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_i_g_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__i_i_g_s)8 int ostei_i_i_g_s(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_i_g_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__i_i_g_s);
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
27 // partition workspace
28 double * const INT__i_s_g_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__k_s_g_s = work + (SIMINT_NSHELL_SIMD * 420);
30 double * const INT__l_s_g_s = work + (SIMINT_NSHELL_SIMD * 960);
31 double * const INT__m_s_g_s = work + (SIMINT_NSHELL_SIMD * 1635);
32 double * const INT__n_s_g_s = work + (SIMINT_NSHELL_SIMD * 2460);
33 double * const INT__o_s_g_s = work + (SIMINT_NSHELL_SIMD * 3450);
34 double * const INT__q_s_g_s = work + (SIMINT_NSHELL_SIMD * 4620);
35 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*5985);
36 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 17;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 65;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 155;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 295;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 415;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 610;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 790;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 1060;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 1312;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 1564;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 1942;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 2362;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 2670;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 3006;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 3510;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_g_s = primwork + 4070;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 4490;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 4850;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 5282;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 5930;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_g_s = primwork + 6650;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_s_s = primwork + 7190;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_p_s = primwork + 7595;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_d_s = primwork + 8135;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_f_s = primwork + 8945;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_g_s = primwork + 9845;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_s_s = primwork + 10520;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_p_s = primwork + 10960;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_d_s = primwork + 11620;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_f_s = primwork + 12610;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_g_s = primwork + 13710;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_s_s = primwork + 14535;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_p_s = primwork + 14997;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_d_s = primwork + 15789;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_f_s = primwork + 16977;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_g_s = primwork + 18297;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_s_s = primwork + 19287;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_p_s = primwork + 19755;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_d_s = primwork + 20691;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_f_s = primwork + 22095;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_g_s = primwork + 23655;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_s_s = primwork + 24825;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_p_s = primwork + 25280;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_d_s = primwork + 26372;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_f_s = primwork + 28010;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_g_s = primwork + 29830;
83 double * const hrrwork = (double *)(primwork + 31195);
84 double * const HRR_INT__i_p_g_s = hrrwork + 0;
85 double * const HRR_INT__i_d_g_s = hrrwork + 1260;
86 double * const HRR_INT__i_f_g_s = hrrwork + 3780;
87 double * const HRR_INT__i_g_g_s = hrrwork + 7980;
88 double * const HRR_INT__i_h_g_s = hrrwork + 14280;
89 double * const HRR_INT__k_p_g_s = hrrwork + 23100;
90 double * const HRR_INT__k_d_g_s = hrrwork + 24720;
91 double * const HRR_INT__k_f_g_s = hrrwork + 27960;
92 double * const HRR_INT__k_g_g_s = hrrwork + 33360;
93 double * const HRR_INT__k_h_g_s = hrrwork + 41460;
94 double * const HRR_INT__l_p_g_s = hrrwork + 52800;
95 double * const HRR_INT__l_d_g_s = hrrwork + 54825;
96 double * const HRR_INT__l_f_g_s = hrrwork + 58875;
97 double * const HRR_INT__l_g_g_s = hrrwork + 65625;
98 double * const HRR_INT__m_p_g_s = hrrwork + 75750;
99 double * const HRR_INT__m_d_g_s = hrrwork + 78225;
100 double * const HRR_INT__m_f_g_s = hrrwork + 83175;
101 double * const HRR_INT__n_p_g_s = hrrwork + 91425;
102 double * const HRR_INT__n_d_g_s = hrrwork + 94395;
103 double * const HRR_INT__o_p_g_s = hrrwork + 100335;
104
105
106 // Create constants
107 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
108 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
109 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
110 const SIMINT_DBLTYPE const_12 = SIMINT_DBLSET1(12);
111 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
112 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
113 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
114 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
115 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
116 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
117 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
118 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
119 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
120
121
122 ////////////////////////////////////////
123 // Loop over shells and primitives
124 ////////////////////////////////////////
125
126 real_abcd = 0;
127 istart = 0;
128 for(ab = 0; ab < P.nshell12_clip; ++ab)
129 {
130 const int iend = istart + P.nprim12[ab];
131
132 cd = 0;
133 jstart = 0;
134
135 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
136 {
137 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
138 int jend = jstart;
139 for(i = 0; i < nshellbatch; i++)
140 jend += Q.nprim12[cd+i];
141
142 // Clear the beginning of the workspace (where we are accumulating integrals)
143 memset(work, 0, SIMINT_NSHELL_SIMD * 5985 * sizeof(double));
144 abcd = 0;
145
146
147 for(i = istart; i < iend; ++i)
148 {
149 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
150
151 if(check_screen)
152 {
153 // Skip this whole thing if always insignificant
154 if((P.screen[i] * Q.screen_max) < screen_tol)
155 continue;
156 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
157 }
158
159 icd = 0;
160 iprimcd = 0;
161 nprim_icd = Q.nprim12[cd];
162 double * restrict PRIM_PTR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
163 double * restrict PRIM_PTR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
164 double * restrict PRIM_PTR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
165 double * restrict PRIM_PTR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
166 double * restrict PRIM_PTR_INT__n_s_g_s = INT__n_s_g_s + abcd * 990;
167 double * restrict PRIM_PTR_INT__o_s_g_s = INT__o_s_g_s + abcd * 1170;
168 double * restrict PRIM_PTR_INT__q_s_g_s = INT__q_s_g_s + abcd * 1365;
169
170
171
172 // Load these one per loop over i
173 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
174 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
175 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
176
177 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
178
179 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
180 {
181 // calculate the shell offsets
182 // these are the offset from the shell pointed to by cd
183 // for each element
184 int shelloffsets[SIMINT_SIMD_LEN] = {0};
185 int lastoffset = 0;
186 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
187
188 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
189 {
190 // Handle if the first element of the vector is a new shell
191 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
192 {
193 nprim_icd += Q.nprim12[cd + (++icd)];
194 PRIM_PTR_INT__i_s_g_s += 420;
195 PRIM_PTR_INT__k_s_g_s += 540;
196 PRIM_PTR_INT__l_s_g_s += 675;
197 PRIM_PTR_INT__m_s_g_s += 825;
198 PRIM_PTR_INT__n_s_g_s += 990;
199 PRIM_PTR_INT__o_s_g_s += 1170;
200 PRIM_PTR_INT__q_s_g_s += 1365;
201 }
202 iprimcd++;
203 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
204 {
205 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
206 {
207 shelloffsets[n] = shelloffsets[n-1] + 1;
208 lastoffset++;
209 nprim_icd += Q.nprim12[cd + (++icd)];
210 }
211 else
212 shelloffsets[n] = shelloffsets[n-1];
213 iprimcd++;
214 }
215 }
216 else
217 iprimcd += SIMINT_SIMD_LEN;
218
219 // Do we have to compute this vector (or has it been screened out)?
220 // (not_screened != 0 means we have to do this vector)
221 if(check_screen)
222 {
223 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
224 if(vmax < screen_tol)
225 {
226 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
227 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
228 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
229 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
230 PRIM_PTR_INT__n_s_g_s += lastoffset*990;
231 PRIM_PTR_INT__o_s_g_s += lastoffset*1170;
232 PRIM_PTR_INT__q_s_g_s += lastoffset*1365;
233 continue;
234 }
235 }
236
237 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
238 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
239 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
240 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
241
242
243 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
244 SIMINT_DBLTYPE PQ[3];
245 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
246 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
247 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
248 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
249 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
250 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
251
252 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
253 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
254 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
255 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
256 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
257 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
258 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
259
260 // NOTE: Minus sign!
261 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
262 SIMINT_DBLTYPE aop_PQ[3];
263 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
264 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
265 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
266
267 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
268 SIMINT_DBLTYPE aoq_PQ[3];
269 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
270 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
271 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
272 // Put a minus sign here so we don't have to in RR routines
273 a_over_q = SIMINT_NEG(a_over_q);
274
275
276 //////////////////////////////////////////////
277 // Fjt function section
278 // Maximum v value: 16
279 //////////////////////////////////////////////
280 // The parameter to the Fjt function
281 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
282
283
284 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
285
286
287 boys_F_split(PRIM_INT__s_s_s_s, F_x, 16);
288 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
289 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
290 for(n = 0; n <= 16; n++)
291 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
292
293 //////////////////////////////////////////////
294 // Primitive integrals: Vertical recurrance
295 //////////////////////////////////////////////
296
297 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
298 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
299 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
300 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
301 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
302 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
303 const SIMINT_DBLTYPE vrr_const_7_over_2p = SIMINT_MUL(const_7, one_over_2p);
304 const SIMINT_DBLTYPE vrr_const_8_over_2p = SIMINT_MUL(const_8, one_over_2p);
305 const SIMINT_DBLTYPE vrr_const_9_over_2p = SIMINT_MUL(const_9, one_over_2p);
306 const SIMINT_DBLTYPE vrr_const_10_over_2p = SIMINT_MUL(const_10, one_over_2p);
307 const SIMINT_DBLTYPE vrr_const_11_over_2p = SIMINT_MUL(const_11, one_over_2p);
308 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
309 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
310 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
311 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
312 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
313 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
314 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
315 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
316 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
317 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
318 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
319 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
320 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
321 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
322 const SIMINT_DBLTYPE vrr_const_12_over_2pq = SIMINT_MUL(const_12, one_over_2pq);
323
324
325
326 // Forming PRIM_INT__p_s_s_s[16 * 3];
327 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
328 {
329
330 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
331 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]);
332
333 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
334 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]);
335
336 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
337 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]);
338
339 }
340
341
342
343 // Forming PRIM_INT__d_s_s_s[15 * 6];
344 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
345 {
346
347 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
348 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]);
349 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]);
350
351 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
352 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]);
353
354 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
355 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]);
356
357 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
358 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]);
359 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]);
360
361 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
362 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]);
363
364 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
365 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]);
366 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]);
367
368 }
369
370
371
372 // Forming PRIM_INT__f_s_s_s[14 * 10];
373 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
374 {
375
376 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
377 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]);
378 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]);
379
380 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
381 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]);
382
383 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
384 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]);
385
386 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
387 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]);
388
389 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
390 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]);
391
392 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
393 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]);
394
395 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
396 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]);
397 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]);
398
399 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
400 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]);
401
402 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
403 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]);
404
405 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
406 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]);
407 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]);
408
409 }
410
411
412 VRR_I_g_s_s_s(
413 PRIM_INT__g_s_s_s,
414 PRIM_INT__f_s_s_s,
415 PRIM_INT__d_s_s_s,
416 P_PA,
417 a_over_p,
418 aop_PQ,
419 one_over_2p,
420 13);
421
422
423 VRR_I_h_s_s_s(
424 PRIM_INT__h_s_s_s,
425 PRIM_INT__g_s_s_s,
426 PRIM_INT__f_s_s_s,
427 P_PA,
428 a_over_p,
429 aop_PQ,
430 one_over_2p,
431 12);
432
433
434 ostei_general_vrr1_I(6, 11,
435 one_over_2p, a_over_p, aop_PQ, P_PA,
436 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
437
438
439 ostei_general_vrr_K(6, 0, 1, 0, 4,
440 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
441 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
442
443
444 ostei_general_vrr_K(5, 0, 1, 0, 4,
445 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
446 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
447
448
449 ostei_general_vrr_K(6, 0, 2, 0, 3,
450 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
451 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);
452
453
454 VRR_K_g_s_p_s(
455 PRIM_INT__g_s_p_s,
456 PRIM_INT__g_s_s_s,
457 PRIM_INT__f_s_s_s,
458 Q_PA,
459 aoq_PQ,
460 one_over_2pq,
461 4);
462
463
464 ostei_general_vrr_K(5, 0, 2, 0, 3,
465 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
466 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);
467
468
469 ostei_general_vrr_K(6, 0, 3, 0, 2,
470 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
471 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);
472
473
474 VRR_K_f_s_p_s(
475 PRIM_INT__f_s_p_s,
476 PRIM_INT__f_s_s_s,
477 PRIM_INT__d_s_s_s,
478 Q_PA,
479 aoq_PQ,
480 one_over_2pq,
481 4);
482
483
484 ostei_general_vrr_K(4, 0, 2, 0, 3,
485 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
486 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);
487
488
489 ostei_general_vrr_K(5, 0, 3, 0, 2,
490 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
491 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);
492
493
494 ostei_general_vrr_K(6, 0, 4, 0, 1,
495 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
496 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);
497
498
499 ostei_general_vrr1_I(7, 10,
500 one_over_2p, a_over_p, aop_PQ, P_PA,
501 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
502
503
504 ostei_general_vrr_K(7, 0, 1, 0, 4,
505 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
506 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
507
508
509 ostei_general_vrr_K(7, 0, 2, 0, 3,
510 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
511 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);
512
513
514 ostei_general_vrr_K(7, 0, 3, 0, 2,
515 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
516 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);
517
518
519 ostei_general_vrr_K(7, 0, 4, 0, 1,
520 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
521 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);
522
523
524 ostei_general_vrr1_I(8, 9,
525 one_over_2p, a_over_p, aop_PQ, P_PA,
526 PRIM_INT__k_s_s_s, PRIM_INT__i_s_s_s, PRIM_INT__l_s_s_s);
527
528
529 ostei_general_vrr_K(8, 0, 1, 0, 4,
530 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
531 PRIM_INT__l_s_s_s, NULL, NULL, PRIM_INT__k_s_s_s, NULL, PRIM_INT__l_s_p_s);
532
533
534 ostei_general_vrr_K(8, 0, 2, 0, 3,
535 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
536 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);
537
538
539 ostei_general_vrr_K(8, 0, 3, 0, 2,
540 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
541 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);
542
543
544 ostei_general_vrr_K(8, 0, 4, 0, 1,
545 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
546 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);
547
548
549 ostei_general_vrr1_I(9, 8,
550 one_over_2p, a_over_p, aop_PQ, P_PA,
551 PRIM_INT__l_s_s_s, PRIM_INT__k_s_s_s, PRIM_INT__m_s_s_s);
552
553
554 ostei_general_vrr_K(9, 0, 1, 0, 4,
555 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
556 PRIM_INT__m_s_s_s, NULL, NULL, PRIM_INT__l_s_s_s, NULL, PRIM_INT__m_s_p_s);
557
558
559 ostei_general_vrr_K(9, 0, 2, 0, 3,
560 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
561 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);
562
563
564 ostei_general_vrr_K(9, 0, 3, 0, 2,
565 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
566 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);
567
568
569 ostei_general_vrr_K(9, 0, 4, 0, 1,
570 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
571 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);
572
573
574 ostei_general_vrr1_I(10, 7,
575 one_over_2p, a_over_p, aop_PQ, P_PA,
576 PRIM_INT__m_s_s_s, PRIM_INT__l_s_s_s, PRIM_INT__n_s_s_s);
577
578
579 ostei_general_vrr_K(10, 0, 1, 0, 4,
580 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
581 PRIM_INT__n_s_s_s, NULL, NULL, PRIM_INT__m_s_s_s, NULL, PRIM_INT__n_s_p_s);
582
583
584 ostei_general_vrr_K(10, 0, 2, 0, 3,
585 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
586 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);
587
588
589 ostei_general_vrr_K(10, 0, 3, 0, 2,
590 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
591 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);
592
593
594 ostei_general_vrr_K(10, 0, 4, 0, 1,
595 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
596 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);
597
598
599 ostei_general_vrr1_I(11, 6,
600 one_over_2p, a_over_p, aop_PQ, P_PA,
601 PRIM_INT__n_s_s_s, PRIM_INT__m_s_s_s, PRIM_INT__o_s_s_s);
602
603
604 ostei_general_vrr_K(11, 0, 1, 0, 4,
605 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
606 PRIM_INT__o_s_s_s, NULL, NULL, PRIM_INT__n_s_s_s, NULL, PRIM_INT__o_s_p_s);
607
608
609 ostei_general_vrr_K(11, 0, 2, 0, 3,
610 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
611 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);
612
613
614 ostei_general_vrr_K(11, 0, 3, 0, 2,
615 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
616 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);
617
618
619 ostei_general_vrr_K(11, 0, 4, 0, 1,
620 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
621 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);
622
623
624 ostei_general_vrr1_I(12, 5,
625 one_over_2p, a_over_p, aop_PQ, P_PA,
626 PRIM_INT__o_s_s_s, PRIM_INT__n_s_s_s, PRIM_INT__q_s_s_s);
627
628
629 ostei_general_vrr_K(12, 0, 1, 0, 4,
630 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
631 PRIM_INT__q_s_s_s, NULL, NULL, PRIM_INT__o_s_s_s, NULL, PRIM_INT__q_s_p_s);
632
633
634 ostei_general_vrr_K(12, 0, 2, 0, 3,
635 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
636 PRIM_INT__q_s_p_s, PRIM_INT__q_s_s_s, NULL, PRIM_INT__o_s_p_s, NULL, PRIM_INT__q_s_d_s);
637
638
639 ostei_general_vrr_K(12, 0, 3, 0, 2,
640 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
641 PRIM_INT__q_s_d_s, PRIM_INT__q_s_p_s, NULL, PRIM_INT__o_s_d_s, NULL, PRIM_INT__q_s_f_s);
642
643
644 ostei_general_vrr_K(12, 0, 4, 0, 1,
645 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
646 PRIM_INT__q_s_f_s, PRIM_INT__q_s_d_s, NULL, PRIM_INT__o_s_f_s, NULL, PRIM_INT__q_s_g_s);
647
648
649
650
651 ////////////////////////////////////
652 // Accumulate contracted integrals
653 ////////////////////////////////////
654 if(lastoffset == 0)
655 {
656 contract_all(420, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
657 contract_all(540, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
658 contract_all(675, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
659 contract_all(825, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
660 contract_all(990, PRIM_INT__n_s_g_s, PRIM_PTR_INT__n_s_g_s);
661 contract_all(1170, PRIM_INT__o_s_g_s, PRIM_PTR_INT__o_s_g_s);
662 contract_all(1365, PRIM_INT__q_s_g_s, PRIM_PTR_INT__q_s_g_s);
663 }
664 else
665 {
666 contract(420, shelloffsets, PRIM_INT__i_s_g_s, PRIM_PTR_INT__i_s_g_s);
667 contract(540, shelloffsets, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
668 contract(675, shelloffsets, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
669 contract(825, shelloffsets, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
670 contract(990, shelloffsets, PRIM_INT__n_s_g_s, PRIM_PTR_INT__n_s_g_s);
671 contract(1170, shelloffsets, PRIM_INT__o_s_g_s, PRIM_PTR_INT__o_s_g_s);
672 contract(1365, shelloffsets, PRIM_INT__q_s_g_s, PRIM_PTR_INT__q_s_g_s);
673 PRIM_PTR_INT__i_s_g_s += lastoffset*420;
674 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
675 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
676 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
677 PRIM_PTR_INT__n_s_g_s += lastoffset*990;
678 PRIM_PTR_INT__o_s_g_s += lastoffset*1170;
679 PRIM_PTR_INT__q_s_g_s += lastoffset*1365;
680 }
681
682 } // close loop over j
683 } // close loop over i
684
685 //Advance to the next batch
686 jstart = SIMINT_SIMD_ROUND(jend);
687
688 //////////////////////////////////////////////
689 // Contracted integrals: Horizontal recurrance
690 //////////////////////////////////////////////
691
692
693 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
694
695
696 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
697 {
698
699 // set up HRR pointers
700 double const * restrict HRR_INT__i_s_g_s = INT__i_s_g_s + abcd * 420;
701 double const * restrict HRR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
702 double const * restrict HRR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
703 double const * restrict HRR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
704 double const * restrict HRR_INT__n_s_g_s = INT__n_s_g_s + abcd * 990;
705 double const * restrict HRR_INT__o_s_g_s = INT__o_s_g_s + abcd * 1170;
706 double const * restrict HRR_INT__q_s_g_s = INT__q_s_g_s + abcd * 1365;
707 double * restrict HRR_INT__i_i_g_s = INT__i_i_g_s + real_abcd * 11760;
708
709 // form INT__i_p_g_s
710 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);
711
712 // form INT__k_p_g_s
713 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);
714
715 // form INT__l_p_g_s
716 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);
717
718 // form INT__m_p_g_s
719 ostei_general_hrr_J(9, 1, 4, 0, hAB, HRR_INT__n_s_g_s, HRR_INT__m_s_g_s, HRR_INT__m_p_g_s);
720
721 // form INT__n_p_g_s
722 ostei_general_hrr_J(10, 1, 4, 0, hAB, HRR_INT__o_s_g_s, HRR_INT__n_s_g_s, HRR_INT__n_p_g_s);
723
724 // form INT__o_p_g_s
725 ostei_general_hrr_J(11, 1, 4, 0, hAB, HRR_INT__q_s_g_s, HRR_INT__o_s_g_s, HRR_INT__o_p_g_s);
726
727 // form INT__i_d_g_s
728 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);
729
730 // form INT__k_d_g_s
731 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);
732
733 // form INT__l_d_g_s
734 ostei_general_hrr_J(8, 2, 4, 0, hAB, HRR_INT__m_p_g_s, HRR_INT__l_p_g_s, HRR_INT__l_d_g_s);
735
736 // form INT__m_d_g_s
737 ostei_general_hrr_J(9, 2, 4, 0, hAB, HRR_INT__n_p_g_s, HRR_INT__m_p_g_s, HRR_INT__m_d_g_s);
738
739 // form INT__n_d_g_s
740 ostei_general_hrr_J(10, 2, 4, 0, hAB, HRR_INT__o_p_g_s, HRR_INT__n_p_g_s, HRR_INT__n_d_g_s);
741
742 // form INT__i_f_g_s
743 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);
744
745 // form INT__k_f_g_s
746 ostei_general_hrr_J(7, 3, 4, 0, hAB, HRR_INT__l_d_g_s, HRR_INT__k_d_g_s, HRR_INT__k_f_g_s);
747
748 // form INT__l_f_g_s
749 ostei_general_hrr_J(8, 3, 4, 0, hAB, HRR_INT__m_d_g_s, HRR_INT__l_d_g_s, HRR_INT__l_f_g_s);
750
751 // form INT__m_f_g_s
752 ostei_general_hrr_J(9, 3, 4, 0, hAB, HRR_INT__n_d_g_s, HRR_INT__m_d_g_s, HRR_INT__m_f_g_s);
753
754 // form INT__i_g_g_s
755 ostei_general_hrr_J(6, 4, 4, 0, hAB, HRR_INT__k_f_g_s, HRR_INT__i_f_g_s, HRR_INT__i_g_g_s);
756
757 // form INT__k_g_g_s
758 ostei_general_hrr_J(7, 4, 4, 0, hAB, HRR_INT__l_f_g_s, HRR_INT__k_f_g_s, HRR_INT__k_g_g_s);
759
760 // form INT__l_g_g_s
761 ostei_general_hrr_J(8, 4, 4, 0, hAB, HRR_INT__m_f_g_s, HRR_INT__l_f_g_s, HRR_INT__l_g_g_s);
762
763 // form INT__i_h_g_s
764 ostei_general_hrr_J(6, 5, 4, 0, hAB, HRR_INT__k_g_g_s, HRR_INT__i_g_g_s, HRR_INT__i_h_g_s);
765
766 // form INT__k_h_g_s
767 ostei_general_hrr_J(7, 5, 4, 0, hAB, HRR_INT__l_g_g_s, HRR_INT__k_g_g_s, HRR_INT__k_h_g_s);
768
769 // form INT__i_i_g_s
770 ostei_general_hrr_J(6, 6, 4, 0, hAB, HRR_INT__k_h_g_s, HRR_INT__i_h_g_s, HRR_INT__i_i_g_s);
771
772
773 } // close HRR loop
774
775
776 } // close loop cdbatch
777
778 istart = iend;
779 } // close loop over ab
780
781 return P.nshell12_clip * Q.nshell12_clip;
782 }
783
ostei_i_i_s_g(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__i_i_s_g)784 int ostei_i_i_s_g(struct simint_multi_shellpair const P,
785 struct simint_multi_shellpair const Q,
786 double screen_tol,
787 double * const restrict work,
788 double * const restrict INT__i_i_s_g)
789 {
790 double Q_AB[3*Q.nshell12];
791 struct simint_multi_shellpair Q_tmp = Q;
792 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
793 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
794 Q_tmp.AB_x = Q_AB;
795 Q_tmp.AB_y = Q_AB + Q.nshell12;
796 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
797
798 for(int i = 0; i < Q.nshell12; i++)
799 {
800 Q_tmp.AB_x[i] = -Q.AB_x[i];
801 Q_tmp.AB_y[i] = -Q.AB_y[i];
802 Q_tmp.AB_z[i] = -Q.AB_z[i];
803 }
804
805 int ret = ostei_i_i_g_s(P, Q_tmp, screen_tol, work, INT__i_i_s_g);
806 double buffer[11760] SIMINT_ALIGN_ARRAY_DBL;
807
808 for(int q = 0; q < ret; q++)
809 {
810 int idx = 0;
811 for(int a = 0; a < 28; ++a)
812 for(int b = 0; b < 28; ++b)
813 for(int c = 0; c < 1; ++c)
814 for(int d = 0; d < 15; ++d)
815 buffer[idx++] = INT__i_i_s_g[q*11760+a*420+b*15+d*1+c];
816
817 memcpy(INT__i_i_s_g+q*11760, buffer, 11760*sizeof(double));
818 }
819
820 return ret;
821 }
822
823