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_h_g_f_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__h_g_f_d)8 int ostei_h_g_f_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__h_g_f_d)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__h_g_f_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__h_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__h_s_g_s = work + (SIMINT_NSHELL_SIMD * 210);
31 double * const INT__h_s_h_s = work + (SIMINT_NSHELL_SIMD * 525);
32 double * const INT__i_s_f_s = work + (SIMINT_NSHELL_SIMD * 966);
33 double * const INT__i_s_g_s = work + (SIMINT_NSHELL_SIMD * 1246);
34 double * const INT__i_s_h_s = work + (SIMINT_NSHELL_SIMD * 1666);
35 double * const INT__k_s_f_s = work + (SIMINT_NSHELL_SIMD * 2254);
36 double * const INT__k_s_g_s = work + (SIMINT_NSHELL_SIMD * 2614);
37 double * const INT__k_s_h_s = work + (SIMINT_NSHELL_SIMD * 3154);
38 double * const INT__l_s_f_s = work + (SIMINT_NSHELL_SIMD * 3910);
39 double * const INT__l_s_g_s = work + (SIMINT_NSHELL_SIMD * 4360);
40 double * const INT__l_s_h_s = work + (SIMINT_NSHELL_SIMD * 5035);
41 double * const INT__m_s_f_s = work + (SIMINT_NSHELL_SIMD * 5980);
42 double * const INT__m_s_g_s = work + (SIMINT_NSHELL_SIMD * 6530);
43 double * const INT__m_s_h_s = work + (SIMINT_NSHELL_SIMD * 7355);
44 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*8510);
45 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 15;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_p_s = primwork + 57;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 102;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 180;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 270;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 414;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 534;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 684;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 924;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 1224;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 1389;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 1614;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 1974;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_g_s = primwork + 2424;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 2874;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 3084;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 3399;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 3903;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_g_s = primwork + 4533;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_h_s = primwork + 5163;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 5604;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 5856;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 6276;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 6948;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_g_s = primwork + 7788;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_h_s = primwork + 8628;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 9216;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 9504;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 10044;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 10908;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_g_s = primwork + 11988;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_h_s = primwork + 13068;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_s_s = primwork + 13824;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_p_s = primwork + 14139;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_d_s = primwork + 14814;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_f_s = primwork + 15894;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_g_s = primwork + 17244;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_h_s = primwork + 18594;
84 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_s_s = primwork + 19539;
85 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_p_s = primwork + 19869;
86 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_d_s = primwork + 20694;
87 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_f_s = primwork + 22014;
88 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_g_s = primwork + 23664;
89 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_h_s = primwork + 25314;
90 double * const hrrwork = (double *)(primwork + 26469);
91 double * const HRR_INT__h_p_f_s = hrrwork + 0;
92 double * const HRR_INT__h_p_g_s = hrrwork + 630;
93 double * const HRR_INT__h_p_h_s = hrrwork + 1575;
94 double * const HRR_INT__h_d_f_s = hrrwork + 2898;
95 double * const HRR_INT__h_d_g_s = hrrwork + 4158;
96 double * const HRR_INT__h_d_h_s = hrrwork + 6048;
97 double * const HRR_INT__h_f_f_s = hrrwork + 8694;
98 double * const HRR_INT__h_f_g_s = hrrwork + 10794;
99 double * const HRR_INT__h_f_h_s = hrrwork + 13944;
100 double * const HRR_INT__h_g_f_s = hrrwork + 18354;
101 double * const HRR_INT__h_g_f_p = hrrwork + 21504;
102 double * const HRR_INT__h_g_g_s = hrrwork + 30954;
103 double * const HRR_INT__h_g_g_p = hrrwork + 35679;
104 double * const HRR_INT__h_g_h_s = hrrwork + 49854;
105 double * const HRR_INT__i_p_f_s = hrrwork + 56469;
106 double * const HRR_INT__i_p_g_s = hrrwork + 57309;
107 double * const HRR_INT__i_p_h_s = hrrwork + 58569;
108 double * const HRR_INT__i_d_f_s = hrrwork + 60333;
109 double * const HRR_INT__i_d_g_s = hrrwork + 62013;
110 double * const HRR_INT__i_d_h_s = hrrwork + 64533;
111 double * const HRR_INT__i_f_f_s = hrrwork + 68061;
112 double * const HRR_INT__i_f_g_s = hrrwork + 70861;
113 double * const HRR_INT__i_f_h_s = hrrwork + 75061;
114 double * const HRR_INT__k_p_f_s = hrrwork + 80941;
115 double * const HRR_INT__k_p_g_s = hrrwork + 82021;
116 double * const HRR_INT__k_p_h_s = hrrwork + 83641;
117 double * const HRR_INT__k_d_f_s = hrrwork + 85909;
118 double * const HRR_INT__k_d_g_s = hrrwork + 88069;
119 double * const HRR_INT__k_d_h_s = hrrwork + 91309;
120 double * const HRR_INT__l_p_f_s = hrrwork + 95845;
121 double * const HRR_INT__l_p_g_s = hrrwork + 97195;
122 double * const HRR_INT__l_p_h_s = hrrwork + 99220;
123
124
125 // Create constants
126 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
127 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
128 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
129 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
130 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
131 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
132 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
133 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
134 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
135 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
136
137
138 ////////////////////////////////////////
139 // Loop over shells and primitives
140 ////////////////////////////////////////
141
142 real_abcd = 0;
143 istart = 0;
144 for(ab = 0; ab < P.nshell12_clip; ++ab)
145 {
146 const int iend = istart + P.nprim12[ab];
147
148 cd = 0;
149 jstart = 0;
150
151 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
152 {
153 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
154 int jend = jstart;
155 for(i = 0; i < nshellbatch; i++)
156 jend += Q.nprim12[cd+i];
157
158 // Clear the beginning of the workspace (where we are accumulating integrals)
159 memset(work, 0, SIMINT_NSHELL_SIMD * 8510 * sizeof(double));
160 abcd = 0;
161
162
163 for(i = istart; i < iend; ++i)
164 {
165 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
166
167 if(check_screen)
168 {
169 // Skip this whole thing if always insignificant
170 if((P.screen[i] * Q.screen_max) < screen_tol)
171 continue;
172 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
173 }
174
175 icd = 0;
176 iprimcd = 0;
177 nprim_icd = Q.nprim12[cd];
178 double * restrict PRIM_PTR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
179 double * restrict PRIM_PTR_INT__h_s_g_s = INT__h_s_g_s + abcd * 315;
180 double * restrict PRIM_PTR_INT__h_s_h_s = INT__h_s_h_s + abcd * 441;
181 double * restrict PRIM_PTR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
182 double * restrict PRIM_PTR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
183 double * restrict PRIM_PTR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
184 double * restrict PRIM_PTR_INT__k_s_f_s = INT__k_s_f_s + abcd * 360;
185 double * restrict PRIM_PTR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
186 double * restrict PRIM_PTR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
187 double * restrict PRIM_PTR_INT__l_s_f_s = INT__l_s_f_s + abcd * 450;
188 double * restrict PRIM_PTR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
189 double * restrict PRIM_PTR_INT__l_s_h_s = INT__l_s_h_s + abcd * 945;
190 double * restrict PRIM_PTR_INT__m_s_f_s = INT__m_s_f_s + abcd * 550;
191 double * restrict PRIM_PTR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
192 double * restrict PRIM_PTR_INT__m_s_h_s = INT__m_s_h_s + abcd * 1155;
193
194
195
196 // Load these one per loop over i
197 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
198 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
199 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
200
201 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
202
203 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
204 {
205 // calculate the shell offsets
206 // these are the offset from the shell pointed to by cd
207 // for each element
208 int shelloffsets[SIMINT_SIMD_LEN] = {0};
209 int lastoffset = 0;
210 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
211
212 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
213 {
214 // Handle if the first element of the vector is a new shell
215 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
216 {
217 nprim_icd += Q.nprim12[cd + (++icd)];
218 PRIM_PTR_INT__h_s_f_s += 210;
219 PRIM_PTR_INT__h_s_g_s += 315;
220 PRIM_PTR_INT__h_s_h_s += 441;
221 PRIM_PTR_INT__i_s_f_s += 280;
222 PRIM_PTR_INT__i_s_g_s += 420;
223 PRIM_PTR_INT__i_s_h_s += 588;
224 PRIM_PTR_INT__k_s_f_s += 360;
225 PRIM_PTR_INT__k_s_g_s += 540;
226 PRIM_PTR_INT__k_s_h_s += 756;
227 PRIM_PTR_INT__l_s_f_s += 450;
228 PRIM_PTR_INT__l_s_g_s += 675;
229 PRIM_PTR_INT__l_s_h_s += 945;
230 PRIM_PTR_INT__m_s_f_s += 550;
231 PRIM_PTR_INT__m_s_g_s += 825;
232 PRIM_PTR_INT__m_s_h_s += 1155;
233 }
234 iprimcd++;
235 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
236 {
237 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
238 {
239 shelloffsets[n] = shelloffsets[n-1] + 1;
240 lastoffset++;
241 nprim_icd += Q.nprim12[cd + (++icd)];
242 }
243 else
244 shelloffsets[n] = shelloffsets[n-1];
245 iprimcd++;
246 }
247 }
248 else
249 iprimcd += SIMINT_SIMD_LEN;
250
251 // Do we have to compute this vector (or has it been screened out)?
252 // (not_screened != 0 means we have to do this vector)
253 if(check_screen)
254 {
255 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
256 if(vmax < screen_tol)
257 {
258 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
259 PRIM_PTR_INT__h_s_g_s += lastoffset*315;
260 PRIM_PTR_INT__h_s_h_s += lastoffset*441;
261 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
262 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
263 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
264 PRIM_PTR_INT__k_s_f_s += lastoffset*360;
265 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
266 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
267 PRIM_PTR_INT__l_s_f_s += lastoffset*450;
268 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
269 PRIM_PTR_INT__l_s_h_s += lastoffset*945;
270 PRIM_PTR_INT__m_s_f_s += lastoffset*550;
271 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
272 PRIM_PTR_INT__m_s_h_s += lastoffset*1155;
273 continue;
274 }
275 }
276
277 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
278 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
279 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
280 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
281
282
283 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
284 SIMINT_DBLTYPE PQ[3];
285 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
286 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
287 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
288 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
289 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
290 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
291
292 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
293 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
294 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
295 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
296 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
297 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
298 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
299
300 // NOTE: Minus sign!
301 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
302 SIMINT_DBLTYPE aop_PQ[3];
303 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
304 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
305 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
306
307 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
308 SIMINT_DBLTYPE aoq_PQ[3];
309 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
310 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
311 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
312 // Put a minus sign here so we don't have to in RR routines
313 a_over_q = SIMINT_NEG(a_over_q);
314
315
316 //////////////////////////////////////////////
317 // Fjt function section
318 // Maximum v value: 14
319 //////////////////////////////////////////////
320 // The parameter to the Fjt function
321 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
322
323
324 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
325
326
327 boys_F_split(PRIM_INT__s_s_s_s, F_x, 14);
328 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
329 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
330 for(n = 0; n <= 14; n++)
331 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
332
333 //////////////////////////////////////////////
334 // Primitive integrals: Vertical recurrance
335 //////////////////////////////////////////////
336
337 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
338 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
339 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
340 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
341 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
342 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
343 const SIMINT_DBLTYPE vrr_const_7_over_2p = SIMINT_MUL(const_7, one_over_2p);
344 const SIMINT_DBLTYPE vrr_const_8_over_2p = SIMINT_MUL(const_8, one_over_2p);
345 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
346 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
347 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
348 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
349 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
350 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
351 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
352 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
353 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
354 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
355 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
356 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
357 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
358
359
360
361 // Forming PRIM_INT__p_s_s_s[14 * 3];
362 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
363 {
364
365 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
366 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]);
367
368 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
369 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_s[n * 3 + 1]);
370
371 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
372 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_s[n * 3 + 2]);
373
374 }
375
376
377
378 // Forming PRIM_INT__d_s_s_s[13 * 6];
379 for(n = 0; n < 13; ++n) // loop over orders of auxiliary function
380 {
381
382 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
383 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_s[n * 6 + 0]);
384 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_FMADD( vrr_const_1_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__d_s_s_s[n * 6 + 0]);
385
386 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
387 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_s[n * 6 + 1]);
388
389 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
390 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_s[n * 6 + 2]);
391
392 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
393 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_s[n * 6 + 3]);
394 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_FMADD( vrr_const_1_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__d_s_s_s[n * 6 + 3]);
395
396 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
397 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_s[n * 6 + 4]);
398
399 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
400 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_s_s[n * 6 + 5]);
401 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_FMADD( vrr_const_1_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__d_s_s_s[n * 6 + 5]);
402
403 }
404
405
406
407 // Forming PRIM_INT__f_s_s_s[12 * 10];
408 for(n = 0; n < 12; ++n) // loop over orders of auxiliary function
409 {
410
411 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
412 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 0]);
413 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__f_s_s_s[n * 10 + 0]);
414
415 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
416 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 1]);
417
418 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
419 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 2]);
420
421 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
422 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 3]);
423
424 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
425 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__f_s_s_s[n * 10 + 4]);
426
427 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
428 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 5]);
429
430 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
431 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 6]);
432 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__f_s_s_s[n * 10 + 6]);
433
434 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
435 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 7]);
436
437 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
438 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 8]);
439
440 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
441 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 9]);
442 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__f_s_s_s[n * 10 + 9]);
443
444 }
445
446
447 VRR_I_g_s_s_s(
448 PRIM_INT__g_s_s_s,
449 PRIM_INT__f_s_s_s,
450 PRIM_INT__d_s_s_s,
451 P_PA,
452 a_over_p,
453 aop_PQ,
454 one_over_2p,
455 11);
456
457
458 VRR_I_h_s_s_s(
459 PRIM_INT__h_s_s_s,
460 PRIM_INT__g_s_s_s,
461 PRIM_INT__f_s_s_s,
462 P_PA,
463 a_over_p,
464 aop_PQ,
465 one_over_2p,
466 10);
467
468
469 ostei_general_vrr_K(5, 0, 1, 0, 5,
470 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
471 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
472
473
474 VRR_K_g_s_p_s(
475 PRIM_INT__g_s_p_s,
476 PRIM_INT__g_s_s_s,
477 PRIM_INT__f_s_s_s,
478 Q_PA,
479 aoq_PQ,
480 one_over_2pq,
481 5);
482
483
484 ostei_general_vrr_K(5, 0, 2, 0, 4,
485 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
486 PRIM_INT__h_s_p_s, PRIM_INT__h_s_s_s, NULL, PRIM_INT__g_s_p_s, NULL, PRIM_INT__h_s_d_s);
487
488
489 VRR_K_f_s_p_s(
490 PRIM_INT__f_s_p_s,
491 PRIM_INT__f_s_s_s,
492 PRIM_INT__d_s_s_s,
493 Q_PA,
494 aoq_PQ,
495 one_over_2pq,
496 5);
497
498
499 ostei_general_vrr_K(4, 0, 2, 0, 4,
500 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
501 PRIM_INT__g_s_p_s, PRIM_INT__g_s_s_s, NULL, PRIM_INT__f_s_p_s, NULL, PRIM_INT__g_s_d_s);
502
503
504 ostei_general_vrr_K(5, 0, 3, 0, 3,
505 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
506 PRIM_INT__h_s_d_s, PRIM_INT__h_s_p_s, NULL, PRIM_INT__g_s_d_s, NULL, PRIM_INT__h_s_f_s);
507
508
509
510 // Forming PRIM_INT__d_s_p_s[5 * 18];
511 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
512 {
513
514 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
515 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
516 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
517
518 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
519 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 1]);
520
521 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
522 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 2]);
523
524 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
525 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
526 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
527
528 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
529 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 4]);
530 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 4]);
531
532 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
533 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 5]);
534
535 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
536 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
537 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
538
539 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
540 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 7]);
541
542 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
543 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 8]);
544 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 8]);
545
546 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
547 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 9]);
548
549 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
550 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 10]);
551 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 10]);
552
553 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
554 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 11]);
555
556 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
557 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 12]);
558
559 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
560 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 13]);
561 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 13]);
562
563 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
564 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 14]);
565 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 14]);
566
567 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
568 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 15]);
569
570 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
571 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 16]);
572
573 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
574 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 17]);
575 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 17]);
576
577 }
578
579
580 VRR_K_f_s_d_s(
581 PRIM_INT__f_s_d_s,
582 PRIM_INT__f_s_p_s,
583 PRIM_INT__f_s_s_s,
584 PRIM_INT__d_s_p_s,
585 Q_PA,
586 a_over_q,
587 aoq_PQ,
588 one_over_2pq,
589 one_over_2q,
590 4);
591
592
593 ostei_general_vrr_K(4, 0, 3, 0, 3,
594 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
595 PRIM_INT__g_s_d_s, PRIM_INT__g_s_p_s, NULL, PRIM_INT__f_s_d_s, NULL, PRIM_INT__g_s_f_s);
596
597
598 ostei_general_vrr_K(5, 0, 4, 0, 2,
599 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
600 PRIM_INT__h_s_f_s, PRIM_INT__h_s_d_s, NULL, PRIM_INT__g_s_f_s, NULL, PRIM_INT__h_s_g_s);
601
602
603 ostei_general_vrr1_I(6, 9,
604 one_over_2p, a_over_p, aop_PQ, P_PA,
605 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
606
607
608 ostei_general_vrr_K(6, 0, 1, 0, 5,
609 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
610 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
611
612
613 ostei_general_vrr_K(6, 0, 2, 0, 4,
614 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
615 PRIM_INT__i_s_p_s, PRIM_INT__i_s_s_s, NULL, PRIM_INT__h_s_p_s, NULL, PRIM_INT__i_s_d_s);
616
617
618 ostei_general_vrr_K(6, 0, 3, 0, 3,
619 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
620 PRIM_INT__i_s_d_s, PRIM_INT__i_s_p_s, NULL, PRIM_INT__h_s_d_s, NULL, PRIM_INT__i_s_f_s);
621
622
623
624 // Forming PRIM_INT__p_s_p_s[5 * 9];
625 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
626 {
627
628 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
629 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 0]);
630 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]);
631
632 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
633 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 1]);
634
635 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
636 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 2]);
637
638 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 1]);
639 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 3]);
640
641 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
642 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 4]);
643 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]);
644
645 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
646 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 5]);
647
648 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 2]);
649 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 6]);
650
651 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 2]);
652 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 7]);
653
654 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
655 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 8]);
656 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]);
657
658 }
659
660
661 VRR_K_d_s_d_s(
662 PRIM_INT__d_s_d_s,
663 PRIM_INT__d_s_p_s,
664 PRIM_INT__d_s_s_s,
665 PRIM_INT__p_s_p_s,
666 Q_PA,
667 a_over_q,
668 aoq_PQ,
669 one_over_2pq,
670 one_over_2q,
671 4);
672
673
674 ostei_general_vrr_K(3, 0, 3, 0, 3,
675 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
676 PRIM_INT__f_s_d_s, PRIM_INT__f_s_p_s, NULL, PRIM_INT__d_s_d_s, NULL, PRIM_INT__f_s_f_s);
677
678
679 ostei_general_vrr_K(4, 0, 4, 0, 2,
680 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
681 PRIM_INT__g_s_f_s, PRIM_INT__g_s_d_s, NULL, PRIM_INT__f_s_f_s, NULL, PRIM_INT__g_s_g_s);
682
683
684 ostei_general_vrr_K(5, 0, 5, 0, 1,
685 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
686 PRIM_INT__h_s_g_s, PRIM_INT__h_s_f_s, NULL, PRIM_INT__g_s_g_s, NULL, PRIM_INT__h_s_h_s);
687
688
689 ostei_general_vrr_K(6, 0, 4, 0, 2,
690 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
691 PRIM_INT__i_s_f_s, PRIM_INT__i_s_d_s, NULL, PRIM_INT__h_s_f_s, NULL, PRIM_INT__i_s_g_s);
692
693
694 ostei_general_vrr1_I(7, 8,
695 one_over_2p, a_over_p, aop_PQ, P_PA,
696 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
697
698
699 ostei_general_vrr_K(7, 0, 1, 0, 5,
700 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
701 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
702
703
704 ostei_general_vrr_K(7, 0, 2, 0, 4,
705 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
706 PRIM_INT__k_s_p_s, PRIM_INT__k_s_s_s, NULL, PRIM_INT__i_s_p_s, NULL, PRIM_INT__k_s_d_s);
707
708
709 ostei_general_vrr_K(7, 0, 3, 0, 3,
710 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
711 PRIM_INT__k_s_d_s, PRIM_INT__k_s_p_s, NULL, PRIM_INT__i_s_d_s, NULL, PRIM_INT__k_s_f_s);
712
713
714 ostei_general_vrr_K(6, 0, 5, 0, 1,
715 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
716 PRIM_INT__i_s_g_s, PRIM_INT__i_s_f_s, NULL, PRIM_INT__h_s_g_s, NULL, PRIM_INT__i_s_h_s);
717
718
719 ostei_general_vrr_K(7, 0, 4, 0, 2,
720 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
721 PRIM_INT__k_s_f_s, PRIM_INT__k_s_d_s, NULL, PRIM_INT__i_s_f_s, NULL, PRIM_INT__k_s_g_s);
722
723
724 ostei_general_vrr1_I(8, 7,
725 one_over_2p, a_over_p, aop_PQ, P_PA,
726 PRIM_INT__k_s_s_s, PRIM_INT__i_s_s_s, PRIM_INT__l_s_s_s);
727
728
729 ostei_general_vrr_K(8, 0, 1, 0, 5,
730 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
731 PRIM_INT__l_s_s_s, NULL, NULL, PRIM_INT__k_s_s_s, NULL, PRIM_INT__l_s_p_s);
732
733
734 ostei_general_vrr_K(8, 0, 2, 0, 4,
735 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
736 PRIM_INT__l_s_p_s, PRIM_INT__l_s_s_s, NULL, PRIM_INT__k_s_p_s, NULL, PRIM_INT__l_s_d_s);
737
738
739 ostei_general_vrr_K(8, 0, 3, 0, 3,
740 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
741 PRIM_INT__l_s_d_s, PRIM_INT__l_s_p_s, NULL, PRIM_INT__k_s_d_s, NULL, PRIM_INT__l_s_f_s);
742
743
744 ostei_general_vrr_K(7, 0, 5, 0, 1,
745 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
746 PRIM_INT__k_s_g_s, PRIM_INT__k_s_f_s, NULL, PRIM_INT__i_s_g_s, NULL, PRIM_INT__k_s_h_s);
747
748
749 ostei_general_vrr_K(8, 0, 4, 0, 2,
750 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
751 PRIM_INT__l_s_f_s, PRIM_INT__l_s_d_s, NULL, PRIM_INT__k_s_f_s, NULL, PRIM_INT__l_s_g_s);
752
753
754 ostei_general_vrr1_I(9, 6,
755 one_over_2p, a_over_p, aop_PQ, P_PA,
756 PRIM_INT__l_s_s_s, PRIM_INT__k_s_s_s, PRIM_INT__m_s_s_s);
757
758
759 ostei_general_vrr_K(9, 0, 1, 0, 5,
760 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
761 PRIM_INT__m_s_s_s, NULL, NULL, PRIM_INT__l_s_s_s, NULL, PRIM_INT__m_s_p_s);
762
763
764 ostei_general_vrr_K(9, 0, 2, 0, 4,
765 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
766 PRIM_INT__m_s_p_s, PRIM_INT__m_s_s_s, NULL, PRIM_INT__l_s_p_s, NULL, PRIM_INT__m_s_d_s);
767
768
769 ostei_general_vrr_K(9, 0, 3, 0, 3,
770 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
771 PRIM_INT__m_s_d_s, PRIM_INT__m_s_p_s, NULL, PRIM_INT__l_s_d_s, NULL, PRIM_INT__m_s_f_s);
772
773
774 ostei_general_vrr_K(8, 0, 5, 0, 1,
775 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
776 PRIM_INT__l_s_g_s, PRIM_INT__l_s_f_s, NULL, PRIM_INT__k_s_g_s, NULL, PRIM_INT__l_s_h_s);
777
778
779 ostei_general_vrr_K(9, 0, 4, 0, 2,
780 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
781 PRIM_INT__m_s_f_s, PRIM_INT__m_s_d_s, NULL, PRIM_INT__l_s_f_s, NULL, PRIM_INT__m_s_g_s);
782
783
784 ostei_general_vrr_K(9, 0, 5, 0, 1,
785 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
786 PRIM_INT__m_s_g_s, PRIM_INT__m_s_f_s, NULL, PRIM_INT__l_s_g_s, NULL, PRIM_INT__m_s_h_s);
787
788
789
790
791 ////////////////////////////////////
792 // Accumulate contracted integrals
793 ////////////////////////////////////
794 if(lastoffset == 0)
795 {
796 contract_all(210, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
797 contract_all(315, PRIM_INT__h_s_g_s, PRIM_PTR_INT__h_s_g_s);
798 contract_all(441, PRIM_INT__h_s_h_s, PRIM_PTR_INT__h_s_h_s);
799 contract_all(280, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
800 contract_all(420, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
801 contract_all(588, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
802 contract_all(360, PRIM_INT__k_s_f_s, PRIM_PTR_INT__k_s_f_s);
803 contract_all(540, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
804 contract_all(756, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
805 contract_all(450, PRIM_INT__l_s_f_s, PRIM_PTR_INT__l_s_f_s);
806 contract_all(675, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
807 contract_all(945, PRIM_INT__l_s_h_s, PRIM_PTR_INT__l_s_h_s);
808 contract_all(550, PRIM_INT__m_s_f_s, PRIM_PTR_INT__m_s_f_s);
809 contract_all(825, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
810 contract_all(1155, PRIM_INT__m_s_h_s, PRIM_PTR_INT__m_s_h_s);
811 }
812 else
813 {
814 contract(210, shelloffsets, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
815 contract(315, shelloffsets, PRIM_INT__h_s_g_s, PRIM_PTR_INT__h_s_g_s);
816 contract(441, shelloffsets, PRIM_INT__h_s_h_s, PRIM_PTR_INT__h_s_h_s);
817 contract(280, shelloffsets, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
818 contract(420, shelloffsets, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
819 contract(588, shelloffsets, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
820 contract(360, shelloffsets, PRIM_INT__k_s_f_s, PRIM_PTR_INT__k_s_f_s);
821 contract(540, shelloffsets, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
822 contract(756, shelloffsets, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
823 contract(450, shelloffsets, PRIM_INT__l_s_f_s, PRIM_PTR_INT__l_s_f_s);
824 contract(675, shelloffsets, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
825 contract(945, shelloffsets, PRIM_INT__l_s_h_s, PRIM_PTR_INT__l_s_h_s);
826 contract(550, shelloffsets, PRIM_INT__m_s_f_s, PRIM_PTR_INT__m_s_f_s);
827 contract(825, shelloffsets, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
828 contract(1155, shelloffsets, PRIM_INT__m_s_h_s, PRIM_PTR_INT__m_s_h_s);
829 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
830 PRIM_PTR_INT__h_s_g_s += lastoffset*315;
831 PRIM_PTR_INT__h_s_h_s += lastoffset*441;
832 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
833 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
834 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
835 PRIM_PTR_INT__k_s_f_s += lastoffset*360;
836 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
837 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
838 PRIM_PTR_INT__l_s_f_s += lastoffset*450;
839 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
840 PRIM_PTR_INT__l_s_h_s += lastoffset*945;
841 PRIM_PTR_INT__m_s_f_s += lastoffset*550;
842 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
843 PRIM_PTR_INT__m_s_h_s += lastoffset*1155;
844 }
845
846 } // close loop over j
847 } // close loop over i
848
849 //Advance to the next batch
850 jstart = SIMINT_SIMD_ROUND(jend);
851
852 //////////////////////////////////////////////
853 // Contracted integrals: Horizontal recurrance
854 //////////////////////////////////////////////
855
856
857 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
858
859
860 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
861 {
862 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
863
864 // set up HRR pointers
865 double const * restrict HRR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
866 double const * restrict HRR_INT__h_s_g_s = INT__h_s_g_s + abcd * 315;
867 double const * restrict HRR_INT__h_s_h_s = INT__h_s_h_s + abcd * 441;
868 double const * restrict HRR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
869 double const * restrict HRR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
870 double const * restrict HRR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
871 double const * restrict HRR_INT__k_s_f_s = INT__k_s_f_s + abcd * 360;
872 double const * restrict HRR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
873 double const * restrict HRR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
874 double const * restrict HRR_INT__l_s_f_s = INT__l_s_f_s + abcd * 450;
875 double const * restrict HRR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
876 double const * restrict HRR_INT__l_s_h_s = INT__l_s_h_s + abcd * 945;
877 double const * restrict HRR_INT__m_s_f_s = INT__m_s_f_s + abcd * 550;
878 double const * restrict HRR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
879 double const * restrict HRR_INT__m_s_h_s = INT__m_s_h_s + abcd * 1155;
880 double * restrict HRR_INT__h_g_f_d = INT__h_g_f_d + real_abcd * 18900;
881
882 // form INT__h_p_f_s
883 ostei_general_hrr_J(5, 1, 3, 0, hAB, HRR_INT__i_s_f_s, HRR_INT__h_s_f_s, HRR_INT__h_p_f_s);
884
885 // form INT__h_p_g_s
886 ostei_general_hrr_J(5, 1, 4, 0, hAB, HRR_INT__i_s_g_s, HRR_INT__h_s_g_s, HRR_INT__h_p_g_s);
887
888 // form INT__h_p_h_s
889 ostei_general_hrr_J(5, 1, 5, 0, hAB, HRR_INT__i_s_h_s, HRR_INT__h_s_h_s, HRR_INT__h_p_h_s);
890
891 // form INT__i_p_f_s
892 ostei_general_hrr_J(6, 1, 3, 0, hAB, HRR_INT__k_s_f_s, HRR_INT__i_s_f_s, HRR_INT__i_p_f_s);
893
894 // form INT__i_p_g_s
895 ostei_general_hrr_J(6, 1, 4, 0, hAB, HRR_INT__k_s_g_s, HRR_INT__i_s_g_s, HRR_INT__i_p_g_s);
896
897 // form INT__i_p_h_s
898 ostei_general_hrr_J(6, 1, 5, 0, hAB, HRR_INT__k_s_h_s, HRR_INT__i_s_h_s, HRR_INT__i_p_h_s);
899
900 // form INT__k_p_f_s
901 ostei_general_hrr_J(7, 1, 3, 0, hAB, HRR_INT__l_s_f_s, HRR_INT__k_s_f_s, HRR_INT__k_p_f_s);
902
903 // form INT__k_p_g_s
904 ostei_general_hrr_J(7, 1, 4, 0, hAB, HRR_INT__l_s_g_s, HRR_INT__k_s_g_s, HRR_INT__k_p_g_s);
905
906 // form INT__k_p_h_s
907 ostei_general_hrr_J(7, 1, 5, 0, hAB, HRR_INT__l_s_h_s, HRR_INT__k_s_h_s, HRR_INT__k_p_h_s);
908
909 // form INT__l_p_f_s
910 ostei_general_hrr_J(8, 1, 3, 0, hAB, HRR_INT__m_s_f_s, HRR_INT__l_s_f_s, HRR_INT__l_p_f_s);
911
912 // form INT__l_p_g_s
913 ostei_general_hrr_J(8, 1, 4, 0, hAB, HRR_INT__m_s_g_s, HRR_INT__l_s_g_s, HRR_INT__l_p_g_s);
914
915 // form INT__l_p_h_s
916 ostei_general_hrr_J(8, 1, 5, 0, hAB, HRR_INT__m_s_h_s, HRR_INT__l_s_h_s, HRR_INT__l_p_h_s);
917
918 // form INT__h_d_f_s
919 ostei_general_hrr_J(5, 2, 3, 0, hAB, HRR_INT__i_p_f_s, HRR_INT__h_p_f_s, HRR_INT__h_d_f_s);
920
921 // form INT__h_d_g_s
922 ostei_general_hrr_J(5, 2, 4, 0, hAB, HRR_INT__i_p_g_s, HRR_INT__h_p_g_s, HRR_INT__h_d_g_s);
923
924 // form INT__h_d_h_s
925 ostei_general_hrr_J(5, 2, 5, 0, hAB, HRR_INT__i_p_h_s, HRR_INT__h_p_h_s, HRR_INT__h_d_h_s);
926
927 // form INT__i_d_f_s
928 ostei_general_hrr_J(6, 2, 3, 0, hAB, HRR_INT__k_p_f_s, HRR_INT__i_p_f_s, HRR_INT__i_d_f_s);
929
930 // form INT__i_d_g_s
931 ostei_general_hrr_J(6, 2, 4, 0, hAB, HRR_INT__k_p_g_s, HRR_INT__i_p_g_s, HRR_INT__i_d_g_s);
932
933 // form INT__i_d_h_s
934 ostei_general_hrr_J(6, 2, 5, 0, hAB, HRR_INT__k_p_h_s, HRR_INT__i_p_h_s, HRR_INT__i_d_h_s);
935
936 // form INT__k_d_f_s
937 ostei_general_hrr_J(7, 2, 3, 0, hAB, HRR_INT__l_p_f_s, HRR_INT__k_p_f_s, HRR_INT__k_d_f_s);
938
939 // form INT__k_d_g_s
940 ostei_general_hrr_J(7, 2, 4, 0, hAB, HRR_INT__l_p_g_s, HRR_INT__k_p_g_s, HRR_INT__k_d_g_s);
941
942 // form INT__k_d_h_s
943 ostei_general_hrr_J(7, 2, 5, 0, hAB, HRR_INT__l_p_h_s, HRR_INT__k_p_h_s, HRR_INT__k_d_h_s);
944
945 // form INT__h_f_f_s
946 ostei_general_hrr_J(5, 3, 3, 0, hAB, HRR_INT__i_d_f_s, HRR_INT__h_d_f_s, HRR_INT__h_f_f_s);
947
948 // form INT__h_f_g_s
949 ostei_general_hrr_J(5, 3, 4, 0, hAB, HRR_INT__i_d_g_s, HRR_INT__h_d_g_s, HRR_INT__h_f_g_s);
950
951 // form INT__h_f_h_s
952 ostei_general_hrr_J(5, 3, 5, 0, hAB, HRR_INT__i_d_h_s, HRR_INT__h_d_h_s, HRR_INT__h_f_h_s);
953
954 // form INT__i_f_f_s
955 ostei_general_hrr_J(6, 3, 3, 0, hAB, HRR_INT__k_d_f_s, HRR_INT__i_d_f_s, HRR_INT__i_f_f_s);
956
957 // form INT__i_f_g_s
958 ostei_general_hrr_J(6, 3, 4, 0, hAB, HRR_INT__k_d_g_s, HRR_INT__i_d_g_s, HRR_INT__i_f_g_s);
959
960 // form INT__i_f_h_s
961 ostei_general_hrr_J(6, 3, 5, 0, hAB, HRR_INT__k_d_h_s, HRR_INT__i_d_h_s, HRR_INT__i_f_h_s);
962
963 // form INT__h_g_f_s
964 ostei_general_hrr_J(5, 4, 3, 0, hAB, HRR_INT__i_f_f_s, HRR_INT__h_f_f_s, HRR_INT__h_g_f_s);
965
966 // form INT__h_g_g_s
967 ostei_general_hrr_J(5, 4, 4, 0, hAB, HRR_INT__i_f_g_s, HRR_INT__h_f_g_s, HRR_INT__h_g_g_s);
968
969 // form INT__h_g_h_s
970 ostei_general_hrr_J(5, 4, 5, 0, hAB, HRR_INT__i_f_h_s, HRR_INT__h_f_h_s, HRR_INT__h_g_h_s);
971
972 // form INT__h_g_f_p
973 HRR_L_f_p(
974 HRR_INT__h_g_f_p,
975 HRR_INT__h_g_f_s,
976 HRR_INT__h_g_g_s,
977 hCD, 315);
978
979 // form INT__h_g_g_p
980 HRR_L_g_p(
981 HRR_INT__h_g_g_p,
982 HRR_INT__h_g_g_s,
983 HRR_INT__h_g_h_s,
984 hCD, 315);
985
986 // form INT__h_g_f_d
987 HRR_L_f_d(
988 HRR_INT__h_g_f_d,
989 HRR_INT__h_g_f_p,
990 HRR_INT__h_g_g_p,
991 hCD, 315);
992
993
994 } // close HRR loop
995
996
997 } // close loop cdbatch
998
999 istart = iend;
1000 } // close loop over ab
1001
1002 return P.nshell12_clip * Q.nshell12_clip;
1003 }
1004
ostei_g_h_f_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_h_f_d)1005 int ostei_g_h_f_d(struct simint_multi_shellpair const P,
1006 struct simint_multi_shellpair const Q,
1007 double screen_tol,
1008 double * const restrict work,
1009 double * const restrict INT__g_h_f_d)
1010 {
1011 double P_AB[3*P.nshell12];
1012 struct simint_multi_shellpair P_tmp = P;
1013 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
1014 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
1015 P_tmp.AB_x = P_AB;
1016 P_tmp.AB_y = P_AB + P.nshell12;
1017 P_tmp.AB_z = P_AB + 2*P.nshell12;
1018
1019 for(int i = 0; i < P.nshell12; i++)
1020 {
1021 P_tmp.AB_x[i] = -P.AB_x[i];
1022 P_tmp.AB_y[i] = -P.AB_y[i];
1023 P_tmp.AB_z[i] = -P.AB_z[i];
1024 }
1025
1026 int ret = ostei_h_g_f_d(P_tmp, Q, screen_tol, work, INT__g_h_f_d);
1027 double buffer[18900] SIMINT_ALIGN_ARRAY_DBL;
1028
1029 for(int q = 0; q < ret; q++)
1030 {
1031 int idx = 0;
1032 for(int a = 0; a < 15; ++a)
1033 for(int b = 0; b < 21; ++b)
1034 for(int c = 0; c < 10; ++c)
1035 for(int d = 0; d < 6; ++d)
1036 buffer[idx++] = INT__g_h_f_d[q*18900+b*900+a*60+c*6+d];
1037
1038 memcpy(INT__g_h_f_d+q*18900, buffer, 18900*sizeof(double));
1039 }
1040
1041 return ret;
1042 }
1043
ostei_h_g_d_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__h_g_d_f)1044 int ostei_h_g_d_f(struct simint_multi_shellpair const P,
1045 struct simint_multi_shellpair const Q,
1046 double screen_tol,
1047 double * const restrict work,
1048 double * const restrict INT__h_g_d_f)
1049 {
1050 double Q_AB[3*Q.nshell12];
1051 struct simint_multi_shellpair Q_tmp = Q;
1052 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1053 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1054 Q_tmp.AB_x = Q_AB;
1055 Q_tmp.AB_y = Q_AB + Q.nshell12;
1056 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1057
1058 for(int i = 0; i < Q.nshell12; i++)
1059 {
1060 Q_tmp.AB_x[i] = -Q.AB_x[i];
1061 Q_tmp.AB_y[i] = -Q.AB_y[i];
1062 Q_tmp.AB_z[i] = -Q.AB_z[i];
1063 }
1064
1065 int ret = ostei_h_g_f_d(P, Q_tmp, screen_tol, work, INT__h_g_d_f);
1066 double buffer[18900] SIMINT_ALIGN_ARRAY_DBL;
1067
1068 for(int q = 0; q < ret; q++)
1069 {
1070 int idx = 0;
1071 for(int a = 0; a < 21; ++a)
1072 for(int b = 0; b < 15; ++b)
1073 for(int c = 0; c < 6; ++c)
1074 for(int d = 0; d < 10; ++d)
1075 buffer[idx++] = INT__h_g_d_f[q*18900+a*900+b*60+d*6+c];
1076
1077 memcpy(INT__h_g_d_f+q*18900, buffer, 18900*sizeof(double));
1078 }
1079
1080 return ret;
1081 }
1082
ostei_g_h_d_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_h_d_f)1083 int ostei_g_h_d_f(struct simint_multi_shellpair const P,
1084 struct simint_multi_shellpair const Q,
1085 double screen_tol,
1086 double * const restrict work,
1087 double * const restrict INT__g_h_d_f)
1088 {
1089 double P_AB[3*P.nshell12];
1090 struct simint_multi_shellpair P_tmp = P;
1091 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
1092 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
1093 P_tmp.AB_x = P_AB;
1094 P_tmp.AB_y = P_AB + P.nshell12;
1095 P_tmp.AB_z = P_AB + 2*P.nshell12;
1096
1097 for(int i = 0; i < P.nshell12; i++)
1098 {
1099 P_tmp.AB_x[i] = -P.AB_x[i];
1100 P_tmp.AB_y[i] = -P.AB_y[i];
1101 P_tmp.AB_z[i] = -P.AB_z[i];
1102 }
1103
1104 double Q_AB[3*Q.nshell12];
1105 struct simint_multi_shellpair Q_tmp = Q;
1106 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1107 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1108 Q_tmp.AB_x = Q_AB;
1109 Q_tmp.AB_y = Q_AB + Q.nshell12;
1110 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1111
1112 for(int i = 0; i < Q.nshell12; i++)
1113 {
1114 Q_tmp.AB_x[i] = -Q.AB_x[i];
1115 Q_tmp.AB_y[i] = -Q.AB_y[i];
1116 Q_tmp.AB_z[i] = -Q.AB_z[i];
1117 }
1118
1119 int ret = ostei_h_g_f_d(P_tmp, Q_tmp, screen_tol, work, INT__g_h_d_f);
1120 double buffer[18900] SIMINT_ALIGN_ARRAY_DBL;
1121
1122 for(int q = 0; q < ret; q++)
1123 {
1124 int idx = 0;
1125 for(int a = 0; a < 15; ++a)
1126 for(int b = 0; b < 21; ++b)
1127 for(int c = 0; c < 6; ++c)
1128 for(int d = 0; d < 10; ++d)
1129 buffer[idx++] = INT__g_h_d_f[q*18900+b*900+a*60+d*6+c];
1130
1131 memcpy(INT__g_h_d_f+q*18900, buffer, 18900*sizeof(double));
1132 }
1133
1134 return ret;
1135 }
1136
1137