general_vrr_I(3, 0, 11, 0, 3,
753 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
754 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);
755
756
757 ostei_general_vrr_I(4, 0, 11, 0, 2,
758 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
759 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);
760
761
762 ostei_general_vrr_I(5, 0, 10, 0, 1,
763 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
764 PRIM_INT__g_s_n_s, PRIM_INT__f_s_n_s, NULL, PRIM_INT__g_s_m_s, NULL, PRIM_INT__h_s_n_s);
765
766
767 ostei_general_vrr_I(5, 0, 11, 0, 1,
768 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
769 PRIM_INT__g_s_o_s, PRIM_INT__f_s_o_s, NULL, PRIM_INT__g_s_n_s, NULL, PRIM_INT__h_s_o_s);
770
771
772
773
774 ////////////////////////////////////
775 // Accumulate contracted integrals
776 ////////////////////////////////////
777 if(lastoffset == 0)
778 {
779 contract_all(420, PRIM_INT__g_s_i_s, PRIM_PTR_INT__g_s_i_s);
780 contract_all(540, PRIM_INT__g_s_k_s, PRIM_PTR_INT__g_s_k_s);
781 contract_all(675, PRIM_INT__g_s_l_s, PRIM_PTR_INT__g_s_l_s);
782 contract_all(825, PRIM_INT__g_s_m_s, PRIM_PTR_INT__g_s_m_s);
783 contract_all(990, PRIM_INT__g_s_n_s, PRIM_PTR_INT__g_s_n_s);
784 contract_all(1170, PRIM_INT__g_s_o_s, PRIM_PTR_INT__g_s_o_s);
785 contract_all(588, PRIM_INT__h_s_i_s, PRIM_PTR_INT__h_s_i_s);
786 contract_all(756, PRIM_INT__h_s_k_s, PRIM_PTR_INT__h_s_k_s);
787 contract_all(945, PRIM_INT__h_s_l_s, PRIM_PTR_INT__h_s_l_s);
788 contract_all(1155, PRIM_INT__h_s_m_s, PRIM_PTR_INT__h_s_m_s);
789 contract_all(1386, PRIM_INT__h_s_n_s, PRIM_PTR_INT__h_s_n_s);
790 contract_all(1638, PRIM_INT__h_s_o_s, PRIM_PTR_INT__h_s_o_s);
791 }
792 else
793 {
794 contract(420, shelloffsets, PRIM_INT__g_s_i_s, PRIM_PTR_INT__g_s_i_s);
795 contract(540, shelloffsets, PRIM_INT__g_s_k_s, PRIM_PTR_INT__g_s_k_s);
796 contract(675, shelloffsets, PRIM_INT__g_s_l_s, PRIM_PTR_INT__g_s_l_s);
797 contract(825, shelloffsets, PRIM_INT__g_s_m_s, PRIM_PTR_INT__g_s_m_s);
798 contract(990, shelloffsets, PRIM_INT__g_s_n_s, PRIM_PTR_INT__g_s_n_s);
799 contract(1170, shelloffsets, PRIM_INT__g_s_o_s, PRIM_PTR_INT__g_s_o_s);
800 contract(588, shelloffsets, PRIM_INT__h_s_i_s, PRIM_PTR_INT__h_s_i_s);
801 contract(756, shelloffsets, PRIM_INT__h_s_k_s, PRIM_PTR_INT__h_s_k_s);
802 contract(945, shelloffsets, PRIM_INT__h_s_l_s, PRIM_PTR_INT__h_s_l_s);
803 contract(1155, shelloffsets, PRIM_INT__h_s_m_s, PRIM_PTR_INT__h_s_m_s);
804 contract(1386, shelloffsets, PRIM_INT__h_s_n_s, PRIM_PTR_INT__h_s_n_s);
805 contract(1638, shelloffsets, PRIM_INT__h_s_o_s, PRIM_PTR_INT__h_s_o_s);
806 PRIM_PTR_INT__g_s_i_s += lastoffset*420;
807 PRIM_PTR_INT__g_s_k_s += lastoffset*540;
808 PRIM_PTR_INT__g_s_l_s += lastoffset*675;
809 PRIM_PTR_INT__g_s_m_s += lastoffset*825;
810 PRIM_PTR_INT__g_s_n_s += lastoffset*990;
811 PRIM_PTR_INT__g_s_o_s += lastoffset*1170;
812 PRIM_PTR_INT__h_s_i_s += lastoffset*588;
813 PRIM_PTR_INT__h_s_k_s += lastoffset*756;
814 PRIM_PTR_INT__h_s_l_s += lastoffset*945;
815 PRIM_PTR_INT__h_s_m_s += lastoffset*1155;
816 PRIM_PTR_INT__h_s_n_s += lastoffset*1386;
817 PRIM_PTR_INT__h_s_o_s += lastoffset*1638;
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__g_s_i_s = INT__g_s_i_s + abcd * 420;
840 double const * restrict HRR_INT__g_s_k_s = INT__g_s_k_s + abcd * 540;
841 double const * restrict HRR_INT__g_s_l_s = INT__g_s_l_s + abcd * 675;
842 double const * restrict HRR_INT__g_s_m_s = INT__g_s_m_s + abcd * 825;
843 double const * restrict HRR_INT__g_s_n_s = INT__g_s_n_s + abcd * 990;
844 double const * restrict HRR_INT__g_s_o_s = INT__g_s_o_s + abcd * 1170;
845 double const * restrict HRR_INT__h_s_i_s = INT__h_s_i_s + abcd * 588;
846 double const * restrict HRR_INT__h_s_k_s = INT__h_s_k_s + abcd * 756;
847 double const * restrict HRR_INT__h_s_l_s = INT__h_s_l_s + abcd * 945;
848 double const * restrict HRR_INT__h_s_m_s = INT__h_s_m_s + abcd * 1155;
849 double const * restrict HRR_INT__h_s_n_s = INT__h_s_n_s + abcd * 1386;
850 double const * restrict HRR_INT__h_s_o_s = INT__h_s_o_s + abcd * 1638;
851 double * restrict HRR_INT__g_p_i_h = INT__g_p_i_h + real_abcd * 26460;
852
853 // form INT__g_p_i_s
854 HRR_J_g_p(
855 HRR_INT__g_p_i_s,
856 HRR_INT__g_s_i_s,
857 HRR_INT__h_s_i_s,
858 hAB, 28);
859
860 // form INT__g_p_k_s
861 HRR_J_g_p(
862 HRR_INT__g_p_k_s,
863 HRR_INT__g_s_k_s,
864 HRR_INT__h_s_k_s,
865 hAB, 36);
866
867 // form INT__g_p_l_s
868 HRR_J_g_p(
869 HRR_INT__g_p_l_s,
870 HRR_INT__g_s_l_s,
871 HRR_INT__h_s_l_s,
872 hAB, 45);
873
874 // form INT__g_p_m_s
875 HRR_J_g_p(
876 HRR_INT__g_p_m_s,
877 HRR_INT__g_s_m_s,
878 HRR_INT__h_s_m_s,
879 hAB, 55);
880
881 // form INT__g_p_n_s
882 HRR_J_g_p(
883 HRR_INT__g_p_n_s,
884 HRR_INT__g_s_n_s,
885 HRR_INT__h_s_n_s,
886 hAB, 66);
887
888 // form INT__g_p_o_s
889 HRR_J_g_p(
890 HRR_INT__g_p_o_s,
891 HRR_INT__g_s_o_s,
892 HRR_INT__h_s_o_s,
893 hAB, 78);
894
895 // form INT__g_p_i_p
896 ostei_general_hrr_L(4, 1, 6, 1, hCD, HRR_INT__g_p_k_s, HRR_INT__g_p_i_s, HRR_INT__g_p_i_p);
897
898 // form INT__g_p_k_p
899 ostei_general_hrr_L(4, 1, 7, 1, hCD, HRR_INT__g_p_l_s, HRR_INT__g_p_k_s, HRR_INT__g_p_k_p);
900
901 // form INT__g_p_l_p
902 ostei_general_hrr_L(4, 1, 8, 1, hCD, HRR_INT__g_p_m_s, HRR_INT__g_p_l_s, HRR_INT__g_p_l_p);
903
904 // form INT__g_p_m_p
905 ostei_general_hrr_L(4, 1, 9, 1, hCD, HRR_INT__g_p_n_s, HRR_INT__g_p_m_s, HRR_INT__g_p_m_p);
906
907 // form INT__g_p_n_p
908 ostei_general_hrr_L(4, 1, 10, 1, hCD, HRR_INT__g_p_o_s, HRR_INT__g_p_n_s, HRR_INT__g_p_n_p);
909
910 // form INT__g_p_i_d
911 ostei_general_hrr_L(4, 1, 6, 2, hCD, HRR_INT__g_p_k_p, HRR_INT__g_p_i_p, HRR_INT__g_p_i_d);
912
913 // form INT__g_p_k_d
914 ostei_general_hrr_L(4, 1, 7, 2, hCD, HRR_INT__g_p_l_p, HRR_INT__g_p_k_p, HRR_INT__g_p_k_d);
915
916 // form INT__g_p_l_d
917 ostei_general_hrr_L(4, 1, 8, 2, hCD, HRR_INT__g_p_m_p, HRR_INT__g_p_l_p, HRR_INT__g_p_l_d);
918
919 // form INT__g_p_m_d
920 ostei_general_hrr_L(4, 1, 9, 2, hCD, HRR_INT__g_p_n_p, HRR_INT__g_p_m_p, HRR_INT__g_p_m_d);
921
922 // form INT__g_p_i_f
923 ostei_general_hrr_L(4, 1, 6, 3, hCD, HRR_INT__g_p_k_d, HRR_INT__g_p_i_d, HRR_INT__g_p_i_f);
924
925 // form INT__g_p_k_f
926 ostei_general_hrr_L(4, 1, 7, 3, hCD, HRR_INT__g_p_l_d, HRR_INT__g_p_k_d, HRR_INT__g_p_k_f);
927
928 // form INT__g_p_l_f
929 ostei_general_hrr_L(4, 1, 8, 3, hCD, HRR_INT__g_p_m_d, HRR_INT__g_p_l_d, HRR_INT__g_p_l_f);
930
931 // form INT__g_p_i_g
932 ostei_general_hrr_L(4, 1, 6, 4, hCD, HRR_INT__g_p_k_f, HRR_INT__g_p_i_f, HRR_INT__g_p_i_g);
933
934 // form INT__g_p_k_g
935 ostei_general_hrr_L(4, 1, 7, 4, hCD, HRR_INT__g_p_l_f, HRR_INT__g_p_k_f, HRR_INT__g_p_k_g);
936
937 // form INT__g_p_i_h
938 ostei_general_hrr_L(4, 1, 6, 5, hCD, HRR_INT__g_p_k_g, HRR_INT__g_p_i_g, HRR_INT__g_p_i_h);
939
940
941 } // close HRR loop
942
943
944 } // close loop cdbatch
945
946 istart = iend;
947 } // close loop over ab
948
949 return P.nshell12_clip * Q.nshell12_clip;
950 }
951
ostei_p_g_i_h(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__p_g_i_h)952 int ostei_p_g_i_h(struct simint_multi_shellpair const P,
953 struct simint_multi_shellpair const Q,
954 double screen_tol,
955 double * const restrict work,
956 double * const restrict INT__p_g_i_h)
957 {
958 double P_AB[3*P.nshell12];
959 struct simint_multi_shellpair P_tmp = P;
960 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
961 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
962 P_tmp.AB_x = P_AB;
963 P_tmp.AB_y = P_AB + P.nshell12;
964 P_tmp.AB_z = P_AB + 2*P.nshell12;
965
966 for(int i = 0; i < P.nshell12; i++)
967 {
968 P_tmp.AB_x[i] = -P.AB_x[i];
969 P_tmp.AB_y[i] = -P.AB_y[i];
970 P_tmp.AB_z[i] = -P.AB_z[i];
971 }
972
973 int ret = ostei_g_p_i_h(P_tmp, Q, screen_tol, work, INT__p_g_i_h);
974 double buffer[26460] SIMINT_ALIGN_ARRAY_DBL;
975
976 for(int q = 0; q < ret; q++)
977 {
978 int idx = 0;
979 for(int a = 0; a < 3; ++a)
980 for(int b = 0; b < 15; ++b)
981 for(int c = 0; c < 28; ++c)
982 for(int d = 0; d < 21; ++d)
983 buffer[idx++] = INT__p_g_i_h[q*26460+b*1764+a*588+c*21+d];
984
985 memcpy(INT__p_g_i_h+q*26460, buffer, 26460*sizeof(double));
986 }
987
988 return ret;
989 }
990
ostei_g_p_h_i(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_p_h_i)991 int ostei_g_p_h_i(struct simint_multi_shellpair const P,
992 struct simint_multi_shellpair const Q,
993 double screen_tol,
994 double * const restrict work,
995 double * const restrict INT__g_p_h_i)
996 {
997 double Q_AB[3*Q.nshell12];
998 struct simint_multi_shellpair Q_tmp = Q;
999 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1000 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1001 Q_tmp.AB_x = Q_AB;
1002 Q_tmp.AB_y = Q_AB + Q.nshell12;
1003 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1004
1005 for(int i = 0; i < Q.nshell12; i++)
1006 {
1007 Q_tmp.AB_x[i] = -Q.AB_x[i];
1008 Q_tmp.AB_y[i] = -Q.AB_y[i];
1009 Q_tmp.AB_z[i] = -Q.AB_z[i];
1010 }
1011
1012 int ret = ostei_g_p_i_h(P, Q_tmp, screen_tol, work, INT__g_p_h_i);
1013 double buffer[26460] SIMINT_ALIGN_ARRAY_DBL;
1014
1015 for(int q = 0; q < ret; q++)
1016 {
1017 int idx = 0;
1018 for(int a = 0; a < 15; ++a)
1019 for(int b = 0; b < 3; ++b)
1020 for(int c = 0; c < 21; ++c)
1021 for(int d = 0; d < 28; ++d)
1022 buffer[idx++] = INT__g_p_h_i[q*26460+a*1764+b*588+d*21+c];
1023
1024 memcpy(INT__g_p_h_i+q*26460, buffer, 26460*sizeof(double));
1025 }
1026
1027 return ret;
1028 }
1029
ostei_p_g_h_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_g_h_i)1030 int ostei_p_g_h_i(struct simint_multi_shellpair const P,
1031 struct simint_multi_shellpair const Q,
1032 double screen_tol,
1033 double * const restrict work,
1034 double * const restrict INT__p_g_h_i)
1035 {
1036 double P_AB[3*P.nshell12];
1037 struct simint_multi_shellpair P_tmp = P;
1038 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
1039 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
1040 P_tmp.AB_x = P_AB;
1041 P_tmp.AB_y = P_AB + P.nshell12;
1042 P_tmp.AB_z = P_AB + 2*P.nshell12;
1043
1044 for(int i = 0; i < P.nshell12; i++)
1045 {
1046 P_tmp.AB_x[i] = -P.AB_x[i];
1047 P_tmp.AB_y[i] = -P.AB_y[i];
1048 P_tmp.AB_z[i] = -P.AB_z[i];
1049 }
1050
1051 double Q_AB[3*Q.nshell12];
1052 struct simint_multi_shellpair Q_tmp = Q;
1053 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1054 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1055 Q_tmp.AB_x = Q_AB;
1056 Q_tmp.AB_y = Q_AB + Q.nshell12;
1057 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1058
1059 for(int i = 0; i < Q.nshell12; i++)
1060 {
1061 Q_tmp.AB_x[i] = -Q.AB_x[i];
1062 Q_tmp.AB_y[i] = -Q.AB_y[i];
1063 Q_tmp.AB_z[i] = -Q.AB_z[i];
1064 }
1065
1066 int ret = ostei_g_p_i_h(P_tmp, Q_tmp, screen_tol, work, INT__p_g_h_i);
1067 double buffer[26460] SIMINT_ALIGN_ARRAY_DBL;
1068
1069 for(int q = 0; q < ret; q++)
1070 {
1071 int idx = 0;
1072 for(int a = 0; a < 3; ++a)
1073 for(int b = 0; b < 15; ++b)
1074 for(int c = 0; c < 21; ++c)
1075 for(int d = 0; d < 28; ++d)
1076 buffer[idx++] = INT__p_g_h_i[q*26460+b*1764+a*588+d*21+c];
1077
1078 memcpy(INT__p_g_h_i+q*26460, buffer, 26460*sizeof(double));
1079 }
1080
1081 return ret;
1082 }
1083
1084