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_p_p(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_p_p)8 int ostei_f_f_p_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__f_f_p_p)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__f_f_p_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__f_s_p_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__f_s_d_s = work + (SIMINT_NSHELL_SIMD * 30);
31 double * const INT__g_s_p_s = work + (SIMINT_NSHELL_SIMD * 90);
32 double * const INT__g_s_d_s = work + (SIMINT_NSHELL_SIMD * 135);
33 double * const INT__h_s_p_s = work + (SIMINT_NSHELL_SIMD * 225);
34 double * const INT__h_s_d_s = work + (SIMINT_NSHELL_SIMD * 288);
35 double * const INT__i_s_p_s = work + (SIMINT_NSHELL_SIMD * 414);
36 double * const INT__i_s_d_s = work + (SIMINT_NSHELL_SIMD * 498);
37 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*666);
38 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 9;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 33;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 75;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 111;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 171;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 231;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 291;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 366;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 456;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 546;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 630;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 756;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 882;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 966;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 1134;
54 double * const hrrwork = (double *)(primwork + 1302);
55 double * const HRR_INT__f_p_p_s = hrrwork + 0;
56 double * const HRR_INT__f_p_d_s = hrrwork + 90;
57 double * const HRR_INT__f_d_p_s = hrrwork + 270;
58 double * const HRR_INT__f_d_d_s = hrrwork + 450;
59 double * const HRR_INT__f_f_p_s = hrrwork + 810;
60 double * const HRR_INT__f_f_d_s = hrrwork + 1110;
61 double * const HRR_INT__g_p_p_s = hrrwork + 1710;
62 double * const HRR_INT__g_p_d_s = hrrwork + 1845;
63 double * const HRR_INT__g_d_p_s = hrrwork + 2115;
64 double * const HRR_INT__g_d_d_s = hrrwork + 2385;
65 double * const HRR_INT__h_p_p_s = hrrwork + 2925;
66 double * const HRR_INT__h_p_d_s = hrrwork + 3114;
67
68
69 // Create constants
70 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
71 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
72 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
73 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
74 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
75 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
76 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
77
78
79 ////////////////////////////////////////
80 // Loop over shells and primitives
81 ////////////////////////////////////////
82
83 real_abcd = 0;
84 istart = 0;
85 for(ab = 0; ab < P.nshell12_clip; ++ab)
86 {
87 const int iend = istart + P.nprim12[ab];
88
89 cd = 0;
90 jstart = 0;
91
92 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
93 {
94 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
95 int jend = jstart;
96 for(i = 0; i < nshellbatch; i++)
97 jend += Q.nprim12[cd+i];
98
99 // Clear the beginning of the workspace (where we are accumulating integrals)
100 memset(work, 0, SIMINT_NSHELL_SIMD * 666 * sizeof(double));
101 abcd = 0;
102
103
104 for(i = istart; i < iend; ++i)
105 {
106 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
107
108 if(check_screen)
109 {
110 // Skip this whole thing if always insignificant
111 if((P.screen[i] * Q.screen_max) < screen_tol)
112 continue;
113 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
114 }
115
116 icd = 0;
117 iprimcd = 0;
118 nprim_icd = Q.nprim12[cd];
119 double * restrict PRIM_PTR_INT__f_s_p_s = INT__f_s_p_s + abcd * 30;
120 double * restrict PRIM_PTR_INT__f_s_d_s = INT__f_s_d_s + abcd * 60;
121 double * restrict PRIM_PTR_INT__g_s_p_s = INT__g_s_p_s + abcd * 45;
122 double * restrict PRIM_PTR_INT__g_s_d_s = INT__g_s_d_s + abcd * 90;
123 double * restrict PRIM_PTR_INT__h_s_p_s = INT__h_s_p_s + abcd * 63;
124 double * restrict PRIM_PTR_INT__h_s_d_s = INT__h_s_d_s + abcd * 126;
125 double * restrict PRIM_PTR_INT__i_s_p_s = INT__i_s_p_s + abcd * 84;
126 double * restrict PRIM_PTR_INT__i_s_d_s = INT__i_s_d_s + abcd * 168;
127
128
129
130 // Load these one per loop over i
131 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
132 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
133 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
134
135 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
136
137 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
138 {
139 // calculate the shell offsets
140 // these are the offset from the shell pointed to by cd
141 // for each element
142 int shelloffsets[SIMINT_SIMD_LEN] = {0};
143 int lastoffset = 0;
144 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
145
146 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
147 {
148 // Handle if the first element of the vector is a new shell
149 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
150 {
151 nprim_icd += Q.nprim12[cd + (++icd)];
152 PRIM_PTR_INT__f_s_p_s += 30;
153 PRIM_PTR_INT__f_s_d_s += 60;
154 PRIM_PTR_INT__g_s_p_s += 45;
155 PRIM_PTR_INT__g_s_d_s += 90;
156 PRIM_PTR_INT__h_s_p_s += 63;
157 PRIM_PTR_INT__h_s_d_s += 126;
158 PRIM_PTR_INT__i_s_p_s += 84;
159 PRIM_PTR_INT__i_s_d_s += 168;
160 }
161 iprimcd++;
162 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
163 {
164 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
165 {
166 shelloffsets[n] = shelloffsets[n-1] + 1;
167 lastoffset++;
168 nprim_icd += Q.nprim12[cd + (++icd)];
169 }
170 else
171 shelloffsets[n] = shelloffsets[n-1];
172 iprimcd++;
173 }
174 }
175 else
176 iprimcd += SIMINT_SIMD_LEN;
177
178 // Do we have to compute this vector (or has it been screened out)?
179 // (not_screened != 0 means we have to do this vector)
180 if(check_screen)
181 {
182 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
183 if(vmax < screen_tol)
184 {
185 PRIM_PTR_INT__f_s_p_s += lastoffset*30;
186 PRIM_PTR_INT__f_s_d_s += lastoffset*60;
187 PRIM_PTR_INT__g_s_p_s += lastoffset*45;
188 PRIM_PTR_INT__g_s_d_s += lastoffset*90;
189 PRIM_PTR_INT__h_s_p_s += lastoffset*63;
190 PRIM_PTR_INT__h_s_d_s += lastoffset*126;
191 PRIM_PTR_INT__i_s_p_s += lastoffset*84;
192 PRIM_PTR_INT__i_s_d_s += lastoffset*168;
193 continue;
194 }
195 }
196
197 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
198 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
199 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
200 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
201
202
203 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
204 SIMINT_DBLTYPE PQ[3];
205 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
206 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
207 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
208 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
209 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
210 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
211
212 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
213 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
214 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
215 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
216 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
217 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
218 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
219
220 // NOTE: Minus sign!
221 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
222 SIMINT_DBLTYPE aop_PQ[3];
223 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
224 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
225 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
226
227 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
228 SIMINT_DBLTYPE aoq_PQ[3];
229 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
230 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
231 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
232 // Put a minus sign here so we don't have to in RR routines
233 a_over_q = SIMINT_NEG(a_over_q);
234
235
236 //////////////////////////////////////////////
237 // Fjt function section
238 // Maximum v value: 8
239 //////////////////////////////////////////////
240 // The parameter to the Fjt function
241 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
242
243
244 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
245
246
247 boys_F_split(PRIM_INT__s_s_s_s, F_x, 8);
248 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
249 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
250 for(n = 0; n <= 8; n++)
251 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
252
253 //////////////////////////////////////////////
254 // Primitive integrals: Vertical recurrance
255 //////////////////////////////////////////////
256
257 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
258 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
259 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
260 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
261 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
262 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
263 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
264 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
265 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
266 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
267 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
268 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
269
270
271
272 // Forming PRIM_INT__p_s_s_s[8 * 3];
273 for(n = 0; n < 8; ++n) // loop over orders of auxiliary function
274 {
275
276 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
277 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]);
278
279 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
280 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]);
281
282 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
283 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]);
284
285 }
286
287
288
289 // Forming PRIM_INT__d_s_s_s[7 * 6];
290 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
291 {
292
293 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
294 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]);
295 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]);
296
297 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
298 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]);
299
300 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
301 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]);
302
303 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
304 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]);
305 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]);
306
307 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
308 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]);
309
310 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
311 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]);
312 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]);
313
314 }
315
316
317
318 // Forming PRIM_INT__f_s_s_s[6 * 10];
319 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
320 {
321
322 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
323 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]);
324 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]);
325
326 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
327 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]);
328
329 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
330 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]);
331
332 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
333 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]);
334
335 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
336 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]);
337
338 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
339 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]);
340
341 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
342 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]);
343 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]);
344
345 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
346 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]);
347
348 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
349 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]);
350
351 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
352 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]);
353 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]);
354
355 }
356
357
358 VRR_K_f_s_p_s(
359 PRIM_INT__f_s_p_s,
360 PRIM_INT__f_s_s_s,
361 PRIM_INT__d_s_s_s,
362 Q_PA,
363 aoq_PQ,
364 one_over_2pq,
365 2);
366
367
368
369 // Forming PRIM_INT__d_s_p_s[2 * 18];
370 for(n = 0; n < 2; ++n) // loop over orders of auxiliary function
371 {
372
373 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
374 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]);
375 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]);
376
377 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
378 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]);
379
380 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
381 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]);
382
383 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
384 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]);
385 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]);
386
387 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
388 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]);
389 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]);
390
391 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
392 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]);
393
394 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
395 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]);
396 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]);
397
398 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
399 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]);
400
401 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
402 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]);
403 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]);
404
405 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
406 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]);
407
408 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
409 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]);
410 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]);
411
412 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
413 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]);
414
415 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
416 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]);
417
418 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
419 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]);
420 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]);
421
422 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
423 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]);
424 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]);
425
426 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
427 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]);
428
429 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
430 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]);
431
432 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
433 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]);
434 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]);
435
436 }
437
438
439 VRR_K_f_s_d_s(
440 PRIM_INT__f_s_d_s,
441 PRIM_INT__f_s_p_s,
442 PRIM_INT__f_s_s_s,
443 PRIM_INT__d_s_p_s,
444 Q_PA,
445 a_over_q,
446 aoq_PQ,
447 one_over_2pq,
448 one_over_2q,
449 1);
450
451
452 VRR_I_g_s_s_s(
453 PRIM_INT__g_s_s_s,
454 PRIM_INT__f_s_s_s,
455 PRIM_INT__d_s_s_s,
456 P_PA,
457 a_over_p,
458 aop_PQ,
459 one_over_2p,
460 5);
461
462
463 VRR_K_g_s_p_s(
464 PRIM_INT__g_s_p_s,
465 PRIM_INT__g_s_s_s,
466 PRIM_INT__f_s_s_s,
467 Q_PA,
468 aoq_PQ,
469 one_over_2pq,
470 2);
471
472
473 ostei_general_vrr_K(4, 0, 2, 0, 1,
474 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
475 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);
476
477
478 VRR_I_h_s_s_s(
479 PRIM_INT__h_s_s_s,
480 PRIM_INT__g_s_s_s,
481 PRIM_INT__f_s_s_s,
482 P_PA,
483 a_over_p,
484 aop_PQ,
485 one_over_2p,
486 4);
487
488
489 ostei_general_vrr_K(5, 0, 1, 0, 2,
490 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
491 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
492
493
494 ostei_general_vrr_K(5, 0, 2, 0, 1,
495 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
496 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);
497
498
499 ostei_general_vrr1_I(6, 3,
500 one_over_2p, a_over_p, aop_PQ, P_PA,
501 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
502
503
504 ostei_general_vrr_K(6, 0, 1, 0, 2,
505 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
506 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
507
508
509 ostei_general_vrr_K(6, 0, 2, 0, 1,
510 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
511 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);
512
513
514
515
516 ////////////////////////////////////
517 // Accumulate contracted integrals
518 ////////////////////////////////////
519 if(lastoffset == 0)
520 {
521 contract_all(30, PRIM_INT__f_s_p_s, PRIM_PTR_INT__f_s_p_s);
522 contract_all(60, PRIM_INT__f_s_d_s, PRIM_PTR_INT__f_s_d_s);
523 contract_all(45, PRIM_INT__g_s_p_s, PRIM_PTR_INT__g_s_p_s);
524 contract_all(90, PRIM_INT__g_s_d_s, PRIM_PTR_INT__g_s_d_s);
525 contract_all(63, PRIM_INT__h_s_p_s, PRIM_PTR_INT__h_s_p_s);
526 contract_all(126, PRIM_INT__h_s_d_s, PRIM_PTR_INT__h_s_d_s);
527 contract_all(84, PRIM_INT__i_s_p_s, PRIM_PTR_INT__i_s_p_s);
528 contract_all(168, PRIM_INT__i_s_d_s, PRIM_PTR_INT__i_s_d_s);
529 }
530 else
531 {
532 contract(30, shelloffsets, PRIM_INT__f_s_p_s, PRIM_PTR_INT__f_s_p_s);
533 contract(60, shelloffsets, PRIM_INT__f_s_d_s, PRIM_PTR_INT__f_s_d_s);
534 contract(45, shelloffsets, PRIM_INT__g_s_p_s, PRIM_PTR_INT__g_s_p_s);
535 contract(90, shelloffsets, PRIM_INT__g_s_d_s, PRIM_PTR_INT__g_s_d_s);
536 contract(63, shelloffsets, PRIM_INT__h_s_p_s, PRIM_PTR_INT__h_s_p_s);
537 contract(126, shelloffsets, PRIM_INT__h_s_d_s, PRIM_PTR_INT__h_s_d_s);
538 contract(84, shelloffsets, PRIM_INT__i_s_p_s, PRIM_PTR_INT__i_s_p_s);
539 contract(168, shelloffsets, PRIM_INT__i_s_d_s, PRIM_PTR_INT__i_s_d_s);
540 PRIM_PTR_INT__f_s_p_s += lastoffset*30;
541 PRIM_PTR_INT__f_s_d_s += lastoffset*60;
542 PRIM_PTR_INT__g_s_p_s += lastoffset*45;
543 PRIM_PTR_INT__g_s_d_s += lastoffset*90;
544 PRIM_PTR_INT__h_s_p_s += lastoffset*63;
545 PRIM_PTR_INT__h_s_d_s += lastoffset*126;
546 PRIM_PTR_INT__i_s_p_s += lastoffset*84;
547 PRIM_PTR_INT__i_s_d_s += lastoffset*168;
548 }
549
550 } // close loop over j
551 } // close loop over i
552
553 //Advance to the next batch
554 jstart = SIMINT_SIMD_ROUND(jend);
555
556 //////////////////////////////////////////////
557 // Contracted integrals: Horizontal recurrance
558 //////////////////////////////////////////////
559
560
561 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
562
563
564 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
565 {
566 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
567
568 // set up HRR pointers
569 double const * restrict HRR_INT__f_s_p_s = INT__f_s_p_s + abcd * 30;
570 double const * restrict HRR_INT__f_s_d_s = INT__f_s_d_s + abcd * 60;
571 double const * restrict HRR_INT__g_s_p_s = INT__g_s_p_s + abcd * 45;
572 double const * restrict HRR_INT__g_s_d_s = INT__g_s_d_s + abcd * 90;
573 double const * restrict HRR_INT__h_s_p_s = INT__h_s_p_s + abcd * 63;
574 double const * restrict HRR_INT__h_s_d_s = INT__h_s_d_s + abcd * 126;
575 double const * restrict HRR_INT__i_s_p_s = INT__i_s_p_s + abcd * 84;
576 double const * restrict HRR_INT__i_s_d_s = INT__i_s_d_s + abcd * 168;
577 double * restrict HRR_INT__f_f_p_p = INT__f_f_p_p + real_abcd * 900;
578
579 // form INT__f_p_p_s
580 HRR_J_f_p(
581 HRR_INT__f_p_p_s,
582 HRR_INT__f_s_p_s,
583 HRR_INT__g_s_p_s,
584 hAB, 3);
585
586 // form INT__f_p_d_s
587 HRR_J_f_p(
588 HRR_INT__f_p_d_s,
589 HRR_INT__f_s_d_s,
590 HRR_INT__g_s_d_s,
591 hAB, 6);
592
593 // form INT__g_p_p_s
594 HRR_J_g_p(
595 HRR_INT__g_p_p_s,
596 HRR_INT__g_s_p_s,
597 HRR_INT__h_s_p_s,
598 hAB, 3);
599
600 // form INT__g_p_d_s
601 HRR_J_g_p(
602 HRR_INT__g_p_d_s,
603 HRR_INT__g_s_d_s,
604 HRR_INT__h_s_d_s,
605 hAB, 6);
606
607 // form INT__h_p_p_s
608 ostei_general_hrr_J(5, 1, 1, 0, hAB, HRR_INT__i_s_p_s, HRR_INT__h_s_p_s, HRR_INT__h_p_p_s);
609
610 // form INT__h_p_d_s
611 ostei_general_hrr_J(5, 1, 2, 0, hAB, HRR_INT__i_s_d_s, HRR_INT__h_s_d_s, HRR_INT__h_p_d_s);
612
613 // form INT__f_d_p_s
614 HRR_J_f_d(
615 HRR_INT__f_d_p_s,
616 HRR_INT__f_p_p_s,
617 HRR_INT__g_p_p_s,
618 hAB, 3);
619
620 // form INT__f_d_d_s
621 HRR_J_f_d(
622 HRR_INT__f_d_d_s,
623 HRR_INT__f_p_d_s,
624 HRR_INT__g_p_d_s,
625 hAB, 6);
626
627 // form INT__g_d_p_s
628 ostei_general_hrr_J(4, 2, 1, 0, hAB, HRR_INT__h_p_p_s, HRR_INT__g_p_p_s, HRR_INT__g_d_p_s);
629
630 // form INT__g_d_d_s
631 ostei_general_hrr_J(4, 2, 2, 0, hAB, HRR_INT__h_p_d_s, HRR_INT__g_p_d_s, HRR_INT__g_d_d_s);
632
633 // form INT__f_f_p_s
634 ostei_general_hrr_J(3, 3, 1, 0, hAB, HRR_INT__g_d_p_s, HRR_INT__f_d_p_s, HRR_INT__f_f_p_s);
635
636 // form INT__f_f_d_s
637 ostei_general_hrr_J(3, 3, 2, 0, hAB, HRR_INT__g_d_d_s, HRR_INT__f_d_d_s, HRR_INT__f_f_d_s);
638
639 // form INT__f_f_p_p
640 for(ibra = 0; ibra < 100; ++ibra)
641 {
642 HRR_INT__f_f_p_p[ibra * 9 + 0] = HRR_INT__f_f_d_s[ibra * 6 + 0] + ( hCD[0] * HRR_INT__f_f_p_s[ibra * 3 + 0] );
643
644 HRR_INT__f_f_p_p[ibra * 9 + 1] = HRR_INT__f_f_d_s[ibra * 6 + 1] + ( hCD[1] * HRR_INT__f_f_p_s[ibra * 3 + 0] );
645
646 HRR_INT__f_f_p_p[ibra * 9 + 2] = HRR_INT__f_f_d_s[ibra * 6 + 2] + ( hCD[2] * HRR_INT__f_f_p_s[ibra * 3 + 0] );
647
648 HRR_INT__f_f_p_p[ibra * 9 + 3] = HRR_INT__f_f_d_s[ibra * 6 + 1] + ( hCD[0] * HRR_INT__f_f_p_s[ibra * 3 + 1] );
649
650 HRR_INT__f_f_p_p[ibra * 9 + 4] = HRR_INT__f_f_d_s[ibra * 6 + 3] + ( hCD[1] * HRR_INT__f_f_p_s[ibra * 3 + 1] );
651
652 HRR_INT__f_f_p_p[ibra * 9 + 5] = HRR_INT__f_f_d_s[ibra * 6 + 4] + ( hCD[2] * HRR_INT__f_f_p_s[ibra * 3 + 1] );
653
654 HRR_INT__f_f_p_p[ibra * 9 + 6] = HRR_INT__f_f_d_s[ibra * 6 + 2] + ( hCD[0] * HRR_INT__f_f_p_s[ibra * 3 + 2] );
655
656 HRR_INT__f_f_p_p[ibra * 9 + 7] = HRR_INT__f_f_d_s[ibra * 6 + 4] + ( hCD[1] * HRR_INT__f_f_p_s[ibra * 3 + 2] );
657
658 HRR_INT__f_f_p_p[ibra * 9 + 8] = HRR_INT__f_f_d_s[ibra * 6 + 5] + ( hCD[2] * HRR_INT__f_f_p_s[ibra * 3 + 2] );
659
660 }
661
662
663 } // close HRR loop
664
665
666 } // close loop cdbatch
667
668 istart = iend;
669 } // close loop over ab
670
671 return P.nshell12_clip * Q.nshell12_clip;
672 }
673
674