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_f_f_f_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__f_f_f_s)8 int ostei_f_f_f_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__f_f_f_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__f_f_f_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__f_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__g_s_f_s = work + (SIMINT_NSHELL_SIMD * 100);
30 double * const INT__h_s_f_s = work + (SIMINT_NSHELL_SIMD * 250);
31 double * const INT__i_s_f_s = work + (SIMINT_NSHELL_SIMD * 460);
32 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*740);
33 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 10;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_p_s = primwork + 37;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 64;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 112;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_d_s = primwork + 166;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 238;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 308;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 398;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_f_s = primwork + 518;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 618;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 708;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 843;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 1023;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 1173;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 1278;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 1467;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 1719;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 1929;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 2041;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 2293;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 2629;
55 double * const hrrwork = (double *)(primwork + 2909);
56 double * const HRR_INT__f_p_f_s = hrrwork + 0;
57 double * const HRR_INT__f_d_f_s = hrrwork + 300;
58 double * const HRR_INT__g_p_f_s = hrrwork + 900;
59 double * const HRR_INT__g_d_f_s = hrrwork + 1350;
60 double * const HRR_INT__h_p_f_s = hrrwork + 2250;
61
62
63 // Create constants
64 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
65 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
66 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
67 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
68 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
69 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
70 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
71
72
73 ////////////////////////////////////////
74 // Loop over shells and primitives
75 ////////////////////////////////////////
76
77 real_abcd = 0;
78 istart = 0;
79 for(ab = 0; ab < P.nshell12_clip; ++ab)
80 {
81 const int iend = istart + P.nprim12[ab];
82
83 cd = 0;
84 jstart = 0;
85
86 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
87 {
88 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
89 int jend = jstart;
90 for(i = 0; i < nshellbatch; i++)
91 jend += Q.nprim12[cd+i];
92
93 // Clear the beginning of the workspace (where we are accumulating integrals)
94 memset(work, 0, SIMINT_NSHELL_SIMD * 740 * sizeof(double));
95 abcd = 0;
96
97
98 for(i = istart; i < iend; ++i)
99 {
100 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
101
102 if(check_screen)
103 {
104 // Skip this whole thing if always insignificant
105 if((P.screen[i] * Q.screen_max) < screen_tol)
106 continue;
107 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
108 }
109
110 icd = 0;
111 iprimcd = 0;
112 nprim_icd = Q.nprim12[cd];
113 double * restrict PRIM_PTR_INT__f_s_f_s = INT__f_s_f_s + abcd * 100;
114 double * restrict PRIM_PTR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
115 double * restrict PRIM_PTR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
116 double * restrict PRIM_PTR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
117
118
119
120 // Load these one per loop over i
121 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
122 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
123 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
124
125 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
126
127 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
128 {
129 // calculate the shell offsets
130 // these are the offset from the shell pointed to by cd
131 // for each element
132 int shelloffsets[SIMINT_SIMD_LEN] = {0};
133 int lastoffset = 0;
134 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
135
136 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
137 {
138 // Handle if the first element of the vector is a new shell
139 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
140 {
141 nprim_icd += Q.nprim12[cd + (++icd)];
142 PRIM_PTR_INT__f_s_f_s += 100;
143 PRIM_PTR_INT__g_s_f_s += 150;
144 PRIM_PTR_INT__h_s_f_s += 210;
145 PRIM_PTR_INT__i_s_f_s += 280;
146 }
147 iprimcd++;
148 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
149 {
150 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
151 {
152 shelloffsets[n] = shelloffsets[n-1] + 1;
153 lastoffset++;
154 nprim_icd += Q.nprim12[cd + (++icd)];
155 }
156 else
157 shelloffsets[n] = shelloffsets[n-1];
158 iprimcd++;
159 }
160 }
161 else
162 iprimcd += SIMINT_SIMD_LEN;
163
164 // Do we have to compute this vector (or has it been screened out)?
165 // (not_screened != 0 means we have to do this vector)
166 if(check_screen)
167 {
168 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
169 if(vmax < screen_tol)
170 {
171 PRIM_PTR_INT__f_s_f_s += lastoffset*100;
172 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
173 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
174 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
175 continue;
176 }
177 }
178
179 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
180 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
181 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
182 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
183
184
185 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
186 SIMINT_DBLTYPE PQ[3];
187 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
188 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
189 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
190 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
191 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
192 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
193
194 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
195 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
196 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
197 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
198 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
199 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
200 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
201
202 // NOTE: Minus sign!
203 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
204 SIMINT_DBLTYPE aop_PQ[3];
205 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
206 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
207 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
208
209 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
210 SIMINT_DBLTYPE aoq_PQ[3];
211 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
212 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
213 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
214 // Put a minus sign here so we don't have to in RR routines
215 a_over_q = SIMINT_NEG(a_over_q);
216
217
218 //////////////////////////////////////////////
219 // Fjt function section
220 // Maximum v value: 9
221 //////////////////////////////////////////////
222 // The parameter to the Fjt function
223 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
224
225
226 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
227
228
229 boys_F_split(PRIM_INT__s_s_s_s, F_x, 9);
230 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
231 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
232 for(n = 0; n <= 9; n++)
233 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
234
235 //////////////////////////////////////////////
236 // Primitive integrals: Vertical recurrance
237 //////////////////////////////////////////////
238
239 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
240 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
241 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
242 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
243 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
244 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
245 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
246 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
247 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
248 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
249 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
250 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
251 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
252
253
254
255 // Forming PRIM_INT__p_s_s_s[9 * 3];
256 for(n = 0; n < 9; ++n) // loop over orders of auxiliary function
257 {
258
259 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
260 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]);
261
262 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
263 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]);
264
265 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
266 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]);
267
268 }
269
270
271
272 // Forming PRIM_INT__d_s_s_s[8 * 6];
273 for(n = 0; n < 8; ++n) // loop over orders of auxiliary function
274 {
275
276 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
277 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]);
278 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]);
279
280 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
281 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]);
282
283 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
284 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]);
285
286 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
287 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]);
288 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]);
289
290 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
291 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]);
292
293 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
294 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]);
295 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]);
296
297 }
298
299
300
301 // Forming PRIM_INT__f_s_s_s[7 * 10];
302 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
303 {
304
305 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
306 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]);
307 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]);
308
309 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
310 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]);
311
312 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
313 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]);
314
315 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
316 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]);
317
318 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
319 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]);
320
321 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
322 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]);
323
324 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
325 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]);
326 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]);
327
328 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
329 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]);
330
331 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
332 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]);
333
334 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
335 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]);
336 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]);
337
338 }
339
340
341 VRR_K_f_s_p_s(
342 PRIM_INT__f_s_p_s,
343 PRIM_INT__f_s_s_s,
344 PRIM_INT__d_s_s_s,
345 Q_PA,
346 aoq_PQ,
347 one_over_2pq,
348 3);
349
350
351
352 // Forming PRIM_INT__d_s_p_s[3 * 18];
353 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
354 {
355
356 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
357 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
358 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
359
360 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
361 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 1]);
362
363 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
364 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 2]);
365
366 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
367 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
368 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
369
370 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
371 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 4]);
372 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 4]);
373
374 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
375 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 5]);
376
377 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
378 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
379 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
380
381 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
382 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 7]);
383
384 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
385 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 8]);
386 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 8]);
387
388 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
389 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 9]);
390
391 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
392 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 10]);
393 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 10]);
394
395 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
396 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 11]);
397
398 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
399 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 12]);
400
401 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
402 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 13]);
403 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 13]);
404
405 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
406 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 14]);
407 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 14]);
408
409 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
410 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 15]);
411
412 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
413 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 16]);
414
415 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
416 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 17]);
417 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 17]);
418
419 }
420
421
422 VRR_K_f_s_d_s(
423 PRIM_INT__f_s_d_s,
424 PRIM_INT__f_s_p_s,
425 PRIM_INT__f_s_s_s,
426 PRIM_INT__d_s_p_s,
427 Q_PA,
428 a_over_q,
429 aoq_PQ,
430 one_over_2pq,
431 one_over_2q,
432 2);
433
434
435
436 // Forming PRIM_INT__p_s_p_s[3 * 9];
437 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
438 {
439
440 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
441 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 0]);
442 PRIM_INT__p_s_p_s[n * 9 + 0] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_p_s[n * 9 + 0]);
443
444 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
445 PRIM_INT__p_s_p_s[n * 9 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 1]);
446
447 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
448 PRIM_INT__p_s_p_s[n * 9 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_p_s[n * 9 + 2]);
449
450 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 1]);
451 PRIM_INT__p_s_p_s[n * 9 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 3]);
452
453 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
454 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 4]);
455 PRIM_INT__p_s_p_s[n * 9 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_p_s[n * 9 + 4]);
456
457 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
458 PRIM_INT__p_s_p_s[n * 9 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_p_s[n * 9 + 5]);
459
460 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__p_s_s_s[n * 3 + 2]);
461 PRIM_INT__p_s_p_s[n * 9 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 6]);
462
463 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__p_s_s_s[n * 3 + 2]);
464 PRIM_INT__p_s_p_s[n * 9 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 7]);
465
466 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
467 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_p_s[n * 9 + 8]);
468 PRIM_INT__p_s_p_s[n * 9 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_p_s[n * 9 + 8]);
469
470 }
471
472
473 VRR_K_d_s_d_s(
474 PRIM_INT__d_s_d_s,
475 PRIM_INT__d_s_p_s,
476 PRIM_INT__d_s_s_s,
477 PRIM_INT__p_s_p_s,
478 Q_PA,
479 a_over_q,
480 aoq_PQ,
481 one_over_2pq,
482 one_over_2q,
483 2);
484
485
486 ostei_general_vrr_K(3, 0, 3, 0, 1,
487 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
488 PRIM_INT__f_s_d_s, PRIM_INT__f_s_p_s, NULL, PRIM_INT__d_s_d_s, NULL, PRIM_INT__f_s_f_s);
489
490
491 VRR_I_g_s_s_s(
492 PRIM_INT__g_s_s_s,
493 PRIM_INT__f_s_s_s,
494 PRIM_INT__d_s_s_s,
495 P_PA,
496 a_over_p,
497 aop_PQ,
498 one_over_2p,
499 6);
500
501
502 VRR_K_g_s_p_s(
503 PRIM_INT__g_s_p_s,
504 PRIM_INT__g_s_s_s,
505 PRIM_INT__f_s_s_s,
506 Q_PA,
507 aoq_PQ,
508 one_over_2pq,
509 3);
510
511
512 ostei_general_vrr_K(4, 0, 2, 0, 2,
513 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
514 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);
515
516
517 ostei_general_vrr_K(4, 0, 3, 0, 1,
518 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
519 PRIM_INT__g_s_d_s, PRIM_INT__g_s_p_s, NULL, PRIM_INT__f_s_d_s, NULL, PRIM_INT__g_s_f_s);
520
521
522 VRR_I_h_s_s_s(
523 PRIM_INT__h_s_s_s,
524 PRIM_INT__g_s_s_s,
525 PRIM_INT__f_s_s_s,
526 P_PA,
527 a_over_p,
528 aop_PQ,
529 one_over_2p,
530 5);
531
532
533 ostei_general_vrr_K(5, 0, 1, 0, 3,
534 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
535 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
536
537
538 ostei_general_vrr_K(5, 0, 2, 0, 2,
539 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
540 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);
541
542
543 ostei_general_vrr_K(5, 0, 3, 0, 1,
544 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
545 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);
546
547
548 ostei_general_vrr1_I(6, 4,
549 one_over_2p, a_over_p, aop_PQ, P_PA,
550 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
551
552
553 ostei_general_vrr_K(6, 0, 1, 0, 3,
554 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
555 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
556
557
558 ostei_general_vrr_K(6, 0, 2, 0, 2,
559 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
560 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);
561
562
563 ostei_general_vrr_K(6, 0, 3, 0, 1,
564 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
565 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);
566
567
568
569
570 ////////////////////////////////////
571 // Accumulate contracted integrals
572 ////////////////////////////////////
573 if(lastoffset == 0)
574 {
575 contract_all(100, PRIM_INT__f_s_f_s, PRIM_PTR_INT__f_s_f_s);
576 contract_all(150, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
577 contract_all(210, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
578 contract_all(280, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
579 }
580 else
581 {
582 contract(100, shelloffsets, PRIM_INT__f_s_f_s, PRIM_PTR_INT__f_s_f_s);
583 contract(150, shelloffsets, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
584 contract(210, shelloffsets, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
585 contract(280, shelloffsets, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
586 PRIM_PTR_INT__f_s_f_s += lastoffset*100;
587 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
588 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
589 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
590 }
591
592 } // close loop over j
593 } // close loop over i
594
595 //Advance to the next batch
596 jstart = SIMINT_SIMD_ROUND(jend);
597
598 //////////////////////////////////////////////
599 // Contracted integrals: Horizontal recurrance
600 //////////////////////////////////////////////
601
602
603 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
604
605
606 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
607 {
608
609 // set up HRR pointers
610 double const * restrict HRR_INT__f_s_f_s = INT__f_s_f_s + abcd * 100;
611 double const * restrict HRR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
612 double const * restrict HRR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
613 double const * restrict HRR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
614 double * restrict HRR_INT__f_f_f_s = INT__f_f_f_s + real_abcd * 1000;
615
616 // form INT__f_p_f_s
617 HRR_J_f_p(
618 HRR_INT__f_p_f_s,
619 HRR_INT__f_s_f_s,
620 HRR_INT__g_s_f_s,
621 hAB, 10);
622
623 // form INT__g_p_f_s
624 HRR_J_g_p(
625 HRR_INT__g_p_f_s,
626 HRR_INT__g_s_f_s,
627 HRR_INT__h_s_f_s,
628 hAB, 10);
629
630 // form INT__h_p_f_s
631 ostei_general_hrr_J(5, 1, 3, 0, hAB, HRR_INT__i_s_f_s, HRR_INT__h_s_f_s, HRR_INT__h_p_f_s);
632
633 // form INT__f_d_f_s
634 HRR_J_f_d(
635 HRR_INT__f_d_f_s,
636 HRR_INT__f_p_f_s,
637 HRR_INT__g_p_f_s,
638 hAB, 10);
639
640 // form INT__g_d_f_s
641 ostei_general_hrr_J(4, 2, 3, 0, hAB, HRR_INT__h_p_f_s, HRR_INT__g_p_f_s, HRR_INT__g_d_f_s);
642
643 // form INT__f_f_f_s
644 ostei_general_hrr_J(3, 3, 3, 0, hAB, HRR_INT__g_d_f_s, HRR_INT__f_d_f_s, HRR_INT__f_f_f_s);
645
646
647 } // close HRR loop
648
649
650 } // close loop cdbatch
651
652 istart = iend;
653 } // close loop over ab
654
655 return P.nshell12_clip * Q.nshell12_clip;
656 }
657
658