1 #include "simint/boys/boys.h"
2 #include "simint/ostei/gen/ostei_generated.h"
3 #include "simint/vectorization/vectorization.h"
4 #include <math.h>
5 #include <string.h>
6
7
ostei_i_h_h_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__i_h_h_d)8 int ostei_i_h_h_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__i_h_h_d)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__i_h_h_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__i_s_h_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__i_s_i_s = work + (SIMINT_NSHELL_SIMD * 588);
31 double * const INT__i_s_k_s = work + (SIMINT_NSHELL_SIMD * 1372);
32 double * const INT__k_s_h_s = work + (SIMINT_NSHELL_SIMD * 2380);
33 double * const INT__k_s_i_s = work + (SIMINT_NSHELL_SIMD * 3136);
34 double * const INT__k_s_k_s = work + (SIMINT_NSHELL_SIMD * 4144);
35 double * const INT__l_s_h_s = work + (SIMINT_NSHELL_SIMD * 5440);
36 double * const INT__l_s_i_s = work + (SIMINT_NSHELL_SIMD * 6385);
37 double * const INT__l_s_k_s = work + (SIMINT_NSHELL_SIMD * 7645);
38 double * const INT__m_s_h_s = work + (SIMINT_NSHELL_SIMD * 9265);
39 double * const INT__m_s_i_s = work + (SIMINT_NSHELL_SIMD * 10420);
40 double * const INT__m_s_k_s = work + (SIMINT_NSHELL_SIMD * 11960);
41 double * const INT__n_s_h_s = work + (SIMINT_NSHELL_SIMD * 13940);
42 double * const INT__n_s_i_s = work + (SIMINT_NSHELL_SIMD * 15326);
43 double * const INT__n_s_k_s = work + (SIMINT_NSHELL_SIMD * 17174);
44 double * const INT__o_s_h_s = work + (SIMINT_NSHELL_SIMD * 19550);
45 double * const INT__o_s_i_s = work + (SIMINT_NSHELL_SIMD * 21188);
46 double * const INT__o_s_k_s = work + (SIMINT_NSHELL_SIMD * 23372);
47 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*26180);
48 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 19;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 40;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_p_s = primwork + 94;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 157;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 265;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 367;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 493;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 709;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 1009;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 1169;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 1379;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 1739;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_g_s = primwork + 2239;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 2839;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 3064;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 3379;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 3919;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_g_s = primwork + 4669;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_h_s = primwork + 5569;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 6514;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 6808;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 7249;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 8005;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_g_s = primwork + 9055;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_h_s = primwork + 10315;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_i_s = primwork + 11638;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 12814;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 13178;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 13766;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 14774;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_g_s = primwork + 16174;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_h_s = primwork + 17854;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_i_s = primwork + 19618;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_k_s = primwork + 21186;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 22194;
84 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 22626;
85 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 23382;
86 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 24678;
87 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_g_s = primwork + 26478;
88 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_h_s = primwork + 28638;
89 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_i_s = primwork + 30906;
90 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_k_s = primwork + 32922;
91 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_s_s = primwork + 34218;
92 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_p_s = primwork + 34713;
93 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_d_s = primwork + 35658;
94 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_f_s = primwork + 37278;
95 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_g_s = primwork + 39528;
96 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_h_s = primwork + 42228;
97 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_i_s = primwork + 45063;
98 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_k_s = primwork + 47583;
99 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_s_s = primwork + 49203;
100 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_p_s = primwork + 49753;
101 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_d_s = primwork + 50908;
102 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_f_s = primwork + 52888;
103 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_g_s = primwork + 55638;
104 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_h_s = primwork + 58938;
105 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_i_s = primwork + 62403;
106 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_k_s = primwork + 65483;
107 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_s_s = primwork + 67463;
108 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_p_s = primwork + 68057;
109 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_d_s = primwork + 69443;
110 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_f_s = primwork + 71819;
111 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_g_s = primwork + 75119;
112 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_h_s = primwork + 79079;
113 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_i_s = primwork + 83237;
114 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_k_s = primwork + 86933;
115 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_s_s = primwork + 89309;
116 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_p_s = primwork + 89933;
117 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_d_s = primwork + 91571;
118 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_f_s = primwork + 94379;
119 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_g_s = primwork + 98279;
120 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_h_s = primwork + 102959;
121 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_i_s = primwork + 107873;
122 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_k_s = primwork + 112241;
123 double * const hrrwork = (double *)(primwork + 115049);
124 double * const HRR_INT__i_p_h_s = hrrwork + 0;
125 double * const HRR_INT__i_p_i_s = hrrwork + 1764;
126 double * const HRR_INT__i_p_k_s = hrrwork + 4116;
127 double * const HRR_INT__i_d_h_s = hrrwork + 7140;
128 double * const HRR_INT__i_d_i_s = hrrwork + 10668;
129 double * const HRR_INT__i_d_k_s = hrrwork + 15372;
130 double * const HRR_INT__i_f_h_s = hrrwork + 21420;
131 double * const HRR_INT__i_f_i_s = hrrwork + 27300;
132 double * const HRR_INT__i_f_k_s = hrrwork + 35140;
133 double * const HRR_INT__i_g_h_s = hrrwork + 45220;
134 double * const HRR_INT__i_g_i_s = hrrwork + 54040;
135 double * const HRR_INT__i_g_k_s = hrrwork + 65800;
136 double * const HRR_INT__i_h_h_s = hrrwork + 80920;
137 double * const HRR_INT__i_h_h_p = hrrwork + 93268;
138 double * const HRR_INT__i_h_i_s = hrrwork + 130312;
139 double * const HRR_INT__i_h_i_p = hrrwork + 146776;
140 double * const HRR_INT__i_h_k_s = hrrwork + 196168;
141 double * const HRR_INT__k_p_h_s = hrrwork + 217336;
142 double * const HRR_INT__k_p_i_s = hrrwork + 219604;
143 double * const HRR_INT__k_p_k_s = hrrwork + 222628;
144 double * const HRR_INT__k_d_h_s = hrrwork + 226516;
145 double * const HRR_INT__k_d_i_s = hrrwork + 231052;
146 double * const HRR_INT__k_d_k_s = hrrwork + 237100;
147 double * const HRR_INT__k_f_h_s = hrrwork + 244876;
148 double * const HRR_INT__k_f_i_s = hrrwork + 252436;
149 double * const HRR_INT__k_f_k_s = hrrwork + 262516;
150 double * const HRR_INT__k_g_h_s = hrrwork + 275476;
151 double * const HRR_INT__k_g_i_s = hrrwork + 286816;
152 double * const HRR_INT__k_g_k_s = hrrwork + 301936;
153 double * const HRR_INT__l_p_h_s = hrrwork + 321376;
154 double * const HRR_INT__l_p_i_s = hrrwork + 324211;
155 double * const HRR_INT__l_p_k_s = hrrwork + 327991;
156 double * const HRR_INT__l_d_h_s = hrrwork + 332851;
157 double * const HRR_INT__l_d_i_s = hrrwork + 338521;
158 double * const HRR_INT__l_d_k_s = hrrwork + 346081;
159 double * const HRR_INT__l_f_h_s = hrrwork + 355801;
160 double * const HRR_INT__l_f_i_s = hrrwork + 365251;
161 double * const HRR_INT__l_f_k_s = hrrwork + 377851;
162 double * const HRR_INT__m_p_h_s = hrrwork + 394051;
163 double * const HRR_INT__m_p_i_s = hrrwork + 397516;
164 double * const HRR_INT__m_p_k_s = hrrwork + 402136;
165 double * const HRR_INT__m_d_h_s = hrrwork + 408076;
166 double * const HRR_INT__m_d_i_s = hrrwork + 415006;
167 double * const HRR_INT__m_d_k_s = hrrwork + 424246;
168 double * const HRR_INT__n_p_h_s = hrrwork + 436126;
169 double * const HRR_INT__n_p_i_s = hrrwork + 440284;
170 double * const HRR_INT__n_p_k_s = hrrwork + 445828;
171
172
173 // Create constants
174 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
175 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
176 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
177 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
178 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
179 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
180 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
181 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
182 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
183 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
184 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
185 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
186
187
188 ////////////////////////////////////////
189 // Loop over shells and primitives
190 ////////////////////////////////////////
191
192 real_abcd = 0;
193 istart = 0;
194 for(ab = 0; ab < P.nshell12_clip; ++ab)
195 {
196 const int iend = istart + P.nprim12[ab];
197
198 cd = 0;
199 jstart = 0;
200
201 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
202 {
203 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
204 int jend = jstart;
205 for(i = 0; i < nshellbatch; i++)
206 jend += Q.nprim12[cd+i];
207
208 // Clear the beginning of the workspace (where we are accumulating integrals)
209 memset(work, 0, SIMINT_NSHELL_SIMD * 26180 * sizeof(double));
210 abcd = 0;
211
212
213 for(i = istart; i < iend; ++i)
214 {
215 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
216
217 if(check_screen)
218 {
219 // Skip this whole thing if always insignificant
220 if((P.screen[i] * Q.screen_max) < screen_tol)
221 continue;
222 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
223 }
224
225 icd = 0;
226 iprimcd = 0;
227 nprim_icd = Q.nprim12[cd];
228 double * restrict PRIM_PTR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
229 double * restrict PRIM_PTR_INT__i_s_i_s = INT__i_s_i_s + abcd * 784;
230 double * restrict PRIM_PTR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
231 double * restrict PRIM_PTR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
232 double * restrict PRIM_PTR_INT__k_s_i_s = INT__k_s_i_s + abcd * 1008;
233 double * restrict PRIM_PTR_INT__k_s_k_s = INT__k_s_k_s + abcd * 1296;
234 double * restrict PRIM_PTR_INT__l_s_h_s = INT__l_s_h_s + abcd * 945;
235 double * restrict PRIM_PTR_INT__l_s_i_s = INT__l_s_i_s + abcd * 1260;
236 double * restrict PRIM_PTR_INT__l_s_k_s = INT__l_s_k_s + abcd * 1620;
237 double * restrict PRIM_PTR_INT__m_s_h_s = INT__m_s_h_s + abcd * 1155;
238 double * restrict PRIM_PTR_INT__m_s_i_s = INT__m_s_i_s + abcd * 1540;
239 double * restrict PRIM_PTR_INT__m_s_k_s = INT__m_s_k_s + abcd * 1980;
240 double * restrict PRIM_PTR_INT__n_s_h_s = INT__n_s_h_s + abcd * 1386;
241 double * restrict PRIM_PTR_INT__n_s_i_s = INT__n_s_i_s + abcd * 1848;
242 double * restrict PRIM_PTR_INT__n_s_k_s = INT__n_s_k_s + abcd * 2376;
243 double * restrict PRIM_PTR_INT__o_s_h_s = INT__o_s_h_s + abcd * 1638;
244 double * restrict PRIM_PTR_INT__o_s_i_s = INT__o_s_i_s + abcd * 2184;
245 double * restrict PRIM_PTR_INT__o_s_k_s = INT__o_s_k_s + abcd * 2808;
246
247
248
249 // Load these one per loop over i
250 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
251 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
252 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
253
254 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
255
256 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
257 {
258 // calculate the shell offsets
259 // these are the offset from the shell pointed to by cd
260 // for each element
261 int shelloffsets[SIMINT_SIMD_LEN] = {0};
262 int lastoffset = 0;
263 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
264
265 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
266 {
267 // Handle if the first element of the vector is a new shell
268 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
269 {
270 nprim_icd += Q.nprim12[cd + (++icd)];
271 PRIM_PTR_INT__i_s_h_s += 588;
272 PRIM_PTR_INT__i_s_i_s += 784;
273 PRIM_PTR_INT__i_s_k_s += 1008;
274 PRIM_PTR_INT__k_s_h_s += 756;
275 PRIM_PTR_INT__k_s_i_s += 1008;
276 PRIM_PTR_INT__k_s_k_s += 1296;
277 PRIM_PTR_INT__l_s_h_s += 945;
278 PRIM_PTR_INT__l_s_i_s += 1260;
279 PRIM_PTR_INT__l_s_k_s += 1620;
280 PRIM_PTR_INT__m_s_h_s += 1155;
281 PRIM_PTR_INT__m_s_i_s += 1540;
282 PRIM_PTR_INT__m_s_k_s += 1980;
283 PRIM_PTR_INT__n_s_h_s += 1386;
284 PRIM_PTR_INT__n_s_i_s += 1848;
285 PRIM_PTR_INT__n_s_k_s += 2376;
286 PRIM_PTR_INT__o_s_h_s += 1638;
287 PRIM_PTR_INT__o_s_i_s += 2184;
288 PRIM_PTR_INT__o_s_k_s += 2808;
289 }
290 iprimcd++;
291 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
292 {
293 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
294 {
295 shelloffsets[n] = shelloffsets[n-1] + 1;
296 lastoffset++;
297 nprim_icd += Q.nprim12[cd + (++icd)];
298 }
299 else
300 shelloffsets[n] = shelloffsets[n-1];
301 iprimcd++;
302 }
303 }
304 else
305 iprimcd += SIMINT_SIMD_LEN;
306
307 // Do we have to compute this vector (or has it been screened out)?
308 // (not_screened != 0 means we have to do this vector)
309 if(check_screen)
310 {
311 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
312 if(vmax < screen_tol)
313 {
314 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
315 PRIM_PTR_INT__i_s_i_s += lastoffset*784;
316 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
317 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
318 PRIM_PTR_INT__k_s_i_s += lastoffset*1008;
319 PRIM_PTR_INT__k_s_k_s += lastoffset*1296;
320 PRIM_PTR_INT__l_s_h_s += lastoffset*945;
321 PRIM_PTR_INT__l_s_i_s += lastoffset*1260;
322 PRIM_PTR_INT__l_s_k_s += lastoffset*1620;
323 PRIM_PTR_INT__m_s_h_s += lastoffset*1155;
324 PRIM_PTR_INT__m_s_i_s += lastoffset*1540;
325 PRIM_PTR_INT__m_s_k_s += lastoffset*1980;
326 PRIM_PTR_INT__n_s_h_s += lastoffset*1386;
327 PRIM_PTR_INT__n_s_i_s += lastoffset*1848;
328 PRIM_PTR_INT__n_s_k_s += lastoffset*2376;
329 PRIM_PTR_INT__o_s_h_s += lastoffset*1638;
330 PRIM_PTR_INT__o_s_i_s += lastoffset*2184;
331 PRIM_PTR_INT__o_s_k_s += lastoffset*2808;
332 continue;
333 }
334 }
335
336 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
337 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
338 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
339 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
340
341
342 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
343 SIMINT_DBLTYPE PQ[3];
344 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
345 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
346 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
347 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
348 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
349 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
350
351 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
352 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
353 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
354 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
355 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
356 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
357 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
358
359 // NOTE: Minus sign!
360 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
361 SIMINT_DBLTYPE aop_PQ[3];
362 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
363 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
364 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
365
366 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
367 SIMINT_DBLTYPE aoq_PQ[3];
368 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
369 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
370 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
371 // Put a minus sign here so we don't have to in RR routines
372 a_over_q = SIMINT_NEG(a_over_q);
373
374
375 //////////////////////////////////////////////
376 // Fjt function section
377 // Maximum v value: 18
378 //////////////////////////////////////////////
379 // The parameter to the Fjt function
380 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
381
382
383 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
384
385
386 boys_F_split(PRIM_INT__s_s_s_s, F_x, 18);
387 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
388 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
389 for(n = 0; n <= 18; n++)
390 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
391
392 //////////////////////////////////////////////
393 // Primitive integrals: Vertical recurrance
394 //////////////////////////////////////////////
395
396 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
397 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
398 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
399 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
400 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
401 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
402 const SIMINT_DBLTYPE vrr_const_7_over_2p = SIMINT_MUL(const_7, one_over_2p);
403 const SIMINT_DBLTYPE vrr_const_8_over_2p = SIMINT_MUL(const_8, one_over_2p);
404 const SIMINT_DBLTYPE vrr_const_9_over_2p = SIMINT_MUL(const_9, one_over_2p);
405 const SIMINT_DBLTYPE vrr_const_10_over_2p = SIMINT_MUL(const_10, one_over_2p);
406 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
407 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
408 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
409 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
410 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
411 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
412 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
413 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
414 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
415 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
416 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
417 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
418 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
419 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
420 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
421 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
422 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
423
424
425
426 // Forming PRIM_INT__p_s_s_s[18 * 3];
427 for(n = 0; n < 18; ++n) // loop over orders of auxiliary function
428 {
429
430 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
431 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]);
432
433 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
434 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]);
435
436 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
437 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]);
438
439 }
440
441
442
443 // Forming PRIM_INT__d_s_s_s[17 * 6];
444 for(n = 0; n < 17; ++n) // loop over orders of auxiliary function
445 {
446
447 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
448 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]);
449 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]);
450
451 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
452 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]);
453
454 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
455 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]);
456
457 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
458 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]);
459 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]);
460
461 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
462 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]);
463
464 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
465 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]);
466 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]);
467
468 }
469
470
471
472 // Forming PRIM_INT__f_s_s_s[16 * 10];
473 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
474 {
475
476 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
477 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]);
478 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]);
479
480 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
481 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]);
482
483 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
484 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]);
485
486 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
487 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]);
488
489 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
490 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]);
491
492 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
493 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]);
494
495 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
496 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]);
497 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]);
498
499 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
500 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]);
501
502 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
503 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]);
504
505 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
506 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]);
507 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]);
508
509 }
510
511
512 VRR_I_g_s_s_s(
513 PRIM_INT__g_s_s_s,
514 PRIM_INT__f_s_s_s,
515 PRIM_INT__d_s_s_s,
516 P_PA,
517 a_over_p,
518 aop_PQ,
519 one_over_2p,
520 15);
521
522
523 VRR_I_h_s_s_s(
524 PRIM_INT__h_s_s_s,
525 PRIM_INT__g_s_s_s,
526 PRIM_INT__f_s_s_s,
527 P_PA,
528 a_over_p,
529 aop_PQ,
530 one_over_2p,
531 14);
532
533
534 ostei_general_vrr1_I(6, 13,
535 one_over_2p, a_over_p, aop_PQ, P_PA,
536 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
537
538
539 ostei_general_vrr_K(6, 0, 1, 0, 7,
540 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
541 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
542
543
544 ostei_general_vrr_K(5, 0, 1, 0, 7,
545 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
546 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
547
548
549 ostei_general_vrr_K(6, 0, 2, 0, 6,
550 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
551 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);
552
553
554 VRR_K_g_s_p_s(
555 PRIM_INT__g_s_p_s,
556 PRIM_INT__g_s_s_s,
557 PRIM_INT__f_s_s_s,
558 Q_PA,
559 aoq_PQ,
560 one_over_2pq,
561 7);
562
563
564 ostei_general_vrr_K(5, 0, 2, 0, 6,
565 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
566 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);
567
568
569 ostei_general_vrr_K(6, 0, 3, 0, 5,
570 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
571 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);
572
573
574 VRR_K_f_s_p_s(
575 PRIM_INT__f_s_p_s,
576 PRIM_INT__f_s_s_s,
577 PRIM_INT__d_s_s_s,
578 Q_PA,
579 aoq_PQ,
580 one_over_2pq,
581 7);
582
583
584 ostei_general_vrr_K(4, 0, 2, 0, 6,
585 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
586 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);
587
588
589 ostei_general_vrr_K(5, 0, 3, 0, 5,
590 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
591 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);
592
593
594 ostei_general_vrr_K(6, 0, 4, 0, 4,
595 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
596 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);
597
598
599
600 // Forming PRIM_INT__d_s_p_s[7 * 18];
601 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
602 {
603
604 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
605 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]);
606 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]);
607
608 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
609 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]);
610
611 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
612 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]);
613
614 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
615 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]);
616 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]);
617
618 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
619 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]);
620 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]);
621
622 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
623 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]);
624
625 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
626 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]);
627 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]);
628
629 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
630 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]);
631
632 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
633 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]);
634 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]);
635
636 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
637 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]);
638
639 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
640 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]);
641 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]);
642
643 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
644 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]);
645
646 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
647 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]);
648
649 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
650 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]);
651 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]);
652
653 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
654 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]);
655 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]);
656
657 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
658 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]);
659
660 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
661 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]);
662
663 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
664 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]);
665 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]);
666
667 }
668
669
670 VRR_K_f_s_d_s(
671 PRIM_INT__f_s_d_s,
672 PRIM_INT__f_s_p_s,
673 PRIM_INT__f_s_s_s,
674 PRIM_INT__d_s_p_s,
675 Q_PA,
676 a_over_q,
677 aoq_PQ,
678 one_over_2pq,
679 one_over_2q,
680 6);
681
682
683 ostei_general_vrr_K(4, 0, 3, 0, 5,
684 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
685 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);
686
687
688 ostei_general_vrr_K(5, 0, 4, 0, 4,
689 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
690 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);
691
692
693 ostei_general_vrr_K(6, 0, 5, 0, 3,
694 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
695 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);
696
697
698
699 // Forming PRIM_INT__p_s_p_s[7 * 9];
700 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
701 {
702
703 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
704 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]);
705 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]);
706
707 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
708 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]);
709
710 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
711 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]);
712
713 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 1]);
714 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]);
715
716 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
717 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]);
718 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]);
719
720 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
721 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]);
722
723 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 2]);
724 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]);
725
726 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 2]);
727 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]);
728
729 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
730 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]);
731 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]);
732
733 }
734
735
736 VRR_K_d_s_d_s(
737 PRIM_INT__d_s_d_s,
738 PRIM_INT__d_s_p_s,
739 PRIM_INT__d_s_s_s,
740 PRIM_INT__p_s_p_s,
741 Q_PA,
742 a_over_q,
743 aoq_PQ,
744 one_over_2pq,
745 one_over_2q,
746 6);
747
748
749 ostei_general_vrr_K(3, 0, 3, 0, 5,
750 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
751 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);
752
753
754 ostei_general_vrr_K(4, 0, 4, 0, 4,
755 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
756 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);
757
758
759 ostei_general_vrr_K(5, 0, 5, 0, 3,
760 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
761 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);
762
763
764 ostei_general_vrr_K(6, 0, 6, 0, 2,
765 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
766 PRIM_INT__i_s_h_s, PRIM_INT__i_s_g_s, NULL, PRIM_INT__h_s_h_s, NULL, PRIM_INT__i_s_i_s);
767
768
769 ostei_general_vrr1_I(7, 12,
770 one_over_2p, a_over_p, aop_PQ, P_PA,
771 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
772
773
774 ostei_general_vrr_K(7, 0, 1, 0, 7,
775 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
776 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
777
778
779 ostei_general_vrr_K(7, 0, 2, 0, 6,
780 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
781 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);
782
783
784 ostei_general_vrr_K(7, 0, 3, 0, 5,
785 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
786 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);
787
788
789 ostei_general_vrr_K(7, 0, 4, 0, 4,
790 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
791 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);
792
793
794 ostei_general_vrr_K(7, 0, 5, 0, 3,
795 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
796 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);
797
798
799
800 // Forming PRIM_INT__s_s_p_s[7 * 3];
801 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
802 {
803
804 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
805 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]);
806
807 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
808 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]);
809
810 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
811 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]);
812
813 }
814
815
816
817 // Forming PRIM_INT__p_s_d_s[6 * 18];
818 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
819 {
820
821 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 0]);
822 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_p_s[(n+1) * 9 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
823 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_d_s[n * 18 + 0]);
824 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
825
826 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 1]);
827 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_p_s[(n+1) * 9 + 1], PRIM_INT__p_s_d_s[n * 18 + 3]);
828 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_d_s[n * 18 + 3]);
829
830 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 2]);
831 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_p_s[(n+1) * 9 + 2], PRIM_INT__p_s_d_s[n * 18 + 5]);
832 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_d_s[n * 18 + 5]);
833
834 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 3]);
835 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_p_s[(n+1) * 9 + 3], PRIM_INT__p_s_d_s[n * 18 + 6]);
836 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_d_s[n * 18 + 6]);
837
838 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 4]);
839 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_p_s[(n+1) * 9 + 4], PRIM_INT__p_s_d_s[n * 18 + 9]);
840 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_d_s[n * 18 + 9]);
841 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_d_s[n * 18 + 9]);
842
843 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 5]);
844 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_p_s[(n+1) * 9 + 5], PRIM_INT__p_s_d_s[n * 18 + 11]);
845 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_d_s[n * 18 + 11]);
846
847 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_p_s[n * 9 + 6]);
848 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_p_s[(n+1) * 9 + 6], PRIM_INT__p_s_d_s[n * 18 + 12]);
849 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_d_s[n * 18 + 12]);
850
851 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_p_s[n * 9 + 7]);
852 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_p_s[(n+1) * 9 + 7], PRIM_INT__p_s_d_s[n * 18 + 15]);
853 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_d_s[n * 18 + 15]);
854
855 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_p_s[n * 9 + 8]);
856 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_p_s[(n+1) * 9 + 8], PRIM_INT__p_s_d_s[n * 18 + 17]);
857 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_d_s[n * 18 + 17]);
858 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_d_s[n * 18 + 17]);
859
860 }
861
862
863 VRR_K_d_s_f_s(
864 PRIM_INT__d_s_f_s,
865 PRIM_INT__d_s_d_s,
866 PRIM_INT__d_s_p_s,
867 PRIM_INT__p_s_d_s,
868 Q_PA,
869 a_over_q,
870 aoq_PQ,
871 one_over_2pq,
872 one_over_2q,
873 5);
874
875
876 ostei_general_vrr_K(3, 0, 4, 0, 4,
877 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
878 PRIM_INT__f_s_f_s, PRIM_INT__f_s_d_s, NULL, PRIM_INT__d_s_f_s, NULL, PRIM_INT__f_s_g_s);
879
880
881 ostei_general_vrr_K(4, 0, 5, 0, 3,
882 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
883 PRIM_INT__g_s_g_s, PRIM_INT__g_s_f_s, NULL, PRIM_INT__f_s_g_s, NULL, PRIM_INT__g_s_h_s);
884
885
886 ostei_general_vrr_K(5, 0, 6, 0, 2,
887 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
888 PRIM_INT__h_s_h_s, PRIM_INT__h_s_g_s, NULL, PRIM_INT__g_s_h_s, NULL, PRIM_INT__h_s_i_s);
889
890
891 ostei_general_vrr_K(6, 0, 7, 0, 1,
892 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
893 PRIM_INT__i_s_i_s, PRIM_INT__i_s_h_s, NULL, PRIM_INT__h_s_i_s, NULL, PRIM_INT__i_s_k_s);
894
895
896 ostei_general_vrr_K(7, 0, 6, 0, 2,
897 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
898 PRIM_INT__k_s_h_s, PRIM_INT__k_s_g_s, NULL, PRIM_INT__i_s_h_s, NULL, PRIM_INT__k_s_i_s);
899
900
901 ostei_general_vrr1_I(8, 11,
902 one_over_2p, a_over_p, aop_PQ, P_PA,
903 PRIM_INT__k_s_s_s, PRIM_INT__i_s_s_s, PRIM_INT__l_s_s_s);
904
905
906 ostei_general_vrr_K(8, 0, 1, 0, 7,
907 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
908 PRIM_INT__l_s_s_s, NULL, NULL, PRIM_INT__k_s_s_s, NULL, PRIM_INT__l_s_p_s);
909
910
911 ostei_general_vrr_K(8, 0, 2, 0, 6,
912 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
913 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);
914
915
916 ostei_general_vrr_K(8, 0, 3, 0, 5,
917 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
918 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);
919
920
921 ostei_general_vrr_K(8, 0, 4, 0, 4,
922 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
923 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);
924
925
926 ostei_general_vrr_K(8, 0, 5, 0, 3,
927 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
928 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);
929
930
931 ostei_general_vrr_K(7, 0, 7, 0, 1,
932 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
933 PRIM_INT__k_s_i_s, PRIM_INT__k_s_h_s, NULL, PRIM_INT__i_s_i_s, NULL, PRIM_INT__k_s_k_s);
934
935
936 ostei_general_vrr_K(8, 0, 6, 0, 2,
937 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
938 PRIM_INT__l_s_h_s, PRIM_INT__l_s_g_s, NULL, PRIM_INT__k_s_h_s, NULL, PRIM_INT__l_s_i_s);
939
940
941 ostei_general_vrr1_I(9, 10,
942 one_over_2p, a_over_p, aop_PQ, P_PA,
943 PRIM_INT__l_s_s_s, PRIM_INT__k_s_s_s, PRIM_INT__m_s_s_s);
944
945
946 ostei_general_vrr_K(9, 0, 1, 0, 7,
947 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
948 PRIM_INT__m_s_s_s, NULL, NULL, PRIM_INT__l_s_s_s, NULL, PRIM_INT__m_s_p_s);
949
950
951 ostei_general_vrr_K(9, 0, 2, 0, 6,
952 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
953 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);
954
955
956 ostei_general_vrr_K(9, 0, 3, 0, 5,
957 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
958 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);
959
960
961 ostei_general_vrr_K(9, 0, 4, 0, 4,
962 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
963 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);
964
965
966 ostei_general_vrr_K(9, 0, 5, 0, 3,
967 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
968 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);
969
970
971 ostei_general_vrr_K(8, 0, 7, 0, 1,
972 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
973 PRIM_INT__l_s_i_s, PRIM_INT__l_s_h_s, NULL, PRIM_INT__k_s_i_s, NULL, PRIM_INT__l_s_k_s);
974
975
976 ostei_general_vrr_K(9, 0, 6, 0, 2,
977 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
978 PRIM_INT__m_s_h_s, PRIM_INT__m_s_g_s, NULL, PRIM_INT__l_s_h_s, NULL, PRIM_INT__m_s_i_s);
979
980
981 ostei_general_vrr1_I(10, 9,
982 one_over_2p, a_over_p, aop_PQ, P_PA,
983 PRIM_INT__m_s_s_s, PRIM_INT__l_s_s_s, PRIM_INT__n_s_s_s);
984
985
986 ostei_general_vrr_K(10, 0, 1, 0, 7,
987 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
988 PRIM_INT__n_s_s_s, NULL, NULL, PRIM_INT__m_s_s_s, NULL, PRIM_INT__n_s_p_s);
989
990
991 ostei_general_vrr_K(10, 0, 2, 0, 6,
992 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
993 PRIM_INT__n_s_p_s, PRIM_INT__n_s_s_s, NULL, PRIM_INT__m_s_p_s, NULL, PRIM_INT__n_s_d_s);
994
995
996 ostei_general_vrr_K(10, 0, 3, 0, 5,
997 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
998 PRIM_INT__n_s_d_s, PRIM_INT__n_s_p_s, NULL, PRIM_INT__m_s_d_s, NULL, PRIM_INT__n_s_f_s);
999
1000
1001 ostei_general_vrr_K(10, 0, 4, 0, 4,
1002 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1003 PRIM_INT__n_s_f_s, PRIM_INT__n_s_d_s, NULL, PRIM_INT__m_s_f_s, NULL, PRIM_INT__n_s_g_s);
1004
1005
1006 ostei_general_vrr_K(10, 0, 5, 0, 3,
1007 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1008 PRIM_INT__n_s_g_s, PRIM_INT__n_s_f_s, NULL, PRIM_INT__m_s_g_s, NULL, PRIM_INT__n_s_h_s);
1009
1010
1011 ostei_general_vrr_K(9, 0, 7, 0, 1,
1012 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1013 PRIM_INT__m_s_i_s, PRIM_INT__m_s_h_s, NULL, PRIM_INT__l_s_i_s, NULL, PRIM_INT__m_s_k_s);
1014
1015
1016 ostei_general_vrr_K(10, 0, 6, 0, 2,
1017 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1018 PRIM_INT__n_s_h_s, PRIM_INT__n_s_g_s, NULL, PRIM_INT__m_s_h_s, NULL, PRIM_INT__n_s_i_s);
1019
1020
1021 ostei_general_vrr1_I(11, 8,
1022 one_over_2p, a_over_p, aop_PQ, P_PA,
1023 PRIM_INT__n_s_s_s, PRIM_INT__m_s_s_s, PRIM_INT__o_s_s_s);
1024
1025
1026 ostei_general_vrr_K(11, 0, 1, 0, 7,
1027 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1028 PRIM_INT__o_s_s_s, NULL, NULL, PRIM_INT__n_s_s_s, NULL, PRIM_INT__o_s_p_s);
1029
1030
1031 ostei_general_vrr_K(11, 0, 2, 0, 6,
1032 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1033 PRIM_INT__o_s_p_s, PRIM_INT__o_s_s_s, NULL, PRIM_INT__n_s_p_s, NULL, PRIM_INT__o_s_d_s);
1034
1035
1036 ostei_general_vrr_K(11, 0, 3, 0, 5,
1037 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1038 PRIM_INT__o_s_d_s, PRIM_INT__o_s_p_s, NULL, PRIM_INT__n_s_d_s, NULL, PRIM_INT__o_s_f_s);
1039
1040
1041 ostei_general_vrr_K(11, 0, 4, 0, 4,
1042 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1043 PRIM_INT__o_s_f_s, PRIM_INT__o_s_d_s, NULL, PRIM_INT__n_s_f_s, NULL, PRIM_INT__o_s_g_s);
1044
1045
1046 ostei_general_vrr_K(11, 0, 5, 0, 3,
1047 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1048 PRIM_INT__o_s_g_s, PRIM_INT__o_s_f_s, NULL, PRIM_INT__n_s_g_s, NULL, PRIM_INT__o_s_h_s);
1049
1050
1051 ostei_general_vrr_K(10, 0, 7, 0, 1,
1052 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1053 PRIM_INT__n_s_i_s, PRIM_INT__n_s_h_s, NULL, PRIM_INT__m_s_i_s, NULL, PRIM_INT__n_s_k_s);
1054
1055
1056 ostei_general_vrr_K(11, 0, 6, 0, 2,
1057 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1058 PRIM_INT__o_s_h_s, PRIM_INT__o_s_g_s, NULL, PRIM_INT__n_s_h_s, NULL, PRIM_INT__o_s_i_s);
1059
1060
1061 ostei_general_vrr_K(11, 0, 7, 0, 1,
1062 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
1063 PRIM_INT__o_s_i_s, PRIM_INT__o_s_h_s, NULL, PRIM_INT__n_s_i_s, NULL, PRIM_INT__o_s_k_s);
1064
1065
1066
1067
1068 ////////////////////////////////////
1069 // Accumulate contracted integrals
1070 ////////////////////////////////////
1071 if(lastoffset == 0)
1072 {
1073 contract_all(588, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
1074 contract_all(784, PRIM_INT__i_s_i_s, PRIM_PTR_INT__i_s_i_s);
1075 contract_all(1008, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
1076 contract_all(756, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
1077 contract_all(1008, PRIM_INT__k_s_i_s, PRIM_PTR_INT__k_s_i_s);
1078 contract_all(1296, PRIM_INT__k_s_k_s, PRIM_PTR_INT__k_s_k_s);
1079 contract_all(945, PRIM_INT__l_s_h_s, PRIM_PTR_INT__l_s_h_s);
1080 contract_all(1260, PRIM_INT__l_s_i_s, PRIM_PTR_INT__l_s_i_s);
1081 contract_all(1620, PRIM_INT__l_s_k_s, PRIM_PTR_INT__l_s_k_s);
1082 contract_all(1155, PRIM_INT__m_s_h_s, PRIM_PTR_INT__m_s_h_s);
1083 contract_all(1540, PRIM_INT__m_s_i_s, PRIM_PTR_INT__m_s_i_s);
1084 contract_all(1980, PRIM_INT__m_s_k_s, PRIM_PTR_INT__m_s_k_s);
1085 contract_all(1386, PRIM_INT__n_s_h_s, PRIM_PTR_INT__n_s_h_s);
1086 contract_all(1848, PRIM_INT__n_s_i_s, PRIM_PTR_INT__n_s_i_s);
1087 contract_all(2376, PRIM_INT__n_s_k_s, PRIM_PTR_INT__n_s_k_s);
1088 contract_all(1638, PRIM_INT__o_s_h_s, PRIM_PTR_INT__o_s_h_s);
1089 contract_all(2184, PRIM_INT__o_s_i_s, PRIM_PTR_INT__o_s_i_s);
1090 contract_all(2808, PRIM_INT__o_s_k_s, PRIM_PTR_INT__o_s_k_s);
1091 }
1092 else
1093 {
1094 contract(588, shelloffsets, PRIM_INT__i_s_h_s, PRIM_PTR_INT__i_s_h_s);
1095 contract(784, shelloffsets, PRIM_INT__i_s_i_s, PRIM_PTR_INT__i_s_i_s);
1096 contract(1008, shelloffsets, PRIM_INT__i_s_k_s, PRIM_PTR_INT__i_s_k_s);
1097 contract(756, shelloffsets, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
1098 contract(1008, shelloffsets, PRIM_INT__k_s_i_s, PRIM_PTR_INT__k_s_i_s);
1099 contract(1296, shelloffsets, PRIM_INT__k_s_k_s, PRIM_PTR_INT__k_s_k_s);
1100 contract(945, shelloffsets, PRIM_INT__l_s_h_s, PRIM_PTR_INT__l_s_h_s);
1101 contract(1260, shelloffsets, PRIM_INT__l_s_i_s, PRIM_PTR_INT__l_s_i_s);
1102 contract(1620, shelloffsets, PRIM_INT__l_s_k_s, PRIM_PTR_INT__l_s_k_s);
1103 contract(1155, shelloffsets, PRIM_INT__m_s_h_s, PRIM_PTR_INT__m_s_h_s);
1104 contract(1540, shelloffsets, PRIM_INT__m_s_i_s, PRIM_PTR_INT__m_s_i_s);
1105 contract(1980, shelloffsets, PRIM_INT__m_s_k_s, PRIM_PTR_INT__m_s_k_s);
1106 contract(1386, shelloffsets, PRIM_INT__n_s_h_s, PRIM_PTR_INT__n_s_h_s);
1107 contract(1848, shelloffsets, PRIM_INT__n_s_i_s, PRIM_PTR_INT__n_s_i_s);
1108 contract(2376, shelloffsets, PRIM_INT__n_s_k_s, PRIM_PTR_INT__n_s_k_s);
1109 contract(1638, shelloffsets, PRIM_INT__o_s_h_s, PRIM_PTR_INT__o_s_h_s);
1110 contract(2184, shelloffsets, PRIM_INT__o_s_i_s, PRIM_PTR_INT__o_s_i_s);
1111 contract(2808, shelloffsets, PRIM_INT__o_s_k_s, PRIM_PTR_INT__o_s_k_s);
1112 PRIM_PTR_INT__i_s_h_s += lastoffset*588;
1113 PRIM_PTR_INT__i_s_i_s += lastoffset*784;
1114 PRIM_PTR_INT__i_s_k_s += lastoffset*1008;
1115 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
1116 PRIM_PTR_INT__k_s_i_s += lastoffset*1008;
1117 PRIM_PTR_INT__k_s_k_s += lastoffset*1296;
1118 PRIM_PTR_INT__l_s_h_s += lastoffset*945;
1119 PRIM_PTR_INT__l_s_i_s += lastoffset*1260;
1120 PRIM_PTR_INT__l_s_k_s += lastoffset*1620;
1121 PRIM_PTR_INT__m_s_h_s += lastoffset*1155;
1122 PRIM_PTR_INT__m_s_i_s += lastoffset*1540;
1123 PRIM_PTR_INT__m_s_k_s += lastoffset*1980;
1124 PRIM_PTR_INT__n_s_h_s += lastoffset*1386;
1125 PRIM_PTR_INT__n_s_i_s += lastoffset*1848;
1126 PRIM_PTR_INT__n_s_k_s += lastoffset*2376;
1127 PRIM_PTR_INT__o_s_h_s += lastoffset*1638;
1128 PRIM_PTR_INT__o_s_i_s += lastoffset*2184;
1129 PRIM_PTR_INT__o_s_k_s += lastoffset*2808;
1130 }
1131
1132 } // close loop over j
1133 } // close loop over i
1134
1135 //Advance to the next batch
1136 jstart = SIMINT_SIMD_ROUND(jend);
1137
1138 //////////////////////////////////////////////
1139 // Contracted integrals: Horizontal recurrance
1140 //////////////////////////////////////////////
1141
1142
1143 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
1144
1145
1146 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
1147 {
1148 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
1149
1150 // set up HRR pointers
1151 double const * restrict HRR_INT__i_s_h_s = INT__i_s_h_s + abcd * 588;
1152 double const * restrict HRR_INT__i_s_i_s = INT__i_s_i_s + abcd * 784;
1153 double const * restrict HRR_INT__i_s_k_s = INT__i_s_k_s + abcd * 1008;
1154 double const * restrict HRR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
1155 double const * restrict HRR_INT__k_s_i_s = INT__k_s_i_s + abcd * 1008;
1156 double const * restrict HRR_INT__k_s_k_s = INT__k_s_k_s + abcd * 1296;
1157 double const * restrict HRR_INT__l_s_h_s = INT__l_s_h_s + abcd * 945;
1158 double const * restrict HRR_INT__l_s_i_s = INT__l_s_i_s + abcd * 1260;
1159 double const * restrict HRR_INT__l_s_k_s = INT__l_s_k_s + abcd * 1620;
1160 double const * restrict HRR_INT__m_s_h_s = INT__m_s_h_s + abcd * 1155;
1161 double const * restrict HRR_INT__m_s_i_s = INT__m_s_i_s + abcd * 1540;
1162 double const * restrict HRR_INT__m_s_k_s = INT__m_s_k_s + abcd * 1980;
1163 double const * restrict HRR_INT__n_s_h_s = INT__n_s_h_s + abcd * 1386;
1164 double const * restrict HRR_INT__n_s_i_s = INT__n_s_i_s + abcd * 1848;
1165 double const * restrict HRR_INT__n_s_k_s = INT__n_s_k_s + abcd * 2376;
1166 double const * restrict HRR_INT__o_s_h_s = INT__o_s_h_s + abcd * 1638;
1167 double const * restrict HRR_INT__o_s_i_s = INT__o_s_i_s + abcd * 2184;
1168 double const * restrict HRR_INT__o_s_k_s = INT__o_s_k_s + abcd * 2808;
1169 double * restrict HRR_INT__i_h_h_d = INT__i_h_h_d + real_abcd * 74088;
1170
1171 // form INT__i_p_h_s
1172 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);
1173
1174 // form INT__i_p_i_s
1175 ostei_general_hrr_J(6, 1, 6, 0, hAB, HRR_INT__k_s_i_s, HRR_INT__i_s_i_s, HRR_INT__i_p_i_s);
1176
1177 // form INT__i_p_k_s
1178 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);
1179
1180 // form INT__k_p_h_s
1181 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);
1182
1183 // form INT__k_p_i_s
1184 ostei_general_hrr_J(7, 1, 6, 0, hAB, HRR_INT__l_s_i_s, HRR_INT__k_s_i_s, HRR_INT__k_p_i_s);
1185
1186 // form INT__k_p_k_s
1187 ostei_general_hrr_J(7, 1, 7, 0, hAB, HRR_INT__l_s_k_s, HRR_INT__k_s_k_s, HRR_INT__k_p_k_s);
1188
1189 // form INT__l_p_h_s
1190 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);
1191
1192 // form INT__l_p_i_s
1193 ostei_general_hrr_J(8, 1, 6, 0, hAB, HRR_INT__m_s_i_s, HRR_INT__l_s_i_s, HRR_INT__l_p_i_s);
1194
1195 // form INT__l_p_k_s
1196 ostei_general_hrr_J(8, 1, 7, 0, hAB, HRR_INT__m_s_k_s, HRR_INT__l_s_k_s, HRR_INT__l_p_k_s);
1197
1198 // form INT__m_p_h_s
1199 ostei_general_hrr_J(9, 1, 5, 0, hAB, HRR_INT__n_s_h_s, HRR_INT__m_s_h_s, HRR_INT__m_p_h_s);
1200
1201 // form INT__m_p_i_s
1202 ostei_general_hrr_J(9, 1, 6, 0, hAB, HRR_INT__n_s_i_s, HRR_INT__m_s_i_s, HRR_INT__m_p_i_s);
1203
1204 // form INT__m_p_k_s
1205 ostei_general_hrr_J(9, 1, 7, 0, hAB, HRR_INT__n_s_k_s, HRR_INT__m_s_k_s, HRR_INT__m_p_k_s);
1206
1207 // form INT__n_p_h_s
1208 ostei_general_hrr_J(10, 1, 5, 0, hAB, HRR_INT__o_s_h_s, HRR_INT__n_s_h_s, HRR_INT__n_p_h_s);
1209
1210 // form INT__n_p_i_s
1211 ostei_general_hrr_J(10, 1, 6, 0, hAB, HRR_INT__o_s_i_s, HRR_INT__n_s_i_s, HRR_INT__n_p_i_s);
1212
1213 // form INT__n_p_k_s
1214 ostei_general_hrr_J(10, 1, 7, 0, hAB, HRR_INT__o_s_k_s, HRR_INT__n_s_k_s, HRR_INT__n_p_k_s);
1215
1216 // form INT__i_d_h_s
1217 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);
1218
1219 // form INT__i_d_i_s
1220 ostei_general_hrr_J(6, 2, 6, 0, hAB, HRR_INT__k_p_i_s, HRR_INT__i_p_i_s, HRR_INT__i_d_i_s);
1221
1222 // form INT__i_d_k_s
1223 ostei_general_hrr_J(6, 2, 7, 0, hAB, HRR_INT__k_p_k_s, HRR_INT__i_p_k_s, HRR_INT__i_d_k_s);
1224
1225 // form INT__k_d_h_s
1226 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);
1227
1228 // form INT__k_d_i_s
1229 ostei_general_hrr_J(7, 2, 6, 0, hAB, HRR_INT__l_p_i_s, HRR_INT__k_p_i_s, HRR_INT__k_d_i_s);
1230
1231 // form INT__k_d_k_s
1232 ostei_general_hrr_J(7, 2, 7, 0, hAB, HRR_INT__l_p_k_s, HRR_INT__k_p_k_s, HRR_INT__k_d_k_s);
1233
1234 // form INT__l_d_h_s
1235 ostei_general_hrr_J(8, 2, 5, 0, hAB, HRR_INT__m_p_h_s, HRR_INT__l_p_h_s, HRR_INT__l_d_h_s);
1236
1237 // form INT__l_d_i_s
1238 ostei_general_hrr_J(8, 2, 6, 0, hAB, HRR_INT__m_p_i_s, HRR_INT__l_p_i_s, HRR_INT__l_d_i_s);
1239
1240 // form INT__l_d_k_s
1241 ostei_general_hrr_J(8, 2, 7, 0, hAB, HRR_INT__m_p_k_s, HRR_INT__l_p_k_s, HRR_INT__l_d_k_s);
1242
1243 // form INT__m_d_h_s
1244 ostei_general_hrr_J(9, 2, 5, 0, hAB, HRR_INT__n_p_h_s, HRR_INT__m_p_h_s, HRR_INT__m_d_h_s);
1245
1246 // form INT__m_d_i_s
1247 ostei_general_hrr_J(9, 2, 6, 0, hAB, HRR_INT__n_p_i_s, HRR_INT__m_p_i_s, HRR_INT__m_d_i_s);
1248
1249 // form INT__m_d_k_s
1250 ostei_general_hrr_J(9, 2, 7, 0, hAB, HRR_INT__n_p_k_s, HRR_INT__m_p_k_s, HRR_INT__m_d_k_s);
1251
1252 // form INT__i_f_h_s
1253 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);
1254
1255 // form INT__i_f_i_s
1256 ostei_general_hrr_J(6, 3, 6, 0, hAB, HRR_INT__k_d_i_s, HRR_INT__i_d_i_s, HRR_INT__i_f_i_s);
1257
1258 // form INT__i_f_k_s
1259 ostei_general_hrr_J(6, 3, 7, 0, hAB, HRR_INT__k_d_k_s, HRR_INT__i_d_k_s, HRR_INT__i_f_k_s);
1260
1261 // form INT__k_f_h_s
1262 ostei_general_hrr_J(7, 3, 5, 0, hAB, HRR_INT__l_d_h_s, HRR_INT__k_d_h_s, HRR_INT__k_f_h_s);
1263
1264 // form INT__k_f_i_s
1265 ostei_general_hrr_J(7, 3, 6, 0, hAB, HRR_INT__l_d_i_s, HRR_INT__k_d_i_s, HRR_INT__k_f_i_s);
1266
1267 // form INT__k_f_k_s
1268 ostei_general_hrr_J(7, 3, 7, 0, hAB, HRR_INT__l_d_k_s, HRR_INT__k_d_k_s, HRR_INT__k_f_k_s);
1269
1270 // form INT__l_f_h_s
1271 ostei_general_hrr_J(8, 3, 5, 0, hAB, HRR_INT__m_d_h_s, HRR_INT__l_d_h_s, HRR_INT__l_f_h_s);
1272
1273 // form INT__l_f_i_s
1274 ostei_general_hrr_J(8, 3, 6, 0, hAB, HRR_INT__m_d_i_s, HRR_INT__l_d_i_s, HRR_INT__l_f_i_s);
1275
1276 // form INT__l_f_k_s
1277 ostei_general_hrr_J(8, 3, 7, 0, hAB, HRR_INT__m_d_k_s, HRR_INT__l_d_k_s, HRR_INT__l_f_k_s);
1278
1279 // form INT__i_g_h_s
1280 ostei_general_hrr_J(6, 4, 5, 0, hAB, HRR_INT__k_f_h_s, HRR_INT__i_f_h_s, HRR_INT__i_g_h_s);
1281
1282 // form INT__i_g_i_s
1283 ostei_general_hrr_J(6, 4, 6, 0, hAB, HRR_INT__k_f_i_s, HRR_INT__i_f_i_s, HRR_INT__i_g_i_s);
1284
1285 // form INT__i_g_k_s
1286 ostei_general_hrr_J(6, 4, 7, 0, hAB, HRR_INT__k_f_k_s, HRR_INT__i_f_k_s, HRR_INT__i_g_k_s);
1287
1288 // form INT__k_g_h_s
1289 ostei_general_hrr_J(7, 4, 5, 0, hAB, HRR_INT__l_f_h_s, HRR_INT__k_f_h_s, HRR_INT__k_g_h_s);
1290
1291 // form INT__k_g_i_s
1292 ostei_general_hrr_J(7, 4, 6, 0, hAB, HRR_INT__l_f_i_s, HRR_INT__k_f_i_s, HRR_INT__k_g_i_s);
1293
1294 // form INT__k_g_k_s
1295 ostei_general_hrr_J(7, 4, 7, 0, hAB, HRR_INT__l_f_k_s, HRR_INT__k_f_k_s, HRR_INT__k_g_k_s);
1296
1297 // form INT__i_h_h_s
1298 ostei_general_hrr_J(6, 5, 5, 0, hAB, HRR_INT__k_g_h_s, HRR_INT__i_g_h_s, HRR_INT__i_h_h_s);
1299
1300 // form INT__i_h_i_s
1301 ostei_general_hrr_J(6, 5, 6, 0, hAB, HRR_INT__k_g_i_s, HRR_INT__i_g_i_s, HRR_INT__i_h_i_s);
1302
1303 // form INT__i_h_k_s
1304 ostei_general_hrr_J(6, 5, 7, 0, hAB, HRR_INT__k_g_k_s, HRR_INT__i_g_k_s, HRR_INT__i_h_k_s);
1305
1306 // form INT__i_h_h_p
1307 ostei_general_hrr_L(6, 5, 5, 1, hCD, HRR_INT__i_h_i_s, HRR_INT__i_h_h_s, HRR_INT__i_h_h_p);
1308
1309 // form INT__i_h_i_p
1310 ostei_general_hrr_L(6, 5, 6, 1, hCD, HRR_INT__i_h_k_s, HRR_INT__i_h_i_s, HRR_INT__i_h_i_p);
1311
1312 // form INT__i_h_h_d
1313 ostei_general_hrr_L(6, 5, 5, 2, hCD, HRR_INT__i_h_i_p, HRR_INT__i_h_h_p, HRR_INT__i_h_h_d);
1314
1315
1316 } // close HRR loop
1317
1318
1319 } // close loop cdbatch
1320
1321 istart = iend;
1322 } // close loop over ab
1323
1324 return P.nshell12_clip * Q.nshell12_clip;
1325 }
1326
ostei_h_i_h_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_i_h_d)1327 int ostei_h_i_h_d(struct simint_multi_shellpair const P,
1328 struct simint_multi_shellpair const Q,
1329 double screen_tol,
1330 double * const restrict work,
1331 double * const restrict INT__h_i_h_d)
1332 {
1333 double P_AB[3*P.nshell12];
1334 struct simint_multi_shellpair P_tmp = P;
1335 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
1336 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
1337 P_tmp.AB_x = P_AB;
1338 P_tmp.AB_y = P_AB + P.nshell12;
1339 P_tmp.AB_z = P_AB + 2*P.nshell12;
1340
1341 for(int i = 0; i < P.nshell12; i++)
1342 {
1343 P_tmp.AB_x[i] = -P.AB_x[i];
1344 P_tmp.AB_y[i] = -P.AB_y[i];
1345 P_tmp.AB_z[i] = -P.AB_z[i];
1346 }
1347
1348 int ret = ostei_i_h_h_d(P_tmp, Q, screen_tol, work, INT__h_i_h_d);
1349 double buffer[74088] SIMINT_ALIGN_ARRAY_DBL;
1350
1351 for(int q = 0; q < ret; q++)
1352 {
1353 int idx = 0;
1354 for(int a = 0; a < 21; ++a)
1355 for(int b = 0; b < 28; ++b)
1356 for(int c = 0; c < 21; ++c)
1357 for(int d = 0; d < 6; ++d)
1358 buffer[idx++] = INT__h_i_h_d[q*74088+b*2646+a*126+c*6+d];
1359
1360 memcpy(INT__h_i_h_d+q*74088, buffer, 74088*sizeof(double));
1361 }
1362
1363 return ret;
1364 }
1365
ostei_i_h_d_h(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__i_h_d_h)1366 int ostei_i_h_d_h(struct simint_multi_shellpair const P,
1367 struct simint_multi_shellpair const Q,
1368 double screen_tol,
1369 double * const restrict work,
1370 double * const restrict INT__i_h_d_h)
1371 {
1372 double Q_AB[3*Q.nshell12];
1373 struct simint_multi_shellpair Q_tmp = Q;
1374 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1375 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1376 Q_tmp.AB_x = Q_AB;
1377 Q_tmp.AB_y = Q_AB + Q.nshell12;
1378 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1379
1380 for(int i = 0; i < Q.nshell12; i++)
1381 {
1382 Q_tmp.AB_x[i] = -Q.AB_x[i];
1383 Q_tmp.AB_y[i] = -Q.AB_y[i];
1384 Q_tmp.AB_z[i] = -Q.AB_z[i];
1385 }
1386
1387 int ret = ostei_i_h_h_d(P, Q_tmp, screen_tol, work, INT__i_h_d_h);
1388 double buffer[74088] SIMINT_ALIGN_ARRAY_DBL;
1389
1390 for(int q = 0; q < ret; q++)
1391 {
1392 int idx = 0;
1393 for(int a = 0; a < 28; ++a)
1394 for(int b = 0; b < 21; ++b)
1395 for(int c = 0; c < 6; ++c)
1396 for(int d = 0; d < 21; ++d)
1397 buffer[idx++] = INT__i_h_d_h[q*74088+a*2646+b*126+d*6+c];
1398
1399 memcpy(INT__i_h_d_h+q*74088, buffer, 74088*sizeof(double));
1400 }
1401
1402 return ret;
1403 }
1404
ostei_h_i_d_h(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__h_i_d_h)1405 int ostei_h_i_d_h(struct simint_multi_shellpair const P,
1406 struct simint_multi_shellpair const Q,
1407 double screen_tol,
1408 double * const restrict work,
1409 double * const restrict INT__h_i_d_h)
1410 {
1411 double P_AB[3*P.nshell12];
1412 struct simint_multi_shellpair P_tmp = P;
1413 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
1414 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
1415 P_tmp.AB_x = P_AB;
1416 P_tmp.AB_y = P_AB + P.nshell12;
1417 P_tmp.AB_z = P_AB + 2*P.nshell12;
1418
1419 for(int i = 0; i < P.nshell12; i++)
1420 {
1421 P_tmp.AB_x[i] = -P.AB_x[i];
1422 P_tmp.AB_y[i] = -P.AB_y[i];
1423 P_tmp.AB_z[i] = -P.AB_z[i];
1424 }
1425
1426 double Q_AB[3*Q.nshell12];
1427 struct simint_multi_shellpair Q_tmp = Q;
1428 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
1429 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
1430 Q_tmp.AB_x = Q_AB;
1431 Q_tmp.AB_y = Q_AB + Q.nshell12;
1432 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
1433
1434 for(int i = 0; i < Q.nshell12; i++)
1435 {
1436 Q_tmp.AB_x[i] = -Q.AB_x[i];
1437 Q_tmp.AB_y[i] = -Q.AB_y[i];
1438 Q_tmp.AB_z[i] = -Q.AB_z[i];
1439 }
1440
1441 int ret = ostei_i_h_h_d(P_tmp, Q_tmp, screen_tol, work, INT__h_i_d_h);
1442 double buffer[74088] SIMINT_ALIGN_ARRAY_DBL;
1443
1444 for(int q = 0; q < ret; q++)
1445 {
1446 int idx = 0;
1447 for(int a = 0; a < 21; ++a)
1448 for(int b = 0; b < 28; ++b)
1449 for(int c = 0; c < 6; ++c)
1450 for(int d = 0; d < 21; ++d)
1451 buffer[idx++] = INT__h_i_d_h[q*74088+b*2646+a*126+d*6+c];
1452
1453 memcpy(INT__h_i_d_h+q*74088, buffer, 74088*sizeof(double));
1454 }
1455
1456 return ret;
1457 }
1458
1459