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_k_g_g_p(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__k_g_g_p)8 int ostei_k_g_g_p(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__k_g_g_p)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__k_g_g_p);
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__k_s_g_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__k_s_h_s = work + (SIMINT_NSHELL_SIMD * 540);
31 double * const INT__l_s_g_s = work + (SIMINT_NSHELL_SIMD * 1296);
32 double * const INT__l_s_h_s = work + (SIMINT_NSHELL_SIMD * 1971);
33 double * const INT__m_s_g_s = work + (SIMINT_NSHELL_SIMD * 2916);
34 double * const INT__m_s_h_s = work + (SIMINT_NSHELL_SIMD * 3741);
35 double * const INT__n_s_g_s = work + (SIMINT_NSHELL_SIMD * 4896);
36 double * const INT__n_s_h_s = work + (SIMINT_NSHELL_SIMD * 5886);
37 double * const INT__o_s_g_s = work + (SIMINT_NSHELL_SIMD * 7272);
38 double * const INT__o_s_h_s = work + (SIMINT_NSHELL_SIMD * 8442);
39 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*10080);
40 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 17;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 65;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 155;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 295;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 445;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 640;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 865;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 1225;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 1477;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 1792;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 2296;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 2926;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 3234;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 3654;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 4326;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_g_s = primwork + 5166;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 6006;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 6366;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 6906;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 7770;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_g_s = primwork + 8850;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_h_s = primwork + 9930;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_s_s = primwork + 10686;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_p_s = primwork + 11091;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_d_s = primwork + 11766;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_f_s = primwork + 12846;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_g_s = primwork + 14196;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_h_s = primwork + 15546;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_s_s = primwork + 16491;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_p_s = primwork + 16931;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_d_s = primwork + 17756;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_f_s = primwork + 19076;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_g_s = primwork + 20726;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_h_s = primwork + 22376;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_s_s = primwork + 23531;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_p_s = primwork + 23993;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_d_s = primwork + 24983;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_f_s = primwork + 26567;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_g_s = primwork + 28547;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_h_s = primwork + 30527;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_s_s = primwork + 31913;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_p_s = primwork + 32381;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_d_s = primwork + 33551;
84 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_f_s = primwork + 35423;
85 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_g_s = primwork + 37763;
86 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_h_s = primwork + 40103;
87 double * const hrrwork = (double *)(primwork + 41741);
88 double * const HRR_INT__k_p_g_s = hrrwork + 0;
89 double * const HRR_INT__k_p_h_s = hrrwork + 1620;
90 double * const HRR_INT__k_d_g_s = hrrwork + 3888;
91 double * const HRR_INT__k_d_h_s = hrrwork + 7128;
92 double * const HRR_INT__k_f_g_s = hrrwork + 11664;
93 double * const HRR_INT__k_f_h_s = hrrwork + 17064;
94 double * const HRR_INT__k_g_g_s = hrrwork + 24624;
95 double * const HRR_INT__k_g_h_s = hrrwork + 32724;
96 double * const HRR_INT__l_p_g_s = hrrwork + 44064;
97 double * const HRR_INT__l_p_h_s = hrrwork + 46089;
98 double * const HRR_INT__l_d_g_s = hrrwork + 48924;
99 double * const HRR_INT__l_d_h_s = hrrwork + 52974;
100 double * const HRR_INT__l_f_g_s = hrrwork + 58644;
101 double * const HRR_INT__l_f_h_s = hrrwork + 65394;
102 double * const HRR_INT__m_p_g_s = hrrwork + 74844;
103 double * const HRR_INT__m_p_h_s = hrrwork + 77319;
104 double * const HRR_INT__m_d_g_s = hrrwork + 80784;
105 double * const HRR_INT__m_d_h_s = hrrwork + 85734;
106 double * const HRR_INT__n_p_g_s = hrrwork + 92664;
107 double * const HRR_INT__n_p_h_s = hrrwork + 95634;
108
109
110 // Create constants
111 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
112 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
113 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
114 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
115 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
116 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
117 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
118 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
119 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
120 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
121 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
122 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
123
124
125 ////////////////////////////////////////
126 // Loop over shells and primitives
127 ////////////////////////////////////////
128
129 real_abcd = 0;
130 istart = 0;
131 for(ab = 0; ab < P.nshell12_clip; ++ab)
132 {
133 const int iend = istart + P.nprim12[ab];
134
135 cd = 0;
136 jstart = 0;
137
138 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
139 {
140 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
141 int jend = jstart;
142 for(i = 0; i < nshellbatch; i++)
143 jend += Q.nprim12[cd+i];
144
145 // Clear the beginning of the workspace (where we are accumulating integrals)
146 memset(work, 0, SIMINT_NSHELL_SIMD * 10080 * sizeof(double));
147 abcd = 0;
148
149
150 for(i = istart; i < iend; ++i)
151 {
152 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
153
154 if(check_screen)
155 {
156 // Skip this whole thing if always insignificant
157 if((P.screen[i] * Q.screen_max) < screen_tol)
158 continue;
159 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
160 }
161
162 icd = 0;
163 iprimcd = 0;
164 nprim_icd = Q.nprim12[cd];
165 double * restrict PRIM_PTR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
166 double * restrict PRIM_PTR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
167 double * restrict PRIM_PTR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
168 double * restrict PRIM_PTR_INT__l_s_h_s = INT__l_s_h_s + abcd * 945;
169 double * restrict PRIM_PTR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
170 double * restrict PRIM_PTR_INT__m_s_h_s = INT__m_s_h_s + abcd * 1155;
171 double * restrict PRIM_PTR_INT__n_s_g_s = INT__n_s_g_s + abcd * 990;
172 double * restrict PRIM_PTR_INT__n_s_h_s = INT__n_s_h_s + abcd * 1386;
173 double * restrict PRIM_PTR_INT__o_s_g_s = INT__o_s_g_s + abcd * 1170;
174 double * restrict PRIM_PTR_INT__o_s_h_s = INT__o_s_h_s + abcd * 1638;
175
176
177
178 // Load these one per loop over i
179 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
180 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
181 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
182
183 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
184
185 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
186 {
187 // calculate the shell offsets
188 // these are the offset from the shell pointed to by cd
189 // for each element
190 int shelloffsets[SIMINT_SIMD_LEN] = {0};
191 int lastoffset = 0;
192 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
193
194 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
195 {
196 // Handle if the first element of the vector is a new shell
197 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
198 {
199 nprim_icd += Q.nprim12[cd + (++icd)];
200 PRIM_PTR_INT__k_s_g_s += 540;
201 PRIM_PTR_INT__k_s_h_s += 756;
202 PRIM_PTR_INT__l_s_g_s += 675;
203 PRIM_PTR_INT__l_s_h_s += 945;
204 PRIM_PTR_INT__m_s_g_s += 825;
205 PRIM_PTR_INT__m_s_h_s += 1155;
206 PRIM_PTR_INT__n_s_g_s += 990;
207 PRIM_PTR_INT__n_s_h_s += 1386;
208 PRIM_PTR_INT__o_s_g_s += 1170;
209 PRIM_PTR_INT__o_s_h_s += 1638;
210 }
211 iprimcd++;
212 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
213 {
214 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
215 {
216 shelloffsets[n] = shelloffsets[n-1] + 1;
217 lastoffset++;
218 nprim_icd += Q.nprim12[cd + (++icd)];
219 }
220 else
221 shelloffsets[n] = shelloffsets[n-1];
222 iprimcd++;
223 }
224 }
225 else
226 iprimcd += SIMINT_SIMD_LEN;
227
228 // Do we have to compute this vector (or has it been screened out)?
229 // (not_screened != 0 means we have to do this vector)
230 if(check_screen)
231 {
232 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
233 if(vmax < screen_tol)
234 {
235 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
236 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
237 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
238 PRIM_PTR_INT__l_s_h_s += lastoffset*945;
239 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
240 PRIM_PTR_INT__m_s_h_s += lastoffset*1155;
241 PRIM_PTR_INT__n_s_g_s += lastoffset*990;
242 PRIM_PTR_INT__n_s_h_s += lastoffset*1386;
243 PRIM_PTR_INT__o_s_g_s += lastoffset*1170;
244 PRIM_PTR_INT__o_s_h_s += lastoffset*1638;
245 continue;
246 }
247 }
248
249 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
250 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
251 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
252 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
253
254
255 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
256 SIMINT_DBLTYPE PQ[3];
257 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
258 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
259 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
260 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
261 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
262 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
263
264 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
265 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
266 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
267 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
268 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
269 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
270 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
271
272 // NOTE: Minus sign!
273 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
274 SIMINT_DBLTYPE aop_PQ[3];
275 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
276 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
277 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
278
279 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
280 SIMINT_DBLTYPE aoq_PQ[3];
281 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
282 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
283 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
284 // Put a minus sign here so we don't have to in RR routines
285 a_over_q = SIMINT_NEG(a_over_q);
286
287
288 //////////////////////////////////////////////
289 // Fjt function section
290 // Maximum v value: 16
291 //////////////////////////////////////////////
292 // The parameter to the Fjt function
293 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
294
295
296 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
297
298
299 boys_F_split(PRIM_INT__s_s_s_s, F_x, 16);
300 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
301 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
302 for(n = 0; n <= 16; n++)
303 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
304
305 //////////////////////////////////////////////
306 // Primitive integrals: Vertical recurrance
307 //////////////////////////////////////////////
308
309 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
310 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
311 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
312 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
313 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
314 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
315 const SIMINT_DBLTYPE vrr_const_7_over_2p = SIMINT_MUL(const_7, one_over_2p);
316 const SIMINT_DBLTYPE vrr_const_8_over_2p = SIMINT_MUL(const_8, one_over_2p);
317 const SIMINT_DBLTYPE vrr_const_9_over_2p = SIMINT_MUL(const_9, one_over_2p);
318 const SIMINT_DBLTYPE vrr_const_10_over_2p = SIMINT_MUL(const_10, one_over_2p);
319 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
320 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
321 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
322 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
323 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
324 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
325 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
326 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
327 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
328 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
329 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
330 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
331 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
332 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
333 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
334
335
336
337 // Forming PRIM_INT__p_s_s_s[16 * 3];
338 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
339 {
340
341 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
342 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]);
343
344 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
345 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]);
346
347 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
348 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]);
349
350 }
351
352
353
354 // Forming PRIM_INT__d_s_s_s[15 * 6];
355 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
356 {
357
358 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
359 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]);
360 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]);
361
362 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
363 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]);
364
365 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
366 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]);
367
368 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
369 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]);
370 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]);
371
372 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
373 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]);
374
375 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
376 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]);
377 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]);
378
379 }
380
381
382
383 // Forming PRIM_INT__f_s_s_s[14 * 10];
384 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
385 {
386
387 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
388 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]);
389 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]);
390
391 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
392 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]);
393
394 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
395 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]);
396
397 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
398 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]);
399
400 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
401 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]);
402
403 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
404 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]);
405
406 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
407 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]);
408 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]);
409
410 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
411 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]);
412
413 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
414 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]);
415
416 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
417 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]);
418 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]);
419
420 }
421
422
423 VRR_I_g_s_s_s(
424 PRIM_INT__g_s_s_s,
425 PRIM_INT__f_s_s_s,
426 PRIM_INT__d_s_s_s,
427 P_PA,
428 a_over_p,
429 aop_PQ,
430 one_over_2p,
431 13);
432
433
434 VRR_I_h_s_s_s(
435 PRIM_INT__h_s_s_s,
436 PRIM_INT__g_s_s_s,
437 PRIM_INT__f_s_s_s,
438 P_PA,
439 a_over_p,
440 aop_PQ,
441 one_over_2p,
442 12);
443
444
445 ostei_general_vrr1_I(6, 11,
446 one_over_2p, a_over_p, aop_PQ, P_PA,
447 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
448
449
450 ostei_general_vrr1_I(7, 10,
451 one_over_2p, a_over_p, aop_PQ, P_PA,
452 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
453
454
455 ostei_general_vrr_K(7, 0, 1, 0, 5,
456 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
457 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
458
459
460 ostei_general_vrr_K(6, 0, 1, 0, 5,
461 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
462 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
463
464
465 ostei_general_vrr_K(7, 0, 2, 0, 4,
466 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
467 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);
468
469
470 ostei_general_vrr_K(5, 0, 1, 0, 5,
471 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
472 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
473
474
475 ostei_general_vrr_K(6, 0, 2, 0, 4,
476 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
477 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);
478
479
480 ostei_general_vrr_K(7, 0, 3, 0, 3,
481 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
482 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);
483
484
485 VRR_K_g_s_p_s(
486 PRIM_INT__g_s_p_s,
487 PRIM_INT__g_s_s_s,
488 PRIM_INT__f_s_s_s,
489 Q_PA,
490 aoq_PQ,
491 one_over_2pq,
492 5);
493
494
495 ostei_general_vrr_K(5, 0, 2, 0, 4,
496 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
497 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);
498
499
500 ostei_general_vrr_K(6, 0, 3, 0, 3,
501 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
502 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);
503
504
505 ostei_general_vrr_K(7, 0, 4, 0, 2,
506 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
507 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);
508
509
510 VRR_K_f_s_p_s(
511 PRIM_INT__f_s_p_s,
512 PRIM_INT__f_s_s_s,
513 PRIM_INT__d_s_s_s,
514 Q_PA,
515 aoq_PQ,
516 one_over_2pq,
517 5);
518
519
520 ostei_general_vrr_K(4, 0, 2, 0, 4,
521 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
522 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);
523
524
525 ostei_general_vrr_K(5, 0, 3, 0, 3,
526 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
527 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);
528
529
530 ostei_general_vrr_K(6, 0, 4, 0, 2,
531 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
532 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);
533
534
535 ostei_general_vrr_K(7, 0, 5, 0, 1,
536 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
537 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);
538
539
540 ostei_general_vrr1_I(8, 9,
541 one_over_2p, a_over_p, aop_PQ, P_PA,
542 PRIM_INT__k_s_s_s, PRIM_INT__i_s_s_s, PRIM_INT__l_s_s_s);
543
544
545 ostei_general_vrr_K(8, 0, 1, 0, 5,
546 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
547 PRIM_INT__l_s_s_s, NULL, NULL, PRIM_INT__k_s_s_s, NULL, PRIM_INT__l_s_p_s);
548
549
550 ostei_general_vrr_K(8, 0, 2, 0, 4,
551 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
552 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);
553
554
555 ostei_general_vrr_K(8, 0, 3, 0, 3,
556 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
557 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);
558
559
560 ostei_general_vrr_K(8, 0, 4, 0, 2,
561 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
562 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);
563
564
565 ostei_general_vrr_K(8, 0, 5, 0, 1,
566 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
567 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);
568
569
570 ostei_general_vrr1_I(9, 8,
571 one_over_2p, a_over_p, aop_PQ, P_PA,
572 PRIM_INT__l_s_s_s, PRIM_INT__k_s_s_s, PRIM_INT__m_s_s_s);
573
574
575 ostei_general_vrr_K(9, 0, 1, 0, 5,
576 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
577 PRIM_INT__m_s_s_s, NULL, NULL, PRIM_INT__l_s_s_s, NULL, PRIM_INT__m_s_p_s);
578
579
580 ostei_general_vrr_K(9, 0, 2, 0, 4,
581 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
582 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);
583
584
585 ostei_general_vrr_K(9, 0, 3, 0, 3,
586 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
587 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);
588
589
590 ostei_general_vrr_K(9, 0, 4, 0, 2,
591 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
592 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);
593
594
595 ostei_general_vrr_K(9, 0, 5, 0, 1,
596 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
597 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);
598
599
600 ostei_general_vrr1_I(10, 7,
601 one_over_2p, a_over_p, aop_PQ, P_PA,
602 PRIM_INT__m_s_s_s, PRIM_INT__l_s_s_s, PRIM_INT__n_s_s_s);
603
604
605 ostei_general_vrr_K(10, 0, 1, 0, 5,
606 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
607 PRIM_INT__n_s_s_s, NULL, NULL, PRIM_INT__m_s_s_s, NULL, PRIM_INT__n_s_p_s);
608
609
610 ostei_general_vrr_K(10, 0, 2, 0, 4,
611 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
612 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);
613
614
615 ostei_general_vrr_K(10, 0, 3, 0, 3,
616 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
617 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);
618
619
620 ostei_general_vrr_K(10, 0, 4, 0, 2,
621 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
622 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);
623
624
625 ostei_general_vrr_K(10, 0, 5, 0, 1,
626 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
627 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);
628
629
630 ostei_general_vrr1_I(11, 6,
631 one_over_2p, a_over_p, aop_PQ, P_PA,
632 PRIM_INT__n_s_s_s, PRIM_INT__m_s_s_s, PRIM_INT__o_s_s_s);
633
634
635 ostei_general_vrr_K(11, 0, 1, 0, 5,
636 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
637 PRIM_INT__o_s_s_s, NULL, NULL, PRIM_INT__n_s_s_s, NULL, PRIM_INT__o_s_p_s);
638
639
640 ostei_general_vrr_K(11, 0, 2, 0, 4,
641 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
642 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);
643
644
645 ostei_general_vrr_K(11, 0, 3, 0, 3,
646 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
647 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);
648
649
650 ostei_general_vrr_K(11, 0, 4, 0, 2,
651 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
652 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);
653
654
655 ostei_general_vrr_K(11, 0, 5, 0, 1,
656 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
657 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);
658
659
660
661
662 ////////////////////////////////////
663 // Accumulate contracted integrals
664 ////////////////////////////////////
665 if(lastoffset == 0)
666 {
667 contract_all(540, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
668 contract_all(756, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
669 contract_all(675, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
670 contract_all(945, PRIM_INT__l_s_h_s, PRIM_PTR_INT__l_s_h_s);
671 contract_all(825, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
672 contract_all(1155, PRIM_INT__m_s_h_s, PRIM_PTR_INT__m_s_h_s);
673 contract_all(990, PRIM_INT__n_s_g_s, PRIM_PTR_INT__n_s_g_s);
674 contract_all(1386, PRIM_INT__n_s_h_s, PRIM_PTR_INT__n_s_h_s);
675 contract_all(1170, PRIM_INT__o_s_g_s, PRIM_PTR_INT__o_s_g_s);
676 contract_all(1638, PRIM_INT__o_s_h_s, PRIM_PTR_INT__o_s_h_s);
677 }
678 else
679 {
680 contract(540, shelloffsets, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
681 contract(756, shelloffsets, PRIM_INT__k_s_h_s, PRIM_PTR_INT__k_s_h_s);
682 contract(675, shelloffsets, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
683 contract(945, shelloffsets, PRIM_INT__l_s_h_s, PRIM_PTR_INT__l_s_h_s);
684 contract(825, shelloffsets, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
685 contract(1155, shelloffsets, PRIM_INT__m_s_h_s, PRIM_PTR_INT__m_s_h_s);
686 contract(990, shelloffsets, PRIM_INT__n_s_g_s, PRIM_PTR_INT__n_s_g_s);
687 contract(1386, shelloffsets, PRIM_INT__n_s_h_s, PRIM_PTR_INT__n_s_h_s);
688 contract(1170, shelloffsets, PRIM_INT__o_s_g_s, PRIM_PTR_INT__o_s_g_s);
689 contract(1638, shelloffsets, PRIM_INT__o_s_h_s, PRIM_PTR_INT__o_s_h_s);
690 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
691 PRIM_PTR_INT__k_s_h_s += lastoffset*756;
692 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
693 PRIM_PTR_INT__l_s_h_s += lastoffset*945;
694 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
695 PRIM_PTR_INT__m_s_h_s += lastoffset*1155;
696 PRIM_PTR_INT__n_s_g_s += lastoffset*990;
697 PRIM_PTR_INT__n_s_h_s += lastoffset*1386;
698 PRIM_PTR_INT__o_s_g_s += lastoffset*1170;
699 PRIM_PTR_INT__o_s_h_s += lastoffset*1638;
700 }
701
702 } // close loop over j
703 } // close loop over i
704
705 //Advance to the next batch
706 jstart = SIMINT_SIMD_ROUND(jend);
707
708 //////////////////////////////////////////////
709 // Contracted integrals: Horizontal recurrance
710 //////////////////////////////////////////////
711
712
713 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
714
715
716 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
717 {
718 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
719
720 // set up HRR pointers
721 double const * restrict HRR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
722 double const * restrict HRR_INT__k_s_h_s = INT__k_s_h_s + abcd * 756;
723 double const * restrict HRR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
724 double const * restrict HRR_INT__l_s_h_s = INT__l_s_h_s + abcd * 945;
725 double const * restrict HRR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
726 double const * restrict HRR_INT__m_s_h_s = INT__m_s_h_s + abcd * 1155;
727 double const * restrict HRR_INT__n_s_g_s = INT__n_s_g_s + abcd * 990;
728 double const * restrict HRR_INT__n_s_h_s = INT__n_s_h_s + abcd * 1386;
729 double const * restrict HRR_INT__o_s_g_s = INT__o_s_g_s + abcd * 1170;
730 double const * restrict HRR_INT__o_s_h_s = INT__o_s_h_s + abcd * 1638;
731 double * restrict HRR_INT__k_g_g_p = INT__k_g_g_p + real_abcd * 24300;
732
733 // form INT__k_p_g_s
734 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);
735
736 // form INT__k_p_h_s
737 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);
738
739 // form INT__l_p_g_s
740 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);
741
742 // form INT__l_p_h_s
743 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);
744
745 // form INT__m_p_g_s
746 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);
747
748 // form INT__m_p_h_s
749 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);
750
751 // form INT__n_p_g_s
752 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);
753
754 // form INT__n_p_h_s
755 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);
756
757 // form INT__k_d_g_s
758 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);
759
760 // form INT__k_d_h_s
761 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);
762
763 // form INT__l_d_g_s
764 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);
765
766 // form INT__l_d_h_s
767 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);
768
769 // form INT__m_d_g_s
770 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);
771
772 // form INT__m_d_h_s
773 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);
774
775 // form INT__k_f_g_s
776 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);
777
778 // form INT__k_f_h_s
779 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);
780
781 // form INT__l_f_g_s
782 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);
783
784 // form INT__l_f_h_s
785 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);
786
787 // form INT__k_g_g_s
788 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);
789
790 // form INT__k_g_h_s
791 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);
792
793 // form INT__k_g_g_p
794 HRR_L_g_p(
795 HRR_INT__k_g_g_p,
796 HRR_INT__k_g_g_s,
797 HRR_INT__k_g_h_s,
798 hCD, 540);
799
800
801 } // close HRR loop
802
803
804 } // close loop cdbatch
805
806 istart = iend;
807 } // close loop over ab
808
809 return P.nshell12_clip * Q.nshell12_clip;
810 }
811
ostei_g_k_g_p(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_k_g_p)812 int ostei_g_k_g_p(struct simint_multi_shellpair const P,
813 struct simint_multi_shellpair const Q,
814 double screen_tol,
815 double * const restrict work,
816 double * const restrict INT__g_k_g_p)
817 {
818 double P_AB[3*P.nshell12];
819 struct simint_multi_shellpair P_tmp = P;
820 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
821 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
822 P_tmp.AB_x = P_AB;
823 P_tmp.AB_y = P_AB + P.nshell12;
824 P_tmp.AB_z = P_AB + 2*P.nshell12;
825
826 for(int i = 0; i < P.nshell12; i++)
827 {
828 P_tmp.AB_x[i] = -P.AB_x[i];
829 P_tmp.AB_y[i] = -P.AB_y[i];
830 P_tmp.AB_z[i] = -P.AB_z[i];
831 }
832
833 int ret = ostei_k_g_g_p(P_tmp, Q, screen_tol, work, INT__g_k_g_p);
834 double buffer[24300] SIMINT_ALIGN_ARRAY_DBL;
835
836 for(int q = 0; q < ret; q++)
837 {
838 int idx = 0;
839 for(int a = 0; a < 15; ++a)
840 for(int b = 0; b < 36; ++b)
841 for(int c = 0; c < 15; ++c)
842 for(int d = 0; d < 3; ++d)
843 buffer[idx++] = INT__g_k_g_p[q*24300+b*675+a*45+c*3+d];
844
845 memcpy(INT__g_k_g_p+q*24300, buffer, 24300*sizeof(double));
846 }
847
848 return ret;
849 }
850
ostei_k_g_p_g(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__k_g_p_g)851 int ostei_k_g_p_g(struct simint_multi_shellpair const P,
852 struct simint_multi_shellpair const Q,
853 double screen_tol,
854 double * const restrict work,
855 double * const restrict INT__k_g_p_g)
856 {
857 double Q_AB[3*Q.nshell12];
858 struct simint_multi_shellpair Q_tmp = Q;
859 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
860 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
861 Q_tmp.AB_x = Q_AB;
862 Q_tmp.AB_y = Q_AB + Q.nshell12;
863 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
864
865 for(int i = 0; i < Q.nshell12; i++)
866 {
867 Q_tmp.AB_x[i] = -Q.AB_x[i];
868 Q_tmp.AB_y[i] = -Q.AB_y[i];
869 Q_tmp.AB_z[i] = -Q.AB_z[i];
870 }
871
872 int ret = ostei_k_g_g_p(P, Q_tmp, screen_tol, work, INT__k_g_p_g);
873 double buffer[24300] SIMINT_ALIGN_ARRAY_DBL;
874
875 for(int q = 0; q < ret; q++)
876 {
877 int idx = 0;
878 for(int a = 0; a < 36; ++a)
879 for(int b = 0; b < 15; ++b)
880 for(int c = 0; c < 3; ++c)
881 for(int d = 0; d < 15; ++d)
882 buffer[idx++] = INT__k_g_p_g[q*24300+a*675+b*45+d*3+c];
883
884 memcpy(INT__k_g_p_g+q*24300, buffer, 24300*sizeof(double));
885 }
886
887 return ret;
888 }
889
ostei_g_k_p_g(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_k_p_g)890 int ostei_g_k_p_g(struct simint_multi_shellpair const P,
891 struct simint_multi_shellpair const Q,
892 double screen_tol,
893 double * const restrict work,
894 double * const restrict INT__g_k_p_g)
895 {
896 double P_AB[3*P.nshell12];
897 struct simint_multi_shellpair P_tmp = P;
898 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
899 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
900 P_tmp.AB_x = P_AB;
901 P_tmp.AB_y = P_AB + P.nshell12;
902 P_tmp.AB_z = P_AB + 2*P.nshell12;
903
904 for(int i = 0; i < P.nshell12; i++)
905 {
906 P_tmp.AB_x[i] = -P.AB_x[i];
907 P_tmp.AB_y[i] = -P.AB_y[i];
908 P_tmp.AB_z[i] = -P.AB_z[i];
909 }
910
911 double Q_AB[3*Q.nshell12];
912 struct simint_multi_shellpair Q_tmp = Q;
913 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
914 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
915 Q_tmp.AB_x = Q_AB;
916 Q_tmp.AB_y = Q_AB + Q.nshell12;
917 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
918
919 for(int i = 0; i < Q.nshell12; i++)
920 {
921 Q_tmp.AB_x[i] = -Q.AB_x[i];
922 Q_tmp.AB_y[i] = -Q.AB_y[i];
923 Q_tmp.AB_z[i] = -Q.AB_z[i];
924 }
925
926 int ret = ostei_k_g_g_p(P_tmp, Q_tmp, screen_tol, work, INT__g_k_p_g);
927 double buffer[24300] SIMINT_ALIGN_ARRAY_DBL;
928
929 for(int q = 0; q < ret; q++)
930 {
931 int idx = 0;
932 for(int a = 0; a < 15; ++a)
933 for(int b = 0; b < 36; ++b)
934 for(int c = 0; c < 3; ++c)
935 for(int d = 0; d < 15; ++d)
936 buffer[idx++] = INT__g_k_p_g[q*24300+b*675+a*45+d*3+c];
937
938 memcpy(INT__g_k_p_g+q*24300, buffer, 24300*sizeof(double));
939 }
940
941 return ret;
942 }
943
944