1 #include "simint/boys/boys.h"
2 #include "simint/ostei/gen/ostei_generated.h"
3 #include "simint/vectorization/vectorization.h"
4 #include <math.h>
5 #include <string.h>
6
7
ostei_i_s_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__i_s_i_h)8 int ostei_i_s_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__i_s_i_h)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__i_s_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 ibra;
26
27 // partition workspace
28 double * const INT__i_s_i_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__i_s_k_s = work + (SIMINT_NSHELL_SIMD * 784);
30 double * const INT__i_s_l_s = work + (SIMINT_NSHELL_SIMD * 1792);
31 double * const INT__i_s_m_s = work + (SIMINT_NSHELL_SIMD * 3052);
32 double * const INT__i_s_n_s = work + (SIMINT_NSHELL_SIMD * 4592);
33 double * const INT__i_s_o_s = work + (SIMINT_NSHELL_SIMD * 6440);
34 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*8624);
35 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 18;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 69;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 165;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 315;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_h_s = primwork + 525;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_i_s = primwork + 798;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_k_s = primwork + 1134;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_l_s = primwork + 1530;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_m_s = primwork + 1980;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_n_s = primwork + 2475;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_o_s = primwork + 3003;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_p_s = primwork + 3549;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 3603;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_f_s = primwork + 3711;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_g_s = primwork + 3891;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_h_s = primwork + 4161;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_i_s = primwork + 4539;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_k_s = primwork + 5043;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_l_s = primwork + 5691;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_m_s = primwork + 6501;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_n_s = primwork + 7491;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_o_s = primwork + 8679;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 10083;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 10263;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_g_s = primwork + 10563;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_h_s = primwork + 11013;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_i_s = primwork + 11643;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_k_s = primwork + 12483;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_l_s = primwork + 13563;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_m_s = primwork + 14913;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_n_s = primwork + 16563;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_o_s = primwork + 18543;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 20883;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_g_s = primwork + 21283;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_h_s = primwork + 21883;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_i_s = primwork + 22723;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_k_s = primwork + 23843;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_l_s = primwork + 25283;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_m_s = primwork + 27083;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_n_s = primwork + 29283;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_o_s = primwork + 31923;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_g_s = primwork + 35043;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_h_s = primwork + 35718;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_i_s = primwork + 36663;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_k_s = primwork + 37923;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_l_s = primwork + 39543;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_m_s = primwork + 41568;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_n_s = primwork + 44043;
84 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_o_s = primwork + 47013;
85 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_h_s = primwork + 50523;
86 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_i_s = primwork + 51405;
87 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_k_s = primwork + 52581;
88 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_l_s = primwork + 54093;
89 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_m_s = primwork + 55983;
90 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_n_s = primwork + 58293;
91 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_o_s = primwork + 61065;
92 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_i_s = primwork + 64341;
93 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_k_s = primwork + 65125;
94 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_l_s = primwork + 66133;
95 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_m_s = primwork + 67393;
96 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_n_s = primwork + 68933;
97 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_o_s = primwork + 70781;
98 double * const hrrwork = (double *)(primwork + 72965);
99 double * const HRR_INT__i_s_i_p = hrrwork + 0;
100 double * const HRR_INT__i_s_i_d = hrrwork + 2352;
101 double * const HRR_INT__i_s_i_f = hrrwork + 7056;
102 double * const HRR_INT__i_s_i_g = hrrwork + 14896;
103 double * const HRR_INT__i_s_k_p = hrrwork + 26656;
104 double * const HRR_INT__i_s_k_d = hrrwork + 29680;
105 double * const HRR_INT__i_s_k_f = hrrwork + 35728;
106 double * const HRR_INT__i_s_k_g = hrrwork + 45808;
107 double * const HRR_INT__i_s_l_p = hrrwork + 60928;
108 double * const HRR_INT__i_s_l_d = hrrwork + 64708;
109 double * const HRR_INT__i_s_l_f = hrrwork + 72268;
110 double * const HRR_INT__i_s_m_p = hrrwork + 84868;
111 double * const HRR_INT__i_s_m_d = hrrwork + 89488;
112 double * const HRR_INT__i_s_n_p = hrrwork + 98728;
113
114
115 // Create constants
116 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
117 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
118 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
119 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
120 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
121 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
122 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
123 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
124 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
125 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
126 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
127 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
128
129
130 ////////////////////////////////////////
131 // Loop over shells and primitives
132 ////////////////////////////////////////
133
134 real_abcd = 0;
135 istart = 0;
136 for(ab = 0; ab < P.nshell12_clip; ++ab)
137 {
138 const int iend = istart + P.nprim12[ab];
139
140 cd = 0;
141 jstart = 0;
142
143 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
144 {
145 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
146 int jend = jstart;
147 for(i = 0; i < nshellbatch; i++)
148 jend += Q.nprim12[cd+i];
149
150 // Clear the beginning of the workspace (where we are accumulating integrals)
151 memset(work, 0, SIMINT_NSHELL_SIMD * 8624 * sizeof(double));
152 abcd = 0;
153
154
155 for(i = istart; i < iend; ++i)
156 {
157 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
158
159 if(check_screen)
160 {
161 // Skip this whole thing if always insignificant
162 if((P.screen[i] * Q.screen_max) < screen_tol)
163 continue;
164 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
165 }
166
167 icd = 0;
168 iprimcd = 0;
169 nprim_icd = Q.nprim12[cd];
170 double * restrict PRIM_PTR_INT__i_s_i_s = INT__i_s_i_s + abcd * 784;
171 double * restrict PRIM_PTR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
172 double * restrict PRIM_PTR_INT__i_s_l_s = INT__i_s_l_s + abcd * 1260;
173 double * restrict PRIM_PTR_INT__i_s_m_s = INT__i_s_m_s + abcd * 1540;
174 double * restrict PRIM_PTR_INT__i_s_n_s = INT__i_s_n_s + abcd * 1848;
175 double * restrict PRIM_PTR_INT__i_s_o_s = INT__i_s_o_s + abcd * 2184;
176
177
178
179 // Load these one per loop over i
180 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
181 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
182 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
183
184 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
185
186 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
187 {
188 // calculate the shell offsets
189 // these are the offset from the shell pointed to by cd
190 // for each element
191 int shelloffsets[SIMINT_SIMD_LEN] = {0};
192 int lastoffset = 0;
193 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
194
195 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
196 {
197 // Handle if the first element of the vector is a new shell
198 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
199 {
200 nprim_icd += Q.nprim12[cd + (++icd)];
201 PRIM_PTR_INT__i_s_i_s += 784;
202 PRIM_PTR_INT__i_s_k_s += 1008;
203 PRIM_PTR_INT__i_s_l_s += 1260;
204 PRIM_PTR_INT__i_s_m_s += 1540;
205 PRIM_PTR_INT__i_s_n_s += 1848;
206 PRIM_PTR_INT__i_s_o_s += 2184;
207 }
208 iprimcd++;
209 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
210 {
211 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
212 {
213 shelloffsets[n] = shelloffsets[n-1] + 1;
214 lastoffset++;
215 nprim_icd += Q.nprim12[cd + (++icd)];
216 }
217 else
218 shelloffsets[n] = shelloffsets[n-1];
219 iprimcd++;
220 }
221 }
222 else
223 iprimcd += SIMINT_SIMD_LEN;
224
225 // Do we have to compute this vector (or has it been screened out)?
226 // (not_screened != 0 means we have to do this vector)
227 if(check_screen)
228 {
229 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
230 if(vmax < screen_tol)
231 {
232 PRIM_PTR_INT__i_s_i_s += lastoffset*784;
233 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
234 PRIM_PTR_INT__i_s_l_s += lastoffset*1260;
235 PRIM_PTR_INT__i_s_m_s += lastoffset*1540;
236 PRIM_PTR_INT__i_s_n_s += lastoffset*1848;
237 PRIM_PTR_INT__i_s_o_s += lastoffset*2184;
238 continue;
239 }
240 }
241
242 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
243 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
244 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
245 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
246
247
248 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
249 SIMINT_DBLTYPE PQ[3];
250 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
251 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
252 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
253 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
254 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
255 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
256
257 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
258 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
259 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
260 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
261 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
262 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
263 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
264
265 // NOTE: Minus sign!
266 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
267 SIMINT_DBLTYPE aop_PQ[3];
268 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
269 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
270 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
271
272 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
273 SIMINT_DBLTYPE aoq_PQ[3];
274 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
275 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
276 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
277 // Put a minus sign here so we don't have to in RR routines
278 a_over_q = SIMINT_NEG(a_over_q);
279
280
281 //////////////////////////////////////////////
282 // Fjt function section
283 // Maximum v value: 17
284 //////////////////////////////////////////////
285 // The parameter to the Fjt function
286 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
287
288
289 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
290
291
292 boys_F_split(PRIM_INT__s_s_s_s, F_x, 17);
293 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
294 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
295 for(n = 0; n <= 17; n++)
296 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
297
298 //////////////////////////////////////////////
299 // Primitive integrals: Vertical recurrance
300 //////////////////////////////////////////////
301
302 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
303 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
304 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
305 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
306 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
307 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
308 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
309 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
310 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
311 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
312 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
313 const SIMINT_DBLTYPE vrr_const_7_over_2q = SIMINT_MUL(const_7, one_over_2q);
314 const SIMINT_DBLTYPE vrr_const_8_over_2q = SIMINT_MUL(const_8, one_over_2q);
315 const SIMINT_DBLTYPE vrr_const_9_over_2q = SIMINT_MUL(const_9, one_over_2q);
316 const SIMINT_DBLTYPE vrr_const_10_over_2q = SIMINT_MUL(const_10, one_over_2q);
317 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
318 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
319 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
320 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
321 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
322 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
323 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
324 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
325 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
326 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
327 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
328
329
330
331 // Forming PRIM_INT__s_s_p_s[17 * 3];
332 for(n = 0; n < 17; ++n) // loop over orders of auxiliary function
333 {
334
335 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
336 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]);
337
338 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
339 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]);
340
341 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
342 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]);
343
344 }
345
346
347
348 // Forming PRIM_INT__s_s_d_s[16 * 6];
349 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
350 {
351
352 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
353 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]);
354 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]);
355
356 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
357 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]);
358
359 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
360 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]);
361
362 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
363 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]);
364 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]);
365
366 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
367 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]);
368
369 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
370 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]);
371 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]);
372
373 }
374
375
376
377 // Forming PRIM_INT__s_s_f_s[15 * 10];
378 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
379 {
380
381 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
382 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]);
383 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]);
384
385 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
386 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]);
387
388 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
389 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]);
390
391 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
392 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]);
393
394 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
395 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]);
396
397 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
398 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]);
399
400 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
401 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]);
402 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]);
403
404 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
405 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]);
406
407 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
408 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]);
409
410 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
411 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]);
412 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]);
413
414 }
415
416
417 VRR_K_s_s_g_s(
418 PRIM_INT__s_s_g_s,
419 PRIM_INT__s_s_f_s,
420 PRIM_INT__s_s_d_s,
421 Q_PA,
422 a_over_q,
423 aoq_PQ,
424 one_over_2q,
425 14);
426
427
428 VRR_K_s_s_h_s(
429 PRIM_INT__s_s_h_s,
430 PRIM_INT__s_s_g_s,
431 PRIM_INT__s_s_f_s,
432 Q_PA,
433 a_over_q,
434 aoq_PQ,
435 one_over_2q,
436 13);
437
438
439 ostei_general_vrr1_K(6, 12,
440 one_over_2q, a_over_q, aoq_PQ, Q_PA,
441 PRIM_INT__s_s_h_s, PRIM_INT__s_s_g_s, PRIM_INT__s_s_i_s);
442
443
444 ostei_general_vrr_I(1, 0, 6, 0, 6,
445 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
446 PRIM_INT__s_s_i_s, NULL, NULL, PRIM_INT__s_s_h_s, NULL, PRIM_INT__p_s_i_s);
447
448
449 ostei_general_vrr_I(1, 0, 5, 0, 6,
450 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
451 PRIM_INT__s_s_h_s, NULL, NULL, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_h_s);
452
453
454 ostei_general_vrr_I(2, 0, 6, 0, 5,
455 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
456 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);
457
458
459 VRR_I_p_s_g_s(
460 PRIM_INT__p_s_g_s,
461 PRIM_INT__s_s_g_s,
462 PRIM_INT__s_s_f_s,
463 P_PA,
464 aop_PQ,
465 one_over_2pq,
466 6);
467
468
469 ostei_general_vrr_I(2, 0, 5, 0, 5,
470 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
471 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);
472
473
474 ostei_general_vrr_I(3, 0, 6, 0, 4,
475 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
476 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);
477
478
479 VRR_I_p_s_f_s(
480 PRIM_INT__p_s_f_s,
481 PRIM_INT__s_s_f_s,
482 PRIM_INT__s_s_d_s,
483 P_PA,
484 aop_PQ,
485 one_over_2pq,
486 6);
487
488
489 ostei_general_vrr_I(2, 0, 4, 0, 5,
490 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
491 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);
492
493
494 ostei_general_vrr_I(3, 0, 5, 0, 4,
495 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
496 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);
497
498
499 ostei_general_vrr_I(4, 0, 6, 0, 3,
500 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
501 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);
502
503
504
505 // Forming PRIM_INT__p_s_d_s[6 * 18];
506 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
507 {
508
509 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
510 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]);
511 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]);
512
513 PRIM_INT__p_s_d_s[n * 18 + 1] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 1]);
514 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]);
515 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]);
516
517 PRIM_INT__p_s_d_s[n * 18 + 2] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 2]);
518 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]);
519 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]);
520
521 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
522 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]);
523
524 PRIM_INT__p_s_d_s[n * 18 + 4] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 4]);
525 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]);
526
527 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
528 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]);
529
530 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
531 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]);
532
533 PRIM_INT__p_s_d_s[n * 18 + 7] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 1]);
534 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]);
535 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]);
536
537 PRIM_INT__p_s_d_s[n * 18 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 2]);
538 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]);
539
540 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
541 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]);
542 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]);
543
544 PRIM_INT__p_s_d_s[n * 18 + 10] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 4]);
545 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]);
546 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]);
547
548 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
549 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]);
550
551 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
552 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]);
553
554 PRIM_INT__p_s_d_s[n * 18 + 13] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
555 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]);
556
557 PRIM_INT__p_s_d_s[n * 18 + 14] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 2]);
558 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]);
559 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]);
560
561 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
562 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]);
563
564 PRIM_INT__p_s_d_s[n * 18 + 16] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 4]);
565 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]);
566 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]);
567
568 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
569 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]);
570 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]);
571
572 }
573
574
575 VRR_I_d_s_f_s(
576 PRIM_INT__d_s_f_s,
577 PRIM_INT__p_s_f_s,
578 PRIM_INT__s_s_f_s,
579 PRIM_INT__p_s_d_s,
580 P_PA,
581 a_over_p,
582 aop_PQ,
583 one_over_2p,
584 one_over_2pq,
585 5);
586
587
588 ostei_general_vrr_I(3, 0, 4, 0, 4,
589 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
590 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);
591
592
593 ostei_general_vrr_I(4, 0, 5, 0, 3,
594 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
595 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);
596
597
598 ostei_general_vrr_I(5, 0, 6, 0, 2,
599 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
600 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);
601
602
603
604 // Forming PRIM_INT__p_s_p_s[6 * 9];
605 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
606 {
607
608 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
609 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 0]);
610 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]);
611
612 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_p_s[n * 3 + 1]);
613 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 1]);
614
615 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_p_s[n * 3 + 2]);
616 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 2]);
617
618 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
619 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 3]);
620
621 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
622 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 4]);
623 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]);
624
625 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_p_s[n * 3 + 2]);
626 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 5]);
627
628 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
629 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 6]);
630
631 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
632 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 7]);
633
634 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
635 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 8]);
636 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]);
637
638 }
639
640
641 VRR_I_d_s_d_s(
642 PRIM_INT__d_s_d_s,
643 PRIM_INT__p_s_d_s,
644 PRIM_INT__s_s_d_s,
645 PRIM_INT__p_s_p_s,
646 P_PA,
647 a_over_p,
648 aop_PQ,
649 one_over_2p,
650 one_over_2pq,
651 5);
652
653
654 ostei_general_vrr_I(3, 0, 3, 0, 4,
655 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
656 PRIM_INT__d_s_f_s, PRIM_INT__p_s_f_s, NULL, PRIM_INT__d_s_d_s, NULL, PRIM_INT__f_s_f_s);
657
658
659 ostei_general_vrr_I(4, 0, 4, 0, 3,
660 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
661 PRIM_INT__f_s_g_s, PRIM_INT__d_s_g_s, NULL, PRIM_INT__f_s_f_s, NULL, PRIM_INT__g_s_g_s);
662
663
664 ostei_general_vrr_I(5, 0, 5, 0, 2,
665 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
666 PRIM_INT__g_s_h_s, PRIM_INT__f_s_h_s, NULL, PRIM_INT__g_s_g_s, NULL, PRIM_INT__h_s_h_s);
667
668
669 ostei_general_vrr_I(6, 0, 6, 0, 1,
670 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
671 PRIM_INT__h_s_i_s, PRIM_INT__g_s_i_s, NULL, PRIM_INT__h_s_h_s, NULL, PRIM_INT__i_s_i_s);
672
673
674 ostei_general_vrr1_K(7, 11,
675 one_over_2q, a_over_q, aoq_PQ, Q_PA,
676 PRIM_INT__s_s_i_s, PRIM_INT__s_s_h_s, PRIM_INT__s_s_k_s);
677
678
679 ostei_general_vrr_I(1, 0, 7, 0, 6,
680 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
681 PRIM_INT__s_s_k_s, NULL, NULL, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_k_s);
682
683
684 ostei_general_vrr_I(2, 0, 7, 0, 5,
685 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
686 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);
687
688
689 ostei_general_vrr_I(3, 0, 7, 0, 4,
690 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
691 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);
692
693
694 ostei_general_vrr_I(4, 0, 7, 0, 3,
695 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
696 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);
697
698
699 ostei_general_vrr_I(5, 0, 7, 0, 2,
700 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
701 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);
702
703
704 ostei_general_vrr_I(6, 0, 7, 0, 1,
705 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
706 PRIM_INT__h_s_k_s, PRIM_INT__g_s_k_s, NULL, PRIM_INT__h_s_i_s, NULL, PRIM_INT__i_s_k_s);
707
708
709 ostei_general_vrr1_K(8, 10,
710 one_over_2q, a_over_q, aoq_PQ, Q_PA,
711 PRIM_INT__s_s_k_s, PRIM_INT__s_s_i_s, PRIM_INT__s_s_l_s);
712
713
714 ostei_general_vrr_I(1, 0, 8, 0, 6,
715 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
716 PRIM_INT__s_s_l_s, NULL, NULL, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_l_s);
717
718
719 ostei_general_vrr_I(2, 0, 8, 0, 5,
720 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
721 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);
722
723
724 ostei_general_vrr_I(3, 0, 8, 0, 4,
725 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
726 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);
727
728
729 ostei_general_vrr_I(4, 0, 8, 0, 3,
730 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
731 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);
732
733
734 ostei_general_vrr_I(5, 0, 8, 0, 2,
735 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
736 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);
737
738
739 ostei_general_vrr_I(6, 0, 8, 0, 1,
740 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
741 PRIM_INT__h_s_l_s, PRIM_INT__g_s_l_s, NULL, PRIM_INT__h_s_k_s, NULL, PRIM_INT__i_s_l_s);
742
743
744 ostei_general_vrr1_K(9, 9,
745 one_over_2q, a_over_q, aoq_PQ, Q_PA,
746 PRIM_INT__s_s_l_s, PRIM_INT__s_s_k_s, PRIM_INT__s_s_m_s);
747
748
749 ostei_general_vrr_I(1, 0, 9, 0, 6,
750 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
751 PRIM_INT__s_s_m_s, NULL, NULL, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_m_s);
752
753
754 ostei_general_vrr_I(2, 0, 9, 0, 5,
755 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
756 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);
757
758
759 ostei_general_vrr_I(3, 0, 9, 0, 4,
760 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
761 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);
762
763
764 ostei_general_vrr_I(4, 0, 9, 0, 3,
765 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
766 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);
767
768
769 ostei_general_vrr_I(5, 0, 9, 0, 2,
770 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
771 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);
772
773
774 ostei_general_vrr_I(6, 0, 9, 0, 1,
775 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
776 PRIM_INT__h_s_m_s, PRIM_INT__g_s_m_s, NULL, PRIM_INT__h_s_l_s, NULL, PRIM_INT__i_s_m_s);
777
778
779 ostei_general_vrr1_K(10, 8,
780 one_over_2q, a_over_q, aoq_PQ, Q_PA,
781 PRIM_INT__s_s_m_s, PRIM_INT__s_s_l_s, PRIM_INT__s_s_n_s);
782
783
784 ostei_general_vrr_I(1, 0, 10, 0, 6,
785 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
786 PRIM_INT__s_s_n_s, NULL, NULL, PRIM_INT__s_s_m_s, NULL, PRIM_INT__p_s_n_s);
787
788
789 ostei_general_vrr_I(2, 0, 10, 0, 5,
790 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
791 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);
792
793
794 ostei_general_vrr_I(3, 0, 10, 0, 4,
795 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
796 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);
797
798
799 ostei_general_vrr_I(4, 0, 10, 0, 3,
800 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
801 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);
802
803
804 ostei_general_vrr_I(5, 0, 10, 0, 2,
805 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
806 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);
807
808
809 ostei_general_vrr_I(6, 0, 10, 0, 1,
810 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
811 PRIM_INT__h_s_n_s, PRIM_INT__g_s_n_s, NULL, PRIM_INT__h_s_m_s, NULL, PRIM_INT__i_s_n_s);
812
813
814 ostei_general_vrr1_K(11, 7,
815 one_over_2q, a_over_q, aoq_PQ, Q_PA,
816 PRIM_INT__s_s_n_s, PRIM_INT__s_s_m_s, PRIM_INT__s_s_o_s);
817
818
819 ostei_general_vrr_I(1, 0, 11, 0, 6,
820 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
821 PRIM_INT__s_s_o_s, NULL, NULL, PRIM_INT__s_s_n_s, NULL, PRIM_INT__p_s_o_s);
822
823
824 ostei_general_vrr_I(2, 0, 11, 0, 5,
825 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
826 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);
827
828
829 ostei_general_vrr_I(3, 0, 11, 0, 4,
830 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
831 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);
832
833
834 ostei_general_vrr_I(4, 0, 11, 0, 3,
835 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
836 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);
837
838
839 ostei_general_vrr_I(5, 0, 11, 0, 2,
840 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
841 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);
842
843
844 ostei_general_vrr_I(6, 0, 11, 0, 1,
845 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
846 PRIM_INT__h_s_o_s, PRIM_INT__g_s_o_s, NULL, PRIM_INT__h_s_n_s, NULL, PRIM_INT__i_s_o_s);
847
848
849
850
851 ////////////////////////////////////
852 // Accumulate contracted integrals
853 ////////////////////////////////////
854 if(lastoffset == 0)
855 {
856 contract_all(784, PRIM_INT__i_s_i_s, PRIM_PTR_INT__i_s_i_s);
857 contract_all(1008, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
858 contract_all(1260, PRIM_INT__i_s_l_s, PRIM_PTR_INT__i_s_l_s);
859 contract_all(1540, PRIM_INT__i_s_m_s, PRIM_PTR_INT__i_s_m_s);
860 contract_all(1848, PRIM_INT__i_s_n_s, PRIM_PTR_INT__i_s_n_s);
861 contract_all(2184, PRIM_INT__i_s_o_s, PRIM_PTR_INT__i_s_o_s);
862 }
863 else
864 {
865 contract(784, shelloffsets, PRIM_INT__i_s_i_s, PRIM_PTR_INT__i_s_i_s);
866 contract(1008, shelloffsets, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
867 contract(1260, shelloffsets, PRIM_INT__i_s_l_s, PRIM_PTR_INT__i_s_l_s);
868 contract(1540, shelloffsets, PRIM_INT__i_s_m_s, PRIM_PTR_INT__i_s_m_s);
869 contract(1848, shelloffsets, PRIM_INT__i_s_n_s, PRIM_PTR_INT__i_s_n_s);
870 contract(2184, shelloffsets, PRIM_INT__i_s_o_s, PRIM_PTR_INT__i_s_o_s);
871 PRIM_PTR_INT__i_s_i_s += lastoffset*784;
872 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
873 PRIM_PTR_INT__i_s_l_s += lastoffset*1260;
874 PRIM_PTR_INT__i_s_m_s += lastoffset*1540;
875 PRIM_PTR_INT__i_s_n_s += lastoffset*1848;
876 PRIM_PTR_INT__i_s_o_s += lastoffset*2184;
877 }
878
879 } // close loop over j
880 } // close loop over i
881
882 //Advance to the next batch
883 jstart = SIMINT_SIMD_ROUND(jend);
884
885 //////////////////////////////////////////////
886 // Contracted integrals: Horizontal recurrance
887 //////////////////////////////////////////////
888
889
890
891
892 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
893 {
894 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
895
896 // set up HRR pointers
897 double const * restrict HRR_INT__i_s_i_s = INT__i_s_i_s + abcd * 784;
898 double const * restrict HRR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
899 double const * restrict HRR_INT__i_s_l_s = INT__i_s_l_s + abcd * 1260;
900 double const * restrict HRR_INT__i_s_m_s = INT__i_s_m_s + abcd * 1540;
901 double const * restrict HRR_INT__i_s_n_s = INT__i_s_n_s + abcd * 1848;
902 double const * restrict HRR_INT__i_s_o_s = INT__i_s_o_s + abcd * 2184;
903 double * restrict HRR_INT__i_s_i_h = INT__i_s_i_h + real_abcd * 16464;
904
905 // form INT__i_s_i_p
906 ostei_general_hrr_L(6, 0, 6, 1, hCD, HRR_INT__i_s_k_s, HRR_INT__i_s_i_s, HRR_INT__i_s_i_p);
907
908 // form INT__i_s_k_p
909 ostei_general_hrr_L(6, 0, 7, 1, hCD, HRR_INT__i_s_l_s, HRR_INT__i_s_k_s, HRR_INT__i_s_k_p);
910
911 // form INT__i_s_l_p
912 ostei_general_hrr_L(6, 0, 8, 1, hCD, HRR_INT__i_s_m_s, HRR_INT__i_s_l_s, HRR_INT__i_s_l_p);
913
914 // form INT__i_s_m_p
915 ostei_general_hrr_L(6, 0, 9, 1, hCD, HRR_INT__i_s_n_s, HRR_INT__i_s_m_s, HRR_INT__i_s_m_p);
916
917 // form INT__i_s_n_p
918 ostei_general_hrr_L(6, 0, 10, 1, hCD, HRR_INT__i_s_o_s, HRR_INT__i_s_n_s, HRR_INT__i_s_n_p);
919
920 // form INT__i_s_i_d
921 ostei_general_hrr_L(6, 0, 6, 2, hCD, HRR_INT__i_s_k_p, HRR_INT__i_s_i_p, HRR_INT__i_s_i_d);
922
923 // form INT__i_s_k_d
924 ostei_general_hrr_L(6, 0, 7, 2, hCD, HRR_INT__i_s_l_p, HRR_INT__i_s_k_p, HRR_INT__i_s_k_d);
925
926 // form INT__i_s_l_d
927 ostei_general_hrr_L(6, 0, 8, 2, hCD, HRR_INT__i_s_m_p, HRR_INT__i_s_l_p, HRR_INT__i_s_l_d);
928
929 // form INT__i_s_m_d
930 ostei_general_hrr_L(6, 0, 9, 2, hCD, HRR_INT__i_s_n_p, HRR_INT__i_s_m_p, HRR_INT__i_s_m_d);
931
932 // form INT__i_s_i_f
933 ostei_general_hrr_L(6, 0, 6, 3, hCD, HRR_INT__i_s_k_d, HRR_INT__i_s_i_d, HRR_INT__i_s_i_f);
934
935 // form INT__i_s_k_f
936 ostei_general_hrr_L(6, 0, 7, 3, hCD, HRR_INT__i_s_l_d, HRR_INT__i_s_k_d, HRR_INT__i_s_k_f);
937
938 // form INT__i_s_l_f
939 ostei_general_hrr_L(6, 0, 8, 3, hCD, HRR_INT__i_s_m_d, HRR_INT__i_s_l_d, HRR_INT__i_s_l_f);
940
941 // form INT__i_s_i_g
942 ostei_general_hrr_L(6, 0, 6, 4, hCD, HRR_INT__i_s_k_f, HRR_INT__i_s_i_f, HRR_INT__i_s_i_g);
943
944 // form INT__i_s_k_g
945 ostei_general_hrr_L(6, 0, 7, 4, hCD, HRR_INT__i_s_l_f, HRR_INT__i_s_k_f, HRR_INT__i_s_k_g);
946
947 // form INT__i_s_i_h
948 ostei_general_hrr_L(6, 0, 6, 5, hCD, HRR_INT__i_s_k_g, HRR_INT__i_s_i_g, HRR_INT__i_s_i_h);
949
950
951 } // close HRR loop
952
953
954 } // close loop cdbatch
955
956 istart = iend;
957 } // close loop over ab
958
959 return P.nshell12_clip * Q.nshell12_clip;
960 }
961
ostei_s_i_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__s_i_i_h)962 int ostei_s_i_i_h(struct simint_multi_shellpair const P,
963 struct simint_multi_shellpair const Q,
964 double screen_tol,
965 double * const restrict work,
966 double * const restrict INT__s_i_i_h)
967 {
968 double P_AB[3*P.nshell12];
969 struct simint_multi_shellpair P_tmp = P;
970 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
971 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
972 P_tmp.AB_x = P_AB;
973 P_tmp.AB_y = P_AB + P.nshell12;
974 P_tmp.AB_z = P_AB + 2*P.nshell12;
975
976 for(int i = 0; i < P.nshell12; i++)
977 {
978 P_tmp.AB_x[i] = -P.AB_x[i];
979 P_tmp.AB_y[i] = -P.AB_y[i];
980 P_tmp.AB_z[i] = -P.AB_z[i];
981 }
982
983 int ret = ostei_i_s_i_h(P_tmp, Q, screen_tol, work, INT__s_i_i_h);
984 double buffer[16464] SIMINT_ALIGN_ARRAY_DBL;
985
986 for(int q = 0; q < ret; q++)
987 {
988 int idx = 0;
989 for(int a = 0; a < 1; ++a)
990 for(int b = 0; b < 28; ++b)
991 for(int c = 0; c < 28; ++c)
992 for(int d = 0; d < 21; ++d)
993 buffer[idx++] = INT__s_i_i_h[q*16464+b*588+a*588+c*21+d];
994
995 memcpy(INT__s_i_i_h+q*16464, buffer, 16464*sizeof(double));
996 }
997
998 return ret;
999 }
1000
ostei_i_s_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__i_s_h_i)1001 int ostei_i_s_h_i(struct simint_multi_shellpair const P,
1002 struct simint_multi_shellpair const Q,
1003 double screen_tol,
1004 double * const restrict work,
1005 double * const restrict INT__i_s_h_i)
1006 {
1007 double Q_AB[3*Q.nshell12];
1008 struct simint_multi_shellpair Q_tmp = Q;
1009 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1010 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1011 Q_tmp.AB_x = Q_AB;
1012 Q_tmp.AB_y = Q_AB + Q.nshell12;
1013 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1014
1015 for(int i = 0; i < Q.nshell12; i++)
1016 {
1017 Q_tmp.AB_x[i] = -Q.AB_x[i];
1018 Q_tmp.AB_y[i] = -Q.AB_y[i];
1019 Q_tmp.AB_z[i] = -Q.AB_z[i];
1020 }
1021
1022 int ret = ostei_i_s_i_h(P, Q_tmp, screen_tol, work, INT__i_s_h_i);
1023 double buffer[16464] SIMINT_ALIGN_ARRAY_DBL;
1024
1025 for(int q = 0; q < ret; q++)
1026 {
1027 int idx = 0;
1028 for(int a = 0; a < 28; ++a)
1029 for(int b = 0; b < 1; ++b)
1030 for(int c = 0; c < 21; ++c)
1031 for(int d = 0; d < 28; ++d)
1032 buffer[idx++] = INT__i_s_h_i[q*16464+a*588+b*588+d*21+c];
1033
1034 memcpy(INT__i_s_h_i+q*16464, buffer, 16464*sizeof(double));
1035 }
1036
1037 return ret;
1038 }
1039
ostei_s_i_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__s_i_h_i)1040 int ostei_s_i_h_i(struct simint_multi_shellpair const P,
1041 struct simint_multi_shellpair const Q,
1042 double screen_tol,
1043 double * const restrict work,
1044 double * const restrict INT__s_i_h_i)
1045 {
1046 double P_AB[3*P.nshell12];
1047 struct simint_multi_shellpair P_tmp = P;
1048 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
1049 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
1050 P_tmp.AB_x = P_AB;
1051 P_tmp.AB_y = P_AB + P.nshell12;
1052 P_tmp.AB_z = P_AB + 2*P.nshell12;
1053
1054 for(int i = 0; i < P.nshell12; i++)
1055 {
1056 P_tmp.AB_x[i] = -P.AB_x[i];
1057 P_tmp.AB_y[i] = -P.AB_y[i];
1058 P_tmp.AB_z[i] = -P.AB_z[i];
1059 }
1060
1061 double Q_AB[3*Q.nshell12];
1062 struct simint_multi_shellpair Q_tmp = Q;
1063 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1064 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1065 Q_tmp.AB_x = Q_AB;
1066 Q_tmp.AB_y = Q_AB + Q.nshell12;
1067 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1068
1069 for(int i = 0; i < Q.nshell12; i++)
1070 {
1071 Q_tmp.AB_x[i] = -Q.AB_x[i];
1072 Q_tmp.AB_y[i] = -Q.AB_y[i];
1073 Q_tmp.AB_z[i] = -Q.AB_z[i];
1074 }
1075
1076 int ret = ostei_i_s_i_h(P_tmp, Q_tmp, screen_tol, work, INT__s_i_h_i);
1077 double buffer[16464] SIMINT_ALIGN_ARRAY_DBL;
1078
1079 for(int q = 0; q < ret; q++)
1080 {
1081 int idx = 0;
1082 for(int a = 0; a < 1; ++a)
1083 for(int b = 0; b < 28; ++b)
1084 for(int c = 0; c < 21; ++c)
1085 for(int d = 0; d < 28; ++d)
1086 buffer[idx++] = INT__s_i_h_i[q*16464+b*588+a*588+d*21+c];
1087
1088 memcpy(INT__s_i_h_i+q*16464, buffer, 16464*sizeof(double));
1089 }
1090
1091 return ret;
1092 }
1093
1094