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_s_s_f_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__s_s_f_d)8 int ostei_s_s_f_d(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__s_s_f_d)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__s_s_f_d);
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 ibra;
26
27 // partition workspace
28 double * const INT__s_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__s_s_g_s = work + (SIMINT_NSHELL_SIMD * 10);
30 double * const INT__s_s_h_s = work + (SIMINT_NSHELL_SIMD * 25);
31 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*46);
32 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
33 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 6;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 21;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 45;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 75;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_h_s = primwork + 105;
38 double * const hrrwork = (double *)(primwork + 126);
39 double * const HRR_INT__s_s_f_p = hrrwork + 0;
40 double * const HRR_INT__s_s_g_p = hrrwork + 30;
41
42
43 // Create constants
44 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
45 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
46 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
47 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
48 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
49
50
51 ////////////////////////////////////////
52 // Loop over shells and primitives
53 ////////////////////////////////////////
54
55 real_abcd = 0;
56 istart = 0;
57 for(ab = 0; ab < P.nshell12_clip; ++ab)
58 {
59 const int iend = istart + P.nprim12[ab];
60
61 cd = 0;
62 jstart = 0;
63
64 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
65 {
66 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
67 int jend = jstart;
68 for(i = 0; i < nshellbatch; i++)
69 jend += Q.nprim12[cd+i];
70
71 // Clear the beginning of the workspace (where we are accumulating integrals)
72 memset(work, 0, SIMINT_NSHELL_SIMD * 46 * sizeof(double));
73 abcd = 0;
74
75
76 for(i = istart; i < iend; ++i)
77 {
78 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
79
80 if(check_screen)
81 {
82 // Skip this whole thing if always insignificant
83 if((P.screen[i] * Q.screen_max) < screen_tol)
84 continue;
85 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
86 }
87
88 icd = 0;
89 iprimcd = 0;
90 nprim_icd = Q.nprim12[cd];
91 double * restrict PRIM_PTR_INT__s_s_f_s = INT__s_s_f_s + abcd * 10;
92 double * restrict PRIM_PTR_INT__s_s_g_s = INT__s_s_g_s + abcd * 15;
93 double * restrict PRIM_PTR_INT__s_s_h_s = INT__s_s_h_s + abcd * 21;
94
95
96
97 // Load these one per loop over i
98 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
99 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
100 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
101
102
103 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
104 {
105 // calculate the shell offsets
106 // these are the offset from the shell pointed to by cd
107 // for each element
108 int shelloffsets[SIMINT_SIMD_LEN] = {0};
109 int lastoffset = 0;
110 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
111
112 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
113 {
114 // Handle if the first element of the vector is a new shell
115 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
116 {
117 nprim_icd += Q.nprim12[cd + (++icd)];
118 PRIM_PTR_INT__s_s_f_s += 10;
119 PRIM_PTR_INT__s_s_g_s += 15;
120 PRIM_PTR_INT__s_s_h_s += 21;
121 }
122 iprimcd++;
123 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
124 {
125 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
126 {
127 shelloffsets[n] = shelloffsets[n-1] + 1;
128 lastoffset++;
129 nprim_icd += Q.nprim12[cd + (++icd)];
130 }
131 else
132 shelloffsets[n] = shelloffsets[n-1];
133 iprimcd++;
134 }
135 }
136 else
137 iprimcd += SIMINT_SIMD_LEN;
138
139 // Do we have to compute this vector (or has it been screened out)?
140 // (not_screened != 0 means we have to do this vector)
141 if(check_screen)
142 {
143 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
144 if(vmax < screen_tol)
145 {
146 PRIM_PTR_INT__s_s_f_s += lastoffset*10;
147 PRIM_PTR_INT__s_s_g_s += lastoffset*15;
148 PRIM_PTR_INT__s_s_h_s += lastoffset*21;
149 continue;
150 }
151 }
152
153 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
154 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
155 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
156 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
157
158
159 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
160 SIMINT_DBLTYPE PQ[3];
161 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
162 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
163 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
164 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
165 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
166 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
167
168 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
169 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
170 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
171 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
172 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
173 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
174 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
175
176 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
177 SIMINT_DBLTYPE aoq_PQ[3];
178 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
179 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
180 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
181 // Put a minus sign here so we don't have to in RR routines
182 a_over_q = SIMINT_NEG(a_over_q);
183
184
185 //////////////////////////////////////////////
186 // Fjt function section
187 // Maximum v value: 5
188 //////////////////////////////////////////////
189 // The parameter to the Fjt function
190 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
191
192
193 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
194
195
196 boys_F_split(PRIM_INT__s_s_s_s, F_x, 5);
197 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
198 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
199 for(n = 0; n <= 5; n++)
200 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
201
202 //////////////////////////////////////////////
203 // Primitive integrals: Vertical recurrance
204 //////////////////////////////////////////////
205
206 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
207 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
208 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
209 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
210
211
212
213 // Forming PRIM_INT__s_s_p_s[5 * 3];
214 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
215 {
216
217 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
218 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_p_s[n * 3 + 0]);
219
220 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
221 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_p_s[n * 3 + 1]);
222
223 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
224 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_p_s[n * 3 + 2]);
225
226 }
227
228
229
230 // Forming PRIM_INT__s_s_d_s[4 * 6];
231 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
232 {
233
234 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
235 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 0]);
236 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__s_s_d_s[n * 6 + 0]);
237
238 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
239 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 1]);
240
241 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
242 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__s_s_d_s[n * 6 + 3]);
243 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__s_s_d_s[n * 6 + 3]);
244
245 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
246 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__s_s_d_s[n * 6 + 5]);
247 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_s[n * 1 + 0]), PRIM_INT__s_s_d_s[n * 6 + 5]);
248
249 }
250
251
252
253 // Forming PRIM_INT__s_s_f_s[3 * 10];
254 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
255 {
256
257 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
258 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__s_s_f_s[n * 10 + 0]);
259 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_FMADD( vrr_const_2_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_p_s[n * 3 + 0]), PRIM_INT__s_s_f_s[n * 10 + 0]);
260
261 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
262 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__s_s_f_s[n * 10 + 1]);
263
264 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
265 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__s_s_f_s[n * 10 + 2]);
266
267 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
268 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__s_s_f_s[n * 10 + 3]);
269
270 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
271 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__s_s_f_s[n * 10 + 4]);
272
273 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
274 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 5]);
275
276 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
277 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__s_s_f_s[n * 10 + 6]);
278 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_FMADD( vrr_const_2_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__s_s_p_s[n * 3 + 1]), PRIM_INT__s_s_f_s[n * 10 + 6]);
279
280 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
281 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__s_s_f_s[n * 10 + 7]);
282
283 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
284 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 8]);
285
286 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
287 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 9]);
288 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_FMADD( vrr_const_2_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__s_s_p_s[n * 3 + 2]), PRIM_INT__s_s_f_s[n * 10 + 9]);
289
290 }
291
292
293 VRR_K_s_s_g_s(
294 PRIM_INT__s_s_g_s,
295 PRIM_INT__s_s_f_s,
296 PRIM_INT__s_s_d_s,
297 Q_PA,
298 a_over_q,
299 aoq_PQ,
300 one_over_2q,
301 2);
302
303
304 VRR_K_s_s_h_s(
305 PRIM_INT__s_s_h_s,
306 PRIM_INT__s_s_g_s,
307 PRIM_INT__s_s_f_s,
308 Q_PA,
309 a_over_q,
310 aoq_PQ,
311 one_over_2q,
312 1);
313
314
315
316
317 ////////////////////////////////////
318 // Accumulate contracted integrals
319 ////////////////////////////////////
320 if(lastoffset == 0)
321 {
322 contract_all(10, PRIM_INT__s_s_f_s, PRIM_PTR_INT__s_s_f_s);
323 contract_all(15, PRIM_INT__s_s_g_s, PRIM_PTR_INT__s_s_g_s);
324 contract_all(21, PRIM_INT__s_s_h_s, PRIM_PTR_INT__s_s_h_s);
325 }
326 else
327 {
328 contract(10, shelloffsets, PRIM_INT__s_s_f_s, PRIM_PTR_INT__s_s_f_s);
329 contract(15, shelloffsets, PRIM_INT__s_s_g_s, PRIM_PTR_INT__s_s_g_s);
330 contract(21, shelloffsets, PRIM_INT__s_s_h_s, PRIM_PTR_INT__s_s_h_s);
331 PRIM_PTR_INT__s_s_f_s += lastoffset*10;
332 PRIM_PTR_INT__s_s_g_s += lastoffset*15;
333 PRIM_PTR_INT__s_s_h_s += lastoffset*21;
334 }
335
336 } // close loop over j
337 } // close loop over i
338
339 //Advance to the next batch
340 jstart = SIMINT_SIMD_ROUND(jend);
341
342 //////////////////////////////////////////////
343 // Contracted integrals: Horizontal recurrance
344 //////////////////////////////////////////////
345
346
347
348
349 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
350 {
351 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
352
353 // set up HRR pointers
354 double const * restrict HRR_INT__s_s_f_s = INT__s_s_f_s + abcd * 10;
355 double const * restrict HRR_INT__s_s_g_s = INT__s_s_g_s + abcd * 15;
356 double const * restrict HRR_INT__s_s_h_s = INT__s_s_h_s + abcd * 21;
357 double * restrict HRR_INT__s_s_f_d = INT__s_s_f_d + real_abcd * 60;
358
359 // form INT__s_s_f_p
360 HRR_L_f_p(
361 HRR_INT__s_s_f_p,
362 HRR_INT__s_s_f_s,
363 HRR_INT__s_s_g_s,
364 hCD, 1);
365
366 // form INT__s_s_g_p
367 HRR_L_g_p(
368 HRR_INT__s_s_g_p,
369 HRR_INT__s_s_g_s,
370 HRR_INT__s_s_h_s,
371 hCD, 1);
372
373 // form INT__s_s_f_d
374 HRR_L_f_d(
375 HRR_INT__s_s_f_d,
376 HRR_INT__s_s_f_p,
377 HRR_INT__s_s_g_p,
378 hCD, 1);
379
380
381 } // close HRR loop
382
383
384 } // close loop cdbatch
385
386 istart = iend;
387 } // close loop over ab
388
389 return P.nshell12_clip * Q.nshell12_clip;
390 }
391
392