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_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__k_i_g_s)8 int ostei_k_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__k_i_g_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__k_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__k_s_g_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__l_s_g_s = work + (SIMINT_NSHELL_SIMD * 540);
30 double * const INT__m_s_g_s = work + (SIMINT_NSHELL_SIMD * 1215);
31 double * const INT__n_s_g_s = work + (SIMINT_NSHELL_SIMD * 2040);
32 double * const INT__o_s_g_s = work + (SIMINT_NSHELL_SIMD * 3030);
33 double * const INT__q_s_g_s = work + (SIMINT_NSHELL_SIMD * 4200);
34 double * const INT__r_s_g_s = work + (SIMINT_NSHELL_SIMD * 5565);
35 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*7140);
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 + 18;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 69;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 165;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 315;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 525;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 705;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 978;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 1230;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 1608;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 1944;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 2280;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 2784;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 3344;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 3740;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 4172;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 4820;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_g_s = primwork + 5540;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_s_s = primwork + 6080;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_p_s = primwork + 6530;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_d_s = primwork + 7070;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_f_s = primwork + 7880;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_g_s = primwork + 8780;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_s_s = primwork + 9455;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_p_s = primwork + 9950;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_d_s = primwork + 10610;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_f_s = primwork + 11600;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_g_s = primwork + 12700;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_s_s = primwork + 13525;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_p_s = primwork + 14053;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_d_s = primwork + 14845;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_f_s = primwork + 16033;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__n_s_g_s = primwork + 17353;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_s_s = primwork + 18343;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_p_s = primwork + 18889;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_d_s = primwork + 19825;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_f_s = primwork + 21229;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__o_s_g_s = primwork + 22789;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_s_s = primwork + 23959;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_p_s = primwork + 24505;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_d_s = primwork + 25597;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_f_s = primwork + 27235;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__q_s_g_s = primwork + 29055;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__r_s_s_s = primwork + 30420;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__r_s_p_s = primwork + 30945;
81 SIMINT_DBLTYPE * const restrict PRIM_INT__r_s_d_s = primwork + 32205;
82 SIMINT_DBLTYPE * const restrict PRIM_INT__r_s_f_s = primwork + 34095;
83 SIMINT_DBLTYPE * const restrict PRIM_INT__r_s_g_s = primwork + 36195;
84 double * const hrrwork = (double *)(primwork + 37770);
85 double * const HRR_INT__k_p_g_s = hrrwork + 0;
86 double * const HRR_INT__k_d_g_s = hrrwork + 1620;
87 double * const HRR_INT__k_f_g_s = hrrwork + 4860;
88 double * const HRR_INT__k_g_g_s = hrrwork + 10260;
89 double * const HRR_INT__k_h_g_s = hrrwork + 18360;
90 double * const HRR_INT__l_p_g_s = hrrwork + 29700;
91 double * const HRR_INT__l_d_g_s = hrrwork + 31725;
92 double * const HRR_INT__l_f_g_s = hrrwork + 35775;
93 double * const HRR_INT__l_g_g_s = hrrwork + 42525;
94 double * const HRR_INT__l_h_g_s = hrrwork + 52650;
95 double * const HRR_INT__m_p_g_s = hrrwork + 66825;
96 double * const HRR_INT__m_d_g_s = hrrwork + 69300;
97 double * const HRR_INT__m_f_g_s = hrrwork + 74250;
98 double * const HRR_INT__m_g_g_s = hrrwork + 82500;
99 double * const HRR_INT__n_p_g_s = hrrwork + 94875;
100 double * const HRR_INT__n_d_g_s = hrrwork + 97845;
101 double * const HRR_INT__n_f_g_s = hrrwork + 103785;
102 double * const HRR_INT__o_p_g_s = hrrwork + 113685;
103 double * const HRR_INT__o_d_g_s = hrrwork + 117195;
104 double * const HRR_INT__q_p_g_s = hrrwork + 124215;
105
106
107 // Create constants
108 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
109 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
110 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
111 const SIMINT_DBLTYPE const_12 = SIMINT_DBLSET1(12);
112 const SIMINT_DBLTYPE const_13 = SIMINT_DBLSET1(13);
113 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
114 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
115 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
116 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
117 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
118 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
119 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
120 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
121 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
122
123
124 ////////////////////////////////////////
125 // Loop over shells and primitives
126 ////////////////////////////////////////
127
128 real_abcd = 0;
129 istart = 0;
130 for(ab = 0; ab < P.nshell12_clip; ++ab)
131 {
132 const int iend = istart + P.nprim12[ab];
133
134 cd = 0;
135 jstart = 0;
136
137 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
138 {
139 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
140 int jend = jstart;
141 for(i = 0; i < nshellbatch; i++)
142 jend += Q.nprim12[cd+i];
143
144 // Clear the beginning of the workspace (where we are accumulating integrals)
145 memset(work, 0, SIMINT_NSHELL_SIMD * 7140 * sizeof(double));
146 abcd = 0;
147
148
149 for(i = istart; i < iend; ++i)
150 {
151 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
152
153 if(check_screen)
154 {
155 // Skip this whole thing if always insignificant
156 if((P.screen[i] * Q.screen_max) < screen_tol)
157 continue;
158 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
159 }
160
161 icd = 0;
162 iprimcd = 0;
163 nprim_icd = Q.nprim12[cd];
164 double * restrict PRIM_PTR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
165 double * restrict PRIM_PTR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
166 double * restrict PRIM_PTR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
167 double * restrict PRIM_PTR_INT__n_s_g_s = INT__n_s_g_s + abcd * 990;
168 double * restrict PRIM_PTR_INT__o_s_g_s = INT__o_s_g_s + abcd * 1170;
169 double * restrict PRIM_PTR_INT__q_s_g_s = INT__q_s_g_s + abcd * 1365;
170 double * restrict PRIM_PTR_INT__r_s_g_s = INT__r_s_g_s + abcd * 1575;
171
172
173
174 // Load these one per loop over i
175 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
176 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
177 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
178
179 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
180
181 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
182 {
183 // calculate the shell offsets
184 // these are the offset from the shell pointed to by cd
185 // for each element
186 int shelloffsets[SIMINT_SIMD_LEN] = {0};
187 int lastoffset = 0;
188 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
189
190 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
191 {
192 // Handle if the first element of the vector is a new shell
193 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
194 {
195 nprim_icd += Q.nprim12[cd + (++icd)];
196 PRIM_PTR_INT__k_s_g_s += 540;
197 PRIM_PTR_INT__l_s_g_s += 675;
198 PRIM_PTR_INT__m_s_g_s += 825;
199 PRIM_PTR_INT__n_s_g_s += 990;
200 PRIM_PTR_INT__o_s_g_s += 1170;
201 PRIM_PTR_INT__q_s_g_s += 1365;
202 PRIM_PTR_INT__r_s_g_s += 1575;
203 }
204 iprimcd++;
205 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
206 {
207 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
208 {
209 shelloffsets[n] = shelloffsets[n-1] + 1;
210 lastoffset++;
211 nprim_icd += Q.nprim12[cd + (++icd)];
212 }
213 else
214 shelloffsets[n] = shelloffsets[n-1];
215 iprimcd++;
216 }
217 }
218 else
219 iprimcd += SIMINT_SIMD_LEN;
220
221 // Do we have to compute this vector (or has it been screened out)?
222 // (not_screened != 0 means we have to do this vector)
223 if(check_screen)
224 {
225 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
226 if(vmax < screen_tol)
227 {
228 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
229 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
230 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
231 PRIM_PTR_INT__n_s_g_s += lastoffset*990;
232 PRIM_PTR_INT__o_s_g_s += lastoffset*1170;
233 PRIM_PTR_INT__q_s_g_s += lastoffset*1365;
234 PRIM_PTR_INT__r_s_g_s += lastoffset*1575;
235 continue;
236 }
237 }
238
239 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
240 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
241 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
242 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
243
244
245 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
246 SIMINT_DBLTYPE PQ[3];
247 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
248 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
249 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
250 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
251 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
252 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
253
254 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
255 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
256 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
257 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
258 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
259 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
260 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
261
262 // NOTE: Minus sign!
263 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
264 SIMINT_DBLTYPE aop_PQ[3];
265 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
266 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
267 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
268
269 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
270 SIMINT_DBLTYPE aoq_PQ[3];
271 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
272 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
273 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
274 // Put a minus sign here so we don't have to in RR routines
275 a_over_q = SIMINT_NEG(a_over_q);
276
277
278 //////////////////////////////////////////////
279 // Fjt function section
280 // Maximum v value: 17
281 //////////////////////////////////////////////
282 // The parameter to the Fjt function
283 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
284
285
286 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
287
288
289 boys_F_split(PRIM_INT__s_s_s_s, F_x, 17);
290 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
291 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
292 for(n = 0; n <= 17; n++)
293 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
294
295 //////////////////////////////////////////////
296 // Primitive integrals: Vertical recurrance
297 //////////////////////////////////////////////
298
299 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
300 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
301 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
302 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
303 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
304 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
305 const SIMINT_DBLTYPE vrr_const_7_over_2p = SIMINT_MUL(const_7, one_over_2p);
306 const SIMINT_DBLTYPE vrr_const_8_over_2p = SIMINT_MUL(const_8, one_over_2p);
307 const SIMINT_DBLTYPE vrr_const_9_over_2p = SIMINT_MUL(const_9, one_over_2p);
308 const SIMINT_DBLTYPE vrr_const_10_over_2p = SIMINT_MUL(const_10, one_over_2p);
309 const SIMINT_DBLTYPE vrr_const_11_over_2p = SIMINT_MUL(const_11, one_over_2p);
310 const SIMINT_DBLTYPE vrr_const_12_over_2p = SIMINT_MUL(const_12, one_over_2p);
311 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
312 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
313 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
314 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
315 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
316 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
317 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
318 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
319 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
320 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
321 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
322 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
323 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
324 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
325 const SIMINT_DBLTYPE vrr_const_12_over_2pq = SIMINT_MUL(const_12, one_over_2pq);
326 const SIMINT_DBLTYPE vrr_const_13_over_2pq = SIMINT_MUL(const_13, one_over_2pq);
327
328
329
330 // Forming PRIM_INT__p_s_s_s[17 * 3];
331 for(n = 0; n < 17; ++n) // loop over orders of auxiliary function
332 {
333
334 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
335 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]);
336
337 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
338 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]);
339
340 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
341 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]);
342
343 }
344
345
346
347 // Forming PRIM_INT__d_s_s_s[16 * 6];
348 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
349 {
350
351 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
352 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]);
353 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]);
354
355 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
356 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]);
357
358 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
359 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]);
360 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]);
361
362 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
363 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]);
364 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]);
365
366 }
367
368
369
370 // Forming PRIM_INT__f_s_s_s[15 * 10];
371 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
372 {
373
374 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
375 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]);
376 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]);
377
378 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
379 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]);
380
381 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
382 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]);
383
384 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
385 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]);
386
387 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
388 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]);
389
390 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
391 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]);
392
393 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
394 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]);
395 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]);
396
397 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
398 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]);
399
400 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
401 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]);
402
403 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
404 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]);
405 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]);
406
407 }
408
409
410 VRR_I_g_s_s_s(
411 PRIM_INT__g_s_s_s,
412 PRIM_INT__f_s_s_s,
413 PRIM_INT__d_s_s_s,
414 P_PA,
415 a_over_p,
416 aop_PQ,
417 one_over_2p,
418 14);
419
420
421 VRR_I_h_s_s_s(
422 PRIM_INT__h_s_s_s,
423 PRIM_INT__g_s_s_s,
424 PRIM_INT__f_s_s_s,
425 P_PA,
426 a_over_p,
427 aop_PQ,
428 one_over_2p,
429 13);
430
431
432 ostei_general_vrr1_I(6, 12,
433 one_over_2p, a_over_p, aop_PQ, P_PA,
434 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
435
436
437 ostei_general_vrr1_I(7, 11,
438 one_over_2p, a_over_p, aop_PQ, P_PA,
439 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
440
441
442 ostei_general_vrr_K(7, 0, 1, 0, 4,
443 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
444 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
445
446
447 ostei_general_vrr_K(6, 0, 1, 0, 4,
448 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
449 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
450
451
452 ostei_general_vrr_K(7, 0, 2, 0, 3,
453 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
454 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);
455
456
457 ostei_general_vrr_K(5, 0, 1, 0, 4,
458 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
459 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
460
461
462 ostei_general_vrr_K(6, 0, 2, 0, 3,
463 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
464 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);
465
466
467 ostei_general_vrr_K(7, 0, 3, 0, 2,
468 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
469 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);
470
471
472 VRR_K_g_s_p_s(
473 PRIM_INT__g_s_p_s,
474 PRIM_INT__g_s_s_s,
475 PRIM_INT__f_s_s_s,
476 Q_PA,
477 aoq_PQ,
478 one_over_2pq,
479 4);
480
481
482 ostei_general_vrr_K(5, 0, 2, 0, 3,
483 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
484 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);
485
486
487 ostei_general_vrr_K(6, 0, 3, 0, 2,
488 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
489 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);
490
491
492 ostei_general_vrr_K(7, 0, 4, 0, 1,
493 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
494 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);
495
496
497 ostei_general_vrr1_I(8, 10,
498 one_over_2p, a_over_p, aop_PQ, P_PA,
499 PRIM_INT__k_s_s_s, PRIM_INT__i_s_s_s, PRIM_INT__l_s_s_s);
500
501
502 ostei_general_vrr_K(8, 0, 1, 0, 4,
503 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
504 PRIM_INT__l_s_s_s, NULL, NULL, PRIM_INT__k_s_s_s, NULL, PRIM_INT__l_s_p_s);
505
506
507 ostei_general_vrr_K(8, 0, 2, 0, 3,
508 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
509 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);
510
511
512 ostei_general_vrr_K(8, 0, 3, 0, 2,
513 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
514 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);
515
516
517 ostei_general_vrr_K(8, 0, 4, 0, 1,
518 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
519 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);
520
521
522 ostei_general_vrr1_I(9, 9,
523 one_over_2p, a_over_p, aop_PQ, P_PA,
524 PRIM_INT__l_s_s_s, PRIM_INT__k_s_s_s, PRIM_INT__m_s_s_s);
525
526
527 ostei_general_vrr_K(9, 0, 1, 0, 4,
528 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
529 PRIM_INT__m_s_s_s, NULL, NULL, PRIM_INT__l_s_s_s, NULL, PRIM_INT__m_s_p_s);
530
531
532 ostei_general_vrr_K(9, 0, 2, 0, 3,
533 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
534 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);
535
536
537 ostei_general_vrr_K(9, 0, 3, 0, 2,
538 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
539 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);
540
541
542 ostei_general_vrr_K(9, 0, 4, 0, 1,
543 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
544 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);
545
546
547 ostei_general_vrr1_I(10, 8,
548 one_over_2p, a_over_p, aop_PQ, P_PA,
549 PRIM_INT__m_s_s_s, PRIM_INT__l_s_s_s, PRIM_INT__n_s_s_s);
550
551
552 ostei_general_vrr_K(10, 0, 1, 0, 4,
553 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
554 PRIM_INT__n_s_s_s, NULL, NULL, PRIM_INT__m_s_s_s, NULL, PRIM_INT__n_s_p_s);
555
556
557 ostei_general_vrr_K(10, 0, 2, 0, 3,
558 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
559 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);
560
561
562 ostei_general_vrr_K(10, 0, 3, 0, 2,
563 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
564 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);
565
566
567 ostei_general_vrr_K(10, 0, 4, 0, 1,
568 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
569 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);
570
571
572 ostei_general_vrr1_I(11, 7,
573 one_over_2p, a_over_p, aop_PQ, P_PA,
574 PRIM_INT__n_s_s_s, PRIM_INT__m_s_s_s, PRIM_INT__o_s_s_s);
575
576
577 ostei_general_vrr_K(11, 0, 1, 0, 4,
578 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
579 PRIM_INT__o_s_s_s, NULL, NULL, PRIM_INT__n_s_s_s, NULL, PRIM_INT__o_s_p_s);
580
581
582 ostei_general_vrr_K(11, 0, 2, 0, 3,
583 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
584 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);
585
586
587 ostei_general_vrr_K(11, 0, 3, 0, 2,
588 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
589 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);
590
591
592 ostei_general_vrr_K(11, 0, 4, 0, 1,
593 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
594 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);
595
596
597 ostei_general_vrr1_I(12, 6,
598 one_over_2p, a_over_p, aop_PQ, P_PA,
599 PRIM_INT__o_s_s_s, PRIM_INT__n_s_s_s, PRIM_INT__q_s_s_s);
600
601
602 ostei_general_vrr_K(12, 0, 1, 0, 4,
603 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
604 PRIM_INT__q_s_s_s, NULL, NULL, PRIM_INT__o_s_s_s, NULL, PRIM_INT__q_s_p_s);
605
606
607 ostei_general_vrr_K(12, 0, 2, 0, 3,
608 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
609 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);
610
611
612 ostei_general_vrr_K(12, 0, 3, 0, 2,
613 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
614 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);
615
616
617 ostei_general_vrr_K(12, 0, 4, 0, 1,
618 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
619 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);
620
621
622 ostei_general_vrr1_I(13, 5,
623 one_over_2p, a_over_p, aop_PQ, P_PA,
624 PRIM_INT__q_s_s_s, PRIM_INT__o_s_s_s, PRIM_INT__r_s_s_s);
625
626
627 ostei_general_vrr_K(13, 0, 1, 0, 4,
628 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
629 PRIM_INT__r_s_s_s, NULL, NULL, PRIM_INT__q_s_s_s, NULL, PRIM_INT__r_s_p_s);
630
631
632 ostei_general_vrr_K(13, 0, 2, 0, 3,
633 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
634 PRIM_INT__r_s_p_s, PRIM_INT__r_s_s_s, NULL, PRIM_INT__q_s_p_s, NULL, PRIM_INT__r_s_d_s);
635
636
637 ostei_general_vrr_K(13, 0, 3, 0, 2,
638 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
639 PRIM_INT__r_s_d_s, PRIM_INT__r_s_p_s, NULL, PRIM_INT__q_s_d_s, NULL, PRIM_INT__r_s_f_s);
640
641
642 ostei_general_vrr_K(13, 0, 4, 0, 1,
643 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
644 PRIM_INT__r_s_f_s, PRIM_INT__r_s_d_s, NULL, PRIM_INT__q_s_f_s, NULL, PRIM_INT__r_s_g_s);
645
646
647
648
649 ////////////////////////////////////
650 // Accumulate contracted integrals
651 ////////////////////////////////////
652 if(lastoffset == 0)
653 {
654 contract_all(540, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
655 contract_all(675, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
656 contract_all(825, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
657 contract_all(990, PRIM_INT__n_s_g_s, PRIM_PTR_INT__n_s_g_s);
658 contract_all(1170, PRIM_INT__o_s_g_s, PRIM_PTR_INT__o_s_g_s);
659 contract_all(1365, PRIM_INT__q_s_g_s, PRIM_PTR_INT__q_s_g_s);
660 contract_all(1575, PRIM_INT__r_s_g_s, PRIM_PTR_INT__r_s_g_s);
661 }
662 else
663 {
664 contract(540, shelloffsets, PRIM_INT__k_s_g_s, PRIM_PTR_INT__k_s_g_s);
665 contract(675, shelloffsets, PRIM_INT__l_s_g_s, PRIM_PTR_INT__l_s_g_s);
666 contract(825, shelloffsets, PRIM_INT__m_s_g_s, PRIM_PTR_INT__m_s_g_s);
667 contract(990, shelloffsets, PRIM_INT__n_s_g_s, PRIM_PTR_INT__n_s_g_s);
668 contract(1170, shelloffsets, PRIM_INT__o_s_g_s, PRIM_PTR_INT__o_s_g_s);
669 contract(1365, shelloffsets, PRIM_INT__q_s_g_s, PRIM_PTR_INT__q_s_g_s);
670 contract(1575, shelloffsets, PRIM_INT__r_s_g_s, PRIM_PTR_INT__r_s_g_s);
671 PRIM_PTR_INT__k_s_g_s += lastoffset*540;
672 PRIM_PTR_INT__l_s_g_s += lastoffset*675;
673 PRIM_PTR_INT__m_s_g_s += lastoffset*825;
674 PRIM_PTR_INT__n_s_g_s += lastoffset*990;
675 PRIM_PTR_INT__o_s_g_s += lastoffset*1170;
676 PRIM_PTR_INT__q_s_g_s += lastoffset*1365;
677 PRIM_PTR_INT__r_s_g_s += lastoffset*1575;
678 }
679
680 } // close loop over j
681 } // close loop over i
682
683 //Advance to the next batch
684 jstart = SIMINT_SIMD_ROUND(jend);
685
686 //////////////////////////////////////////////
687 // Contracted integrals: Horizontal recurrance
688 //////////////////////////////////////////////
689
690
691 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
692
693
694 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
695 {
696
697 // set up HRR pointers
698 double const * restrict HRR_INT__k_s_g_s = INT__k_s_g_s + abcd * 540;
699 double const * restrict HRR_INT__l_s_g_s = INT__l_s_g_s + abcd * 675;
700 double const * restrict HRR_INT__m_s_g_s = INT__m_s_g_s + abcd * 825;
701 double const * restrict HRR_INT__n_s_g_s = INT__n_s_g_s + abcd * 990;
702 double const * restrict HRR_INT__o_s_g_s = INT__o_s_g_s + abcd * 1170;
703 double const * restrict HRR_INT__q_s_g_s = INT__q_s_g_s + abcd * 1365;
704 double const * restrict HRR_INT__r_s_g_s = INT__r_s_g_s + abcd * 1575;
705 double * restrict HRR_INT__k_i_g_s = INT__k_i_g_s + real_abcd * 15120;
706
707 // form INT__k_p_g_s
708 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);
709
710 // form INT__l_p_g_s
711 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);
712
713 // form INT__m_p_g_s
714 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);
715
716 // form INT__n_p_g_s
717 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);
718
719 // form INT__o_p_g_s
720 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);
721
722 // form INT__q_p_g_s
723 ostei_general_hrr_J(12, 1, 4, 0, hAB, HRR_INT__r_s_g_s, HRR_INT__q_s_g_s, HRR_INT__q_p_g_s);
724
725 // form INT__k_d_g_s
726 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);
727
728 // form INT__l_d_g_s
729 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);
730
731 // form INT__m_d_g_s
732 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);
733
734 // form INT__n_d_g_s
735 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);
736
737 // form INT__o_d_g_s
738 ostei_general_hrr_J(11, 2, 4, 0, hAB, HRR_INT__q_p_g_s, HRR_INT__o_p_g_s, HRR_INT__o_d_g_s);
739
740 // form INT__k_f_g_s
741 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);
742
743 // form INT__l_f_g_s
744 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);
745
746 // form INT__m_f_g_s
747 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);
748
749 // form INT__n_f_g_s
750 ostei_general_hrr_J(10, 3, 4, 0, hAB, HRR_INT__o_d_g_s, HRR_INT__n_d_g_s, HRR_INT__n_f_g_s);
751
752 // form INT__k_g_g_s
753 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);
754
755 // form INT__l_g_g_s
756 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);
757
758 // form INT__m_g_g_s
759 ostei_general_hrr_J(9, 4, 4, 0, hAB, HRR_INT__n_f_g_s, HRR_INT__m_f_g_s, HRR_INT__m_g_g_s);
760
761 // form INT__k_h_g_s
762 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);
763
764 // form INT__l_h_g_s
765 ostei_general_hrr_J(8, 5, 4, 0, hAB, HRR_INT__m_g_g_s, HRR_INT__l_g_g_s, HRR_INT__l_h_g_s);
766
767 // form INT__k_i_g_s
768 ostei_general_hrr_J(7, 6, 4, 0, hAB, HRR_INT__l_h_g_s, HRR_INT__k_h_g_s, HRR_INT__k_i_g_s);
769
770
771 } // close HRR loop
772
773
774 } // close loop cdbatch
775
776 istart = iend;
777 } // close loop over ab
778
779 return P.nshell12_clip * Q.nshell12_clip;
780 }
781
ostei_i_k_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_k_g_s)782 int ostei_i_k_g_s(struct simint_multi_shellpair const P,
783 struct simint_multi_shellpair const Q,
784 double screen_tol,
785 double * const restrict work,
786 double * const restrict INT__i_k_g_s)
787 {
788 double P_AB[3*P.nshell12];
789 struct simint_multi_shellpair P_tmp = P;
790 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
791 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
792 P_tmp.AB_x = P_AB;
793 P_tmp.AB_y = P_AB + P.nshell12;
794 P_tmp.AB_z = P_AB + 2*P.nshell12;
795
796 for(int i = 0; i < P.nshell12; i++)
797 {
798 P_tmp.AB_x[i] = -P.AB_x[i];
799 P_tmp.AB_y[i] = -P.AB_y[i];
800 P_tmp.AB_z[i] = -P.AB_z[i];
801 }
802
803 int ret = ostei_k_i_g_s(P_tmp, Q, screen_tol, work, INT__i_k_g_s);
804 double buffer[15120] SIMINT_ALIGN_ARRAY_DBL;
805
806 for(int q = 0; q < ret; q++)
807 {
808 int idx = 0;
809 for(int a = 0; a < 28; ++a)
810 for(int b = 0; b < 36; ++b)
811 for(int c = 0; c < 15; ++c)
812 for(int d = 0; d < 1; ++d)
813 buffer[idx++] = INT__i_k_g_s[q*15120+b*420+a*15+c*1+d];
814
815 memcpy(INT__i_k_g_s+q*15120, buffer, 15120*sizeof(double));
816 }
817
818 return ret;
819 }
820
ostei_k_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__k_i_s_g)821 int ostei_k_i_s_g(struct simint_multi_shellpair const P,
822 struct simint_multi_shellpair const Q,
823 double screen_tol,
824 double * const restrict work,
825 double * const restrict INT__k_i_s_g)
826 {
827 double Q_AB[3*Q.nshell12];
828 struct simint_multi_shellpair Q_tmp = Q;
829 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
830 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
831 Q_tmp.AB_x = Q_AB;
832 Q_tmp.AB_y = Q_AB + Q.nshell12;
833 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
834
835 for(int i = 0; i < Q.nshell12; i++)
836 {
837 Q_tmp.AB_x[i] = -Q.AB_x[i];
838 Q_tmp.AB_y[i] = -Q.AB_y[i];
839 Q_tmp.AB_z[i] = -Q.AB_z[i];
840 }
841
842 int ret = ostei_k_i_g_s(P, Q_tmp, screen_tol, work, INT__k_i_s_g);
843 double buffer[15120] SIMINT_ALIGN_ARRAY_DBL;
844
845 for(int q = 0; q < ret; q++)
846 {
847 int idx = 0;
848 for(int a = 0; a < 36; ++a)
849 for(int b = 0; b < 28; ++b)
850 for(int c = 0; c < 1; ++c)
851 for(int d = 0; d < 15; ++d)
852 buffer[idx++] = INT__k_i_s_g[q*15120+a*420+b*15+d*1+c];
853
854 memcpy(INT__k_i_s_g+q*15120, buffer, 15120*sizeof(double));
855 }
856
857 return ret;
858 }
859
ostei_i_k_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_k_s_g)860 int ostei_i_k_s_g(struct simint_multi_shellpair const P,
861 struct simint_multi_shellpair const Q,
862 double screen_tol,
863 double * const restrict work,
864 double * const restrict INT__i_k_s_g)
865 {
866 double P_AB[3*P.nshell12];
867 struct simint_multi_shellpair P_tmp = P;
868 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
869 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
870 P_tmp.AB_x = P_AB;
871 P_tmp.AB_y = P_AB + P.nshell12;
872 P_tmp.AB_z = P_AB + 2*P.nshell12;
873
874 for(int i = 0; i < P.nshell12; i++)
875 {
876 P_tmp.AB_x[i] = -P.AB_x[i];
877 P_tmp.AB_y[i] = -P.AB_y[i];
878 P_tmp.AB_z[i] = -P.AB_z[i];
879 }
880
881 double Q_AB[3*Q.nshell12];
882 struct simint_multi_shellpair Q_tmp = Q;
883 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
884 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
885 Q_tmp.AB_x = Q_AB;
886 Q_tmp.AB_y = Q_AB + Q.nshell12;
887 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
888
889 for(int i = 0; i < Q.nshell12; i++)
890 {
891 Q_tmp.AB_x[i] = -Q.AB_x[i];
892 Q_tmp.AB_y[i] = -Q.AB_y[i];
893 Q_tmp.AB_z[i] = -Q.AB_z[i];
894 }
895
896 int ret = ostei_k_i_g_s(P_tmp, Q_tmp, screen_tol, work, INT__i_k_s_g);
897 double buffer[15120] SIMINT_ALIGN_ARRAY_DBL;
898
899 for(int q = 0; q < ret; q++)
900 {
901 int idx = 0;
902 for(int a = 0; a < 28; ++a)
903 for(int b = 0; b < 36; ++b)
904 for(int c = 0; c < 1; ++c)
905 for(int d = 0; d < 15; ++d)
906 buffer[idx++] = INT__i_k_s_g[q*15120+b*420+a*15+d*1+c];
907
908 memcpy(INT__i_k_s_g+q*15120, buffer, 15120*sizeof(double));
909 }
910
911 return ret;
912 }
913
914