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_f_k_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_f_k_d)8 int ostei_g_f_k_d(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_f_k_d)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__g_f_k_d);
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_k_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__g_s_l_s = work + (SIMINT_NSHELL_SIMD * 540);
31 double * const INT__g_s_m_s = work + (SIMINT_NSHELL_SIMD * 1215);
32 double * const INT__h_s_k_s = work + (SIMINT_NSHELL_SIMD * 2040);
33 double * const INT__h_s_l_s = work + (SIMINT_NSHELL_SIMD * 2796);
34 double * const INT__h_s_m_s = work + (SIMINT_NSHELL_SIMD * 3741);
35 double * const INT__i_s_k_s = work + (SIMINT_NSHELL_SIMD * 4896);
36 double * const INT__i_s_l_s = work + (SIMINT_NSHELL_SIMD * 5904);
37 double * const INT__i_s_m_s = work + (SIMINT_NSHELL_SIMD * 7164);
38 double * const INT__k_s_k_s = work + (SIMINT_NSHELL_SIMD * 8704);
39 double * const INT__k_s_l_s = work + (SIMINT_NSHELL_SIMD * 10000);
40 double * const INT__k_s_m_s = work + (SIMINT_NSHELL_SIMD * 11620);
41 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*13600);
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__p_s_p_s = primwork + 2255;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 2318;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_f_s = primwork + 2444;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_g_s = primwork + 2654;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_h_s = primwork + 2969;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_i_s = primwork + 3410;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_k_s = primwork + 3998;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_l_s = primwork + 4754;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_m_s = primwork + 5699;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 6854;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 7070;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_g_s = primwork + 7430;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_h_s = primwork + 7970;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_i_s = primwork + 8726;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_k_s = primwork + 9734;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_l_s = primwork + 11030;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_m_s = primwork + 12650;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 14630;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_g_s = primwork + 15130;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_h_s = primwork + 15880;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_i_s = primwork + 16930;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_k_s = primwork + 18330;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_l_s = primwork + 20130;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_m_s = primwork + 22380;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_g_s = primwork + 25130;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_h_s = primwork + 26030;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_i_s = primwork + 27290;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_k_s = primwork + 28970;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_l_s = primwork + 31130;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_m_s = primwork + 33830;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_h_s = primwork + 37130;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_i_s = primwork + 38453;
84 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_k_s = primwork + 40217;
85 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_l_s = primwork + 42485;
86 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_m_s = primwork + 45320;
87 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_i_s = primwork + 48785;
88 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_k_s = primwork + 50353;
89 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_l_s = primwork + 52369;
90 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_m_s = primwork + 54889;
91 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_k_s = primwork + 57969;
92 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_l_s = primwork + 59265;
93 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_m_s = primwork + 60885;
94 double * const hrrwork = (double *)(primwork + 62865);
95 double * const HRR_INT__g_p_k_s = hrrwork + 0;
96 double * const HRR_INT__g_p_l_s = hrrwork + 1620;
97 double * const HRR_INT__g_p_m_s = hrrwork + 3645;
98 double * const HRR_INT__g_d_k_s = hrrwork + 6120;
99 double * const HRR_INT__g_d_l_s = hrrwork + 9360;
100 double * const HRR_INT__g_d_m_s = hrrwork + 13410;
101 double * const HRR_INT__g_f_k_s = hrrwork + 18360;
102 double * const HRR_INT__g_f_k_p = hrrwork + 23760;
103 double * const HRR_INT__g_f_l_s = hrrwork + 39960;
104 double * const HRR_INT__g_f_l_p = hrrwork + 46710;
105 double * const HRR_INT__g_f_m_s = hrrwork + 66960;
106 double * const HRR_INT__h_p_k_s = hrrwork + 75210;
107 double * const HRR_INT__h_p_l_s = hrrwork + 77478;
108 double * const HRR_INT__h_p_m_s = hrrwork + 80313;
109 double * const HRR_INT__h_d_k_s = hrrwork + 83778;
110 double * const HRR_INT__h_d_l_s = hrrwork + 88314;
111 double * const HRR_INT__h_d_m_s = hrrwork + 93984;
112 double * const HRR_INT__i_p_k_s = hrrwork + 100914;
113 double * const HRR_INT__i_p_l_s = hrrwork + 103938;
114 double * const HRR_INT__i_p_m_s = hrrwork + 107718;
115
116
117 // Create constants
118 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
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 * 13600 * 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__g_s_k_s = INT__g_s_k_s + abcd * 540;
171 double * restrict PRIM_PTR_INT__g_s_l_s = INT__g_s_l_s + abcd * 675;
172 double * restrict PRIM_PTR_INT__g_s_m_s = INT__g_s_m_s + abcd * 825;
173 double * restrict PRIM_PTR_INT__h_s_k_s = INT__h_s_k_s + abcd * 756;
174 double * restrict PRIM_PTR_INT__h_s_l_s = INT__h_s_l_s + abcd * 945;
175 double * restrict PRIM_PTR_INT__h_s_m_s = INT__h_s_m_s + abcd * 1155;
176 double * restrict PRIM_PTR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
177 double * restrict PRIM_PTR_INT__i_s_l_s = INT__i_s_l_s + abcd * 1260;
178 double * restrict PRIM_PTR_INT__i_s_m_s = INT__i_s_m_s + abcd * 1540;
179 double * restrict PRIM_PTR_INT__k_s_k_s = INT__k_s_k_s + abcd * 1296;
180 double * restrict PRIM_PTR_INT__k_s_l_s = INT__k_s_l_s + abcd * 1620;
181 double * restrict PRIM_PTR_INT__k_s_m_s = INT__k_s_m_s + abcd * 1980;
182
183
184
185 // Load these one per loop over i
186 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
187 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
188 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
189
190 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
191
192 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
193 {
194 // calculate the shell offsets
195 // these are the offset from the shell pointed to by cd
196 // for each element
197 int shelloffsets[SIMINT_SIMD_LEN] = {0};
198 int lastoffset = 0;
199 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
200
201 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
202 {
203 // Handle if the first element of the vector is a new shell
204 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
205 {
206 nprim_icd += Q.nprim12[cd + (++icd)];
207 PRIM_PTR_INT__g_s_k_s += 540;
208 PRIM_PTR_INT__g_s_l_s += 675;
209 PRIM_PTR_INT__g_s_m_s += 825;
210 PRIM_PTR_INT__h_s_k_s += 756;
211 PRIM_PTR_INT__h_s_l_s += 945;
212 PRIM_PTR_INT__h_s_m_s += 1155;
213 PRIM_PTR_INT__i_s_k_s += 1008;
214 PRIM_PTR_INT__i_s_l_s += 1260;
215 PRIM_PTR_INT__i_s_m_s += 1540;
216 PRIM_PTR_INT__k_s_k_s += 1296;
217 PRIM_PTR_INT__k_s_l_s += 1620;
218 PRIM_PTR_INT__k_s_m_s += 1980;
219 }
220 iprimcd++;
221 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
222 {
223 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
224 {
225 shelloffsets[n] = shelloffsets[n-1] + 1;
226 lastoffset++;
227 nprim_icd += Q.nprim12[cd + (++icd)];
228 }
229 else
230 shelloffsets[n] = shelloffsets[n-1];
231 iprimcd++;
232 }
233 }
234 else
235 iprimcd += SIMINT_SIMD_LEN;
236
237 // Do we have to compute this vector (or has it been screened out)?
238 // (not_screened != 0 means we have to do this vector)
239 if(check_screen)
240 {
241 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
242 if(vmax < screen_tol)
243 {
244 PRIM_PTR_INT__g_s_k_s += lastoffset*540;
245 PRIM_PTR_INT__g_s_l_s += lastoffset*675;
246 PRIM_PTR_INT__g_s_m_s += lastoffset*825;
247 PRIM_PTR_INT__h_s_k_s += lastoffset*756;
248 PRIM_PTR_INT__h_s_l_s += lastoffset*945;
249 PRIM_PTR_INT__h_s_m_s += lastoffset*1155;
250 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
251 PRIM_PTR_INT__i_s_l_s += lastoffset*1260;
252 PRIM_PTR_INT__i_s_m_s += lastoffset*1540;
253 PRIM_PTR_INT__k_s_k_s += lastoffset*1296;
254 PRIM_PTR_INT__k_s_l_s += lastoffset*1620;
255 PRIM_PTR_INT__k_s_m_s += lastoffset*1980;
256 continue;
257 }
258 }
259
260 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
261 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
262 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
263 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
264
265
266 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
267 SIMINT_DBLTYPE PQ[3];
268 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
269 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
270 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
271 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
272 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
273 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
274
275 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
276 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
277 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
278 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
279 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
280 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
281 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
282
283 // NOTE: Minus sign!
284 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
285 SIMINT_DBLTYPE aop_PQ[3];
286 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
287 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
288 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
289
290 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
291 SIMINT_DBLTYPE aoq_PQ[3];
292 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
293 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
294 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
295 // Put a minus sign here so we don't have to in RR routines
296 a_over_q = SIMINT_NEG(a_over_q);
297
298
299 //////////////////////////////////////////////
300 // Fjt function section
301 // Maximum v value: 16
302 //////////////////////////////////////////////
303 // The parameter to the Fjt function
304 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
305
306
307 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
308
309
310 boys_F_split(PRIM_INT__s_s_s_s, F_x, 16);
311 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
312 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
313 for(n = 0; n <= 16; n++)
314 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
315
316 //////////////////////////////////////////////
317 // Primitive integrals: Vertical recurrance
318 //////////////////////////////////////////////
319
320 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
321 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
322 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
323 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
324 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
325 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, 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_1_over_2pq = one_over_2pq;
335 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
336 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
337 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
338 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
339 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
340 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
341 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
342 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
343
344
345
346 // Forming PRIM_INT__s_s_p_s[16 * 3];
347 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
348 {
349
350 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
351 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]);
352
353 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
354 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]);
355
356 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
357 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]);
358
359 }
360
361
362
363 // Forming PRIM_INT__s_s_d_s[15 * 6];
364 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
365 {
366
367 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
368 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]);
369 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]);
370
371 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
372 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]);
373
374 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
375 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]);
376
377 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
378 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]);
379 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]);
380
381 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
382 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]);
383
384 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
385 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]);
386 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]);
387
388 }
389
390
391
392 // Forming PRIM_INT__s_s_f_s[14 * 10];
393 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
394 {
395
396 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
397 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]);
398 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]);
399
400 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
401 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]);
402
403 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
404 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]);
405
406 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
407 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]);
408
409 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
410 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]);
411
412 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
413 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]);
414
415 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
416 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]);
417 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]);
418
419 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
420 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]);
421
422 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
423 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]);
424
425 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
426 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]);
427 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]);
428
429 }
430
431
432 VRR_K_s_s_g_s(
433 PRIM_INT__s_s_g_s,
434 PRIM_INT__s_s_f_s,
435 PRIM_INT__s_s_d_s,
436 Q_PA,
437 a_over_q,
438 aoq_PQ,
439 one_over_2q,
440 13);
441
442
443 VRR_K_s_s_h_s(
444 PRIM_INT__s_s_h_s,
445 PRIM_INT__s_s_g_s,
446 PRIM_INT__s_s_f_s,
447 Q_PA,
448 a_over_q,
449 aoq_PQ,
450 one_over_2q,
451 12);
452
453
454 ostei_general_vrr1_K(6, 11,
455 one_over_2q, a_over_q, aoq_PQ, Q_PA,
456 PRIM_INT__s_s_h_s, PRIM_INT__s_s_g_s, PRIM_INT__s_s_i_s);
457
458
459 ostei_general_vrr1_K(7, 10,
460 one_over_2q, a_over_q, aoq_PQ, Q_PA,
461 PRIM_INT__s_s_i_s, PRIM_INT__s_s_h_s, PRIM_INT__s_s_k_s);
462
463
464 ostei_general_vrr_I(1, 0, 7, 0, 7,
465 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
466 PRIM_INT__s_s_k_s, NULL, NULL, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_k_s);
467
468
469 ostei_general_vrr_I(1, 0, 6, 0, 7,
470 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
471 PRIM_INT__s_s_i_s, NULL, NULL, PRIM_INT__s_s_h_s, NULL, PRIM_INT__p_s_i_s);
472
473
474 ostei_general_vrr_I(2, 0, 7, 0, 6,
475 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
476 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);
477
478
479 ostei_general_vrr_I(1, 0, 5, 0, 7,
480 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
481 PRIM_INT__s_s_h_s, NULL, NULL, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_h_s);
482
483
484 ostei_general_vrr_I(2, 0, 6, 0, 6,
485 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
486 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);
487
488
489 ostei_general_vrr_I(3, 0, 7, 0, 5,
490 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
491 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);
492
493
494 VRR_I_p_s_g_s(
495 PRIM_INT__p_s_g_s,
496 PRIM_INT__s_s_g_s,
497 PRIM_INT__s_s_f_s,
498 P_PA,
499 aop_PQ,
500 one_over_2pq,
501 7);
502
503
504 ostei_general_vrr_I(2, 0, 5, 0, 6,
505 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
506 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);
507
508
509 ostei_general_vrr_I(3, 0, 6, 0, 5,
510 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
511 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);
512
513
514 ostei_general_vrr_I(4, 0, 7, 0, 4,
515 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
516 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);
517
518
519 ostei_general_vrr1_K(8, 9,
520 one_over_2q, a_over_q, aoq_PQ, Q_PA,
521 PRIM_INT__s_s_k_s, PRIM_INT__s_s_i_s, PRIM_INT__s_s_l_s);
522
523
524 ostei_general_vrr_I(1, 0, 8, 0, 7,
525 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
526 PRIM_INT__s_s_l_s, NULL, NULL, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_l_s);
527
528
529 ostei_general_vrr_I(2, 0, 8, 0, 6,
530 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
531 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);
532
533
534 ostei_general_vrr_I(3, 0, 8, 0, 5,
535 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
536 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);
537
538
539 ostei_general_vrr_I(4, 0, 8, 0, 4,
540 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
541 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);
542
543
544 VRR_I_p_s_f_s(
545 PRIM_INT__p_s_f_s,
546 PRIM_INT__s_s_f_s,
547 PRIM_INT__s_s_d_s,
548 P_PA,
549 aop_PQ,
550 one_over_2pq,
551 7);
552
553
554 ostei_general_vrr_I(2, 0, 4, 0, 6,
555 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
556 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);
557
558
559 ostei_general_vrr_I(3, 0, 5, 0, 5,
560 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
561 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);
562
563
564 ostei_general_vrr_I(4, 0, 6, 0, 4,
565 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
566 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);
567
568
569 ostei_general_vrr_I(5, 0, 7, 0, 3,
570 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
571 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);
572
573
574 ostei_general_vrr1_K(9, 8,
575 one_over_2q, a_over_q, aoq_PQ, Q_PA,
576 PRIM_INT__s_s_l_s, PRIM_INT__s_s_k_s, PRIM_INT__s_s_m_s);
577
578
579 ostei_general_vrr_I(1, 0, 9, 0, 7,
580 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
581 PRIM_INT__s_s_m_s, NULL, NULL, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_m_s);
582
583
584 ostei_general_vrr_I(2, 0, 9, 0, 6,
585 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
586 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);
587
588
589 ostei_general_vrr_I(3, 0, 9, 0, 5,
590 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
591 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);
592
593
594 ostei_general_vrr_I(4, 0, 9, 0, 4,
595 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
596 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);
597
598
599 ostei_general_vrr_I(5, 0, 8, 0, 3,
600 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
601 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);
602
603
604
605 // Forming PRIM_INT__p_s_d_s[7 * 18];
606 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
607 {
608
609 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
610 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]);
611 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]);
612
613 PRIM_INT__p_s_d_s[n * 18 + 1] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 1]);
614 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]);
615 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]);
616
617 PRIM_INT__p_s_d_s[n * 18 + 2] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 2]);
618 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]);
619 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]);
620
621 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
622 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]);
623
624 PRIM_INT__p_s_d_s[n * 18 + 4] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 4]);
625 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]);
626
627 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
628 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]);
629
630 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
631 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]);
632
633 PRIM_INT__p_s_d_s[n * 18 + 7] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 1]);
634 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]);
635 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]);
636
637 PRIM_INT__p_s_d_s[n * 18 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 2]);
638 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]);
639
640 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
641 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]);
642 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]);
643
644 PRIM_INT__p_s_d_s[n * 18 + 10] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 4]);
645 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]);
646 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]);
647
648 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
649 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]);
650
651 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
652 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]);
653
654 PRIM_INT__p_s_d_s[n * 18 + 13] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
655 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]);
656
657 PRIM_INT__p_s_d_s[n * 18 + 14] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 2]);
658 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]);
659 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]);
660
661 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
662 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]);
663
664 PRIM_INT__p_s_d_s[n * 18 + 16] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 4]);
665 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]);
666 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]);
667
668 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
669 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]);
670 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]);
671
672 }
673
674
675 VRR_I_d_s_f_s(
676 PRIM_INT__d_s_f_s,
677 PRIM_INT__p_s_f_s,
678 PRIM_INT__s_s_f_s,
679 PRIM_INT__p_s_d_s,
680 P_PA,
681 a_over_p,
682 aop_PQ,
683 one_over_2p,
684 one_over_2pq,
685 6);
686
687
688 ostei_general_vrr_I(3, 0, 4, 0, 5,
689 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
690 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);
691
692
693 ostei_general_vrr_I(4, 0, 5, 0, 4,
694 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
695 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);
696
697
698 ostei_general_vrr_I(5, 0, 6, 0, 3,
699 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
700 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);
701
702
703 ostei_general_vrr_I(6, 0, 7, 0, 2,
704 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
705 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);
706
707
708 ostei_general_vrr_I(5, 0, 9, 0, 3,
709 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
710 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);
711
712
713 ostei_general_vrr_I(6, 0, 8, 0, 2,
714 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
715 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);
716
717
718
719 // Forming PRIM_INT__p_s_p_s[7 * 9];
720 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
721 {
722
723 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
724 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]);
725 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]);
726
727 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_p_s[n * 3 + 1]);
728 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]);
729
730 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_p_s[n * 3 + 2]);
731 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]);
732
733 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
734 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]);
735
736 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
737 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]);
738 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]);
739
740 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_p_s[n * 3 + 2]);
741 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]);
742
743 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
744 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]);
745
746 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
747 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]);
748
749 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
750 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]);
751 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]);
752
753 }
754
755
756 VRR_I_d_s_d_s(
757 PRIM_INT__d_s_d_s,
758 PRIM_INT__p_s_d_s,
759 PRIM_INT__s_s_d_s,
760 PRIM_INT__p_s_p_s,
761 P_PA,
762 a_over_p,
763 aop_PQ,
764 one_over_2p,
765 one_over_2pq,
766 6);
767
768
769 ostei_general_vrr_I(3, 0, 3, 0, 5,
770 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
771 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);
772
773
774 ostei_general_vrr_I(4, 0, 4, 0, 4,
775 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
776 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);
777
778
779 ostei_general_vrr_I(5, 0, 5, 0, 3,
780 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
781 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);
782
783
784 ostei_general_vrr_I(6, 0, 6, 0, 2,
785 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
786 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);
787
788
789 ostei_general_vrr_I(7, 0, 7, 0, 1,
790 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
791 PRIM_INT__i_s_k_s, PRIM_INT__h_s_k_s, NULL, PRIM_INT__i_s_i_s, NULL, PRIM_INT__k_s_k_s);
792
793
794 ostei_general_vrr_I(6, 0, 9, 0, 2,
795 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
796 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);
797
798
799 ostei_general_vrr_I(7, 0, 8, 0, 1,
800 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
801 PRIM_INT__i_s_l_s, PRIM_INT__h_s_l_s, NULL, PRIM_INT__i_s_k_s, NULL, PRIM_INT__k_s_l_s);
802
803
804 ostei_general_vrr_I(7, 0, 9, 0, 1,
805 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
806 PRIM_INT__i_s_m_s, PRIM_INT__h_s_m_s, NULL, PRIM_INT__i_s_l_s, NULL, PRIM_INT__k_s_m_s);
807
808
809
810
811 ////////////////////////////////////
812 // Accumulate contracted integrals
813 ////////////////////////////////////
814 if(lastoffset == 0)
815 {
816 contract_all(540, PRIM_INT__g_s_k_s, PRIM_PTR_INT__g_s_k_s);
817 contract_all(675, PRIM_INT__g_s_l_s, PRIM_PTR_INT__g_s_l_s);
818 contract_all(825, PRIM_INT__g_s_m_s, PRIM_PTR_INT__g_s_m_s);
819 contract_all(756, PRIM_INT__h_s_k_s, PRIM_PTR_INT__h_s_k_s);
820 contract_all(945, PRIM_INT__h_s_l_s, PRIM_PTR_INT__h_s_l_s);
821 contract_all(1155, PRIM_INT__h_s_m_s, PRIM_PTR_INT__h_s_m_s);
822 contract_all(1008, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
823 contract_all(1260, PRIM_INT__i_s_l_s, PRIM_PTR_INT__i_s_l_s);
824 contract_all(1540, PRIM_INT__i_s_m_s, PRIM_PTR_INT__i_s_m_s);
825 contract_all(1296, PRIM_INT__k_s_k_s, PRIM_PTR_INT__k_s_k_s);
826 contract_all(1620, PRIM_INT__k_s_l_s, PRIM_PTR_INT__k_s_l_s);
827 contract_all(1980, PRIM_INT__k_s_m_s, PRIM_PTR_INT__k_s_m_s);
828 }
829 else
830 {
831 contract(540, shelloffsets, PRIM_INT__g_s_k_s, PRIM_PTR_INT__g_s_k_s);
832 contract(675, shelloffsets, PRIM_INT__g_s_l_s, PRIM_PTR_INT__g_s_l_s);
833 contract(825, shelloffsets, PRIM_INT__g_s_m_s, PRIM_PTR_INT__g_s_m_s);
834 contract(756, shelloffsets, PRIM_INT__h_s_k_s, PRIM_PTR_INT__h_s_k_s);
835 contract(945, shelloffsets, PRIM_INT__h_s_l_s, PRIM_PTR_INT__h_s_l_s);
836 contract(1155, shelloffsets, PRIM_INT__h_s_m_s, PRIM_PTR_INT__h_s_m_s);
837 contract(1008, shelloffsets, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
838 contract(1260, shelloffsets, PRIM_INT__i_s_l_s, PRIM_PTR_INT__i_s_l_s);
839 contract(1540, shelloffsets, PRIM_INT__i_s_m_s, PRIM_PTR_INT__i_s_m_s);
840 contract(1296, shelloffsets, PRIM_INT__k_s_k_s, PRIM_PTR_INT__k_s_k_s);
841 contract(1620, shelloffsets, PRIM_INT__k_s_l_s, PRIM_PTR_INT__k_s_l_s);
842 contract(1980, shelloffsets, PRIM_INT__k_s_m_s, PRIM_PTR_INT__k_s_m_s);
843 PRIM_PTR_INT__g_s_k_s += lastoffset*540;
844 PRIM_PTR_INT__g_s_l_s += lastoffset*675;
845 PRIM_PTR_INT__g_s_m_s += lastoffset*825;
846 PRIM_PTR_INT__h_s_k_s += lastoffset*756;
847 PRIM_PTR_INT__h_s_l_s += lastoffset*945;
848 PRIM_PTR_INT__h_s_m_s += lastoffset*1155;
849 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
850 PRIM_PTR_INT__i_s_l_s += lastoffset*1260;
851 PRIM_PTR_INT__i_s_m_s += lastoffset*1540;
852 PRIM_PTR_INT__k_s_k_s += lastoffset*1296;
853 PRIM_PTR_INT__k_s_l_s += lastoffset*1620;
854 PRIM_PTR_INT__k_s_m_s += lastoffset*1980;
855 }
856
857 } // close loop over j
858 } // close loop over i
859
860 //Advance to the next batch
861 jstart = SIMINT_SIMD_ROUND(jend);
862
863 //////////////////////////////////////////////
864 // Contracted integrals: Horizontal recurrance
865 //////////////////////////////////////////////
866
867
868 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
869
870
871 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
872 {
873 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
874
875 // set up HRR pointers
876 double const * restrict HRR_INT__g_s_k_s = INT__g_s_k_s + abcd * 540;
877 double const * restrict HRR_INT__g_s_l_s = INT__g_s_l_s + abcd * 675;
878 double const * restrict HRR_INT__g_s_m_s = INT__g_s_m_s + abcd * 825;
879 double const * restrict HRR_INT__h_s_k_s = INT__h_s_k_s + abcd * 756;
880 double const * restrict HRR_INT__h_s_l_s = INT__h_s_l_s + abcd * 945;
881 double const * restrict HRR_INT__h_s_m_s = INT__h_s_m_s + abcd * 1155;
882 double const * restrict HRR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
883 double const * restrict HRR_INT__i_s_l_s = INT__i_s_l_s + abcd * 1260;
884 double const * restrict HRR_INT__i_s_m_s = INT__i_s_m_s + abcd * 1540;
885 double const * restrict HRR_INT__k_s_k_s = INT__k_s_k_s + abcd * 1296;
886 double const * restrict HRR_INT__k_s_l_s = INT__k_s_l_s + abcd * 1620;
887 double const * restrict HRR_INT__k_s_m_s = INT__k_s_m_s + abcd * 1980;
888 double * restrict HRR_INT__g_f_k_d = INT__g_f_k_d + real_abcd * 32400;
889
890 // form INT__g_p_k_s
891 HRR_J_g_p(
892 HRR_INT__g_p_k_s,
893 HRR_INT__g_s_k_s,
894 HRR_INT__h_s_k_s,
895 hAB, 36);
896
897 // form INT__g_p_l_s
898 HRR_J_g_p(
899 HRR_INT__g_p_l_s,
900 HRR_INT__g_s_l_s,
901 HRR_INT__h_s_l_s,
902 hAB, 45);
903
904 // form INT__g_p_m_s
905 HRR_J_g_p(
906 HRR_INT__g_p_m_s,
907 HRR_INT__g_s_m_s,
908 HRR_INT__h_s_m_s,
909 hAB, 55);
910
911 // form INT__h_p_k_s
912 ostei_general_hrr_J(5, 1, 7, 0, hAB, HRR_INT__i_s_k_s, HRR_INT__h_s_k_s, HRR_INT__h_p_k_s);
913
914 // form INT__h_p_l_s
915 ostei_general_hrr_J(5, 1, 8, 0, hAB, HRR_INT__i_s_l_s, HRR_INT__h_s_l_s, HRR_INT__h_p_l_s);
916
917 // form INT__h_p_m_s
918 ostei_general_hrr_J(5, 1, 9, 0, hAB, HRR_INT__i_s_m_s, HRR_INT__h_s_m_s, HRR_INT__h_p_m_s);
919
920 // form INT__i_p_k_s
921 ostei_general_hrr_J(6, 1, 7, 0, hAB, HRR_INT__k_s_k_s, HRR_INT__i_s_k_s, HRR_INT__i_p_k_s);
922
923 // form INT__i_p_l_s
924 ostei_general_hrr_J(6, 1, 8, 0, hAB, HRR_INT__k_s_l_s, HRR_INT__i_s_l_s, HRR_INT__i_p_l_s);
925
926 // form INT__i_p_m_s
927 ostei_general_hrr_J(6, 1, 9, 0, hAB, HRR_INT__k_s_m_s, HRR_INT__i_s_m_s, HRR_INT__i_p_m_s);
928
929 // form INT__g_d_k_s
930 ostei_general_hrr_J(4, 2, 7, 0, hAB, HRR_INT__h_p_k_s, HRR_INT__g_p_k_s, HRR_INT__g_d_k_s);
931
932 // form INT__g_d_l_s
933 ostei_general_hrr_J(4, 2, 8, 0, hAB, HRR_INT__h_p_l_s, HRR_INT__g_p_l_s, HRR_INT__g_d_l_s);
934
935 // form INT__g_d_m_s
936 ostei_general_hrr_J(4, 2, 9, 0, hAB, HRR_INT__h_p_m_s, HRR_INT__g_p_m_s, HRR_INT__g_d_m_s);
937
938 // form INT__h_d_k_s
939 ostei_general_hrr_J(5, 2, 7, 0, hAB, HRR_INT__i_p_k_s, HRR_INT__h_p_k_s, HRR_INT__h_d_k_s);
940
941 // form INT__h_d_l_s
942 ostei_general_hrr_J(5, 2, 8, 0, hAB, HRR_INT__i_p_l_s, HRR_INT__h_p_l_s, HRR_INT__h_d_l_s);
943
944 // form INT__h_d_m_s
945 ostei_general_hrr_J(5, 2, 9, 0, hAB, HRR_INT__i_p_m_s, HRR_INT__h_p_m_s, HRR_INT__h_d_m_s);
946
947 // form INT__g_f_k_s
948 ostei_general_hrr_J(4, 3, 7, 0, hAB, HRR_INT__h_d_k_s, HRR_INT__g_d_k_s, HRR_INT__g_f_k_s);
949
950 // form INT__g_f_l_s
951 ostei_general_hrr_J(4, 3, 8, 0, hAB, HRR_INT__h_d_l_s, HRR_INT__g_d_l_s, HRR_INT__g_f_l_s);
952
953 // form INT__g_f_m_s
954 ostei_general_hrr_J(4, 3, 9, 0, hAB, HRR_INT__h_d_m_s, HRR_INT__g_d_m_s, HRR_INT__g_f_m_s);
955
956 // form INT__g_f_k_p
957 ostei_general_hrr_L(4, 3, 7, 1, hCD, HRR_INT__g_f_l_s, HRR_INT__g_f_k_s, HRR_INT__g_f_k_p);
958
959 // form INT__g_f_l_p
960 ostei_general_hrr_L(4, 3, 8, 1, hCD, HRR_INT__g_f_m_s, HRR_INT__g_f_l_s, HRR_INT__g_f_l_p);
961
962 // form INT__g_f_k_d
963 ostei_general_hrr_L(4, 3, 7, 2, hCD, HRR_INT__g_f_l_p, HRR_INT__g_f_k_p, HRR_INT__g_f_k_d);
964
965
966 } // close HRR loop
967
968
969 } // close loop cdbatch
970
971 istart = iend;
972 } // close loop over ab
973
974 return P.nshell12_clip * Q.nshell12_clip;
975 }
976
ostei_f_g_k_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__f_g_k_d)977 int ostei_f_g_k_d(struct simint_multi_shellpair const P,
978 struct simint_multi_shellpair const Q,
979 double screen_tol,
980 double * const restrict work,
981 double * const restrict INT__f_g_k_d)
982 {
983 double P_AB[3*P.nshell12];
984 struct simint_multi_shellpair P_tmp = P;
985 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
986 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
987 P_tmp.AB_x = P_AB;
988 P_tmp.AB_y = P_AB + P.nshell12;
989 P_tmp.AB_z = P_AB + 2*P.nshell12;
990
991 for(int i = 0; i < P.nshell12; i++)
992 {
993 P_tmp.AB_x[i] = -P.AB_x[i];
994 P_tmp.AB_y[i] = -P.AB_y[i];
995 P_tmp.AB_z[i] = -P.AB_z[i];
996 }
997
998 int ret = ostei_g_f_k_d(P_tmp, Q, screen_tol, work, INT__f_g_k_d);
999 double buffer[32400] SIMINT_ALIGN_ARRAY_DBL;
1000
1001 for(int q = 0; q < ret; q++)
1002 {
1003 int idx = 0;
1004 for(int a = 0; a < 10; ++a)
1005 for(int b = 0; b < 15; ++b)
1006 for(int c = 0; c < 36; ++c)
1007 for(int d = 0; d < 6; ++d)
1008 buffer[idx++] = INT__f_g_k_d[q*32400+b*2160+a*216+c*6+d];
1009
1010 memcpy(INT__f_g_k_d+q*32400, buffer, 32400*sizeof(double));
1011 }
1012
1013 return ret;
1014 }
1015
ostei_g_f_d_k(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_f_d_k)1016 int ostei_g_f_d_k(struct simint_multi_shellpair const P,
1017 struct simint_multi_shellpair const Q,
1018 double screen_tol,
1019 double * const restrict work,
1020 double * const restrict INT__g_f_d_k)
1021 {
1022 double Q_AB[3*Q.nshell12];
1023 struct simint_multi_shellpair Q_tmp = Q;
1024 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1025 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1026 Q_tmp.AB_x = Q_AB;
1027 Q_tmp.AB_y = Q_AB + Q.nshell12;
1028 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1029
1030 for(int i = 0; i < Q.nshell12; i++)
1031 {
1032 Q_tmp.AB_x[i] = -Q.AB_x[i];
1033 Q_tmp.AB_y[i] = -Q.AB_y[i];
1034 Q_tmp.AB_z[i] = -Q.AB_z[i];
1035 }
1036
1037 int ret = ostei_g_f_k_d(P, Q_tmp, screen_tol, work, INT__g_f_d_k);
1038 double buffer[32400] SIMINT_ALIGN_ARRAY_DBL;
1039
1040 for(int q = 0; q < ret; q++)
1041 {
1042 int idx = 0;
1043 for(int a = 0; a < 15; ++a)
1044 for(int b = 0; b < 10; ++b)
1045 for(int c = 0; c < 6; ++c)
1046 for(int d = 0; d < 36; ++d)
1047 buffer[idx++] = INT__g_f_d_k[q*32400+a*2160+b*216+d*6+c];
1048
1049 memcpy(INT__g_f_d_k+q*32400, buffer, 32400*sizeof(double));
1050 }
1051
1052 return ret;
1053 }
1054
ostei_f_g_d_k(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__f_g_d_k)1055 int ostei_f_g_d_k(struct simint_multi_shellpair const P,
1056 struct simint_multi_shellpair const Q,
1057 double screen_tol,
1058 double * const restrict work,
1059 double * const restrict INT__f_g_d_k)
1060 {
1061 double P_AB[3*P.nshell12];
1062 struct simint_multi_shellpair P_tmp = P;
1063 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
1064 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
1065 P_tmp.AB_x = P_AB;
1066 P_tmp.AB_y = P_AB + P.nshell12;
1067 P_tmp.AB_z = P_AB + 2*P.nshell12;
1068
1069 for(int i = 0; i < P.nshell12; i++)
1070 {
1071 P_tmp.AB_x[i] = -P.AB_x[i];
1072 P_tmp.AB_y[i] = -P.AB_y[i];
1073 P_tmp.AB_z[i] = -P.AB_z[i];
1074 }
1075
1076 double Q_AB[3*Q.nshell12];
1077 struct simint_multi_shellpair Q_tmp = Q;
1078 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1079 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1080 Q_tmp.AB_x = Q_AB;
1081 Q_tmp.AB_y = Q_AB + Q.nshell12;
1082 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1083
1084 for(int i = 0; i < Q.nshell12; i++)
1085 {
1086 Q_tmp.AB_x[i] = -Q.AB_x[i];
1087 Q_tmp.AB_y[i] = -Q.AB_y[i];
1088 Q_tmp.AB_z[i] = -Q.AB_z[i];
1089 }
1090
1091 int ret = ostei_g_f_k_d(P_tmp, Q_tmp, screen_tol, work, INT__f_g_d_k);
1092 double buffer[32400] SIMINT_ALIGN_ARRAY_DBL;
1093
1094 for(int q = 0; q < ret; q++)
1095 {
1096 int idx = 0;
1097 for(int a = 0; a < 10; ++a)
1098 for(int b = 0; b < 15; ++b)
1099 for(int c = 0; c < 6; ++c)
1100 for(int d = 0; d < 36; ++d)
1101 buffer[idx++] = INT__f_g_d_k[q*32400+b*2160+a*216+d*6+c];
1102
1103 memcpy(INT__f_g_d_k+q*32400, buffer, 32400*sizeof(double));
1104 }
1105
1106 return ret;
1107 }
1108
1109