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_d_f_s_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__d_f_s_s)8 int ostei_d_f_s_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__d_f_s_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__d_f_s_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__s_f_s_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__s_g_s_s = work + (SIMINT_NSHELL_SIMD * 10);
30 double * const INT__s_h_s_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_p_s_s = primwork + 6;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__s_d_s_s = primwork + 21;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__s_f_s_s = primwork + 45;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__s_g_s_s = primwork + 75;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__s_h_s_s = primwork + 105;
38 double * const hrrwork = (double *)(primwork + 126);
39 double * const HRR_INT__p_f_s_s = hrrwork + 0;
40 double * const HRR_INT__p_g_s_s = 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_f_s_s = INT__s_f_s_s + abcd * 10;
92 double * restrict PRIM_PTR_INT__s_g_s_s = INT__s_g_s_s + abcd * 15;
93 double * restrict PRIM_PTR_INT__s_h_s_s = INT__s_h_s_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 const SIMINT_DBLTYPE P_PB[3] = { SIMINT_DBLSET1(P.PB_x[i]), SIMINT_DBLSET1(P.PB_y[i]), SIMINT_DBLSET1(P.PB_z[i]) };
103
104 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
105 {
106 // calculate the shell offsets
107 // these are the offset from the shell pointed to by cd
108 // for each element
109 int shelloffsets[SIMINT_SIMD_LEN] = {0};
110 int lastoffset = 0;
111 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
112
113 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
114 {
115 // Handle if the first element of the vector is a new shell
116 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
117 {
118 nprim_icd += Q.nprim12[cd + (++icd)];
119 PRIM_PTR_INT__s_f_s_s += 10;
120 PRIM_PTR_INT__s_g_s_s += 15;
121 PRIM_PTR_INT__s_h_s_s += 21;
122 }
123 iprimcd++;
124 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
125 {
126 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
127 {
128 shelloffsets[n] = shelloffsets[n-1] + 1;
129 lastoffset++;
130 nprim_icd += Q.nprim12[cd + (++icd)];
131 }
132 else
133 shelloffsets[n] = shelloffsets[n-1];
134 iprimcd++;
135 }
136 }
137 else
138 iprimcd += SIMINT_SIMD_LEN;
139
140 // Do we have to compute this vector (or has it been screened out)?
141 // (not_screened != 0 means we have to do this vector)
142 if(check_screen)
143 {
144 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
145 if(vmax < screen_tol)
146 {
147 PRIM_PTR_INT__s_f_s_s += lastoffset*10;
148 PRIM_PTR_INT__s_g_s_s += lastoffset*15;
149 PRIM_PTR_INT__s_h_s_s += lastoffset*21;
150 continue;
151 }
152 }
153
154 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
155 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
156 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
157 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
158
159
160 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
161 SIMINT_DBLTYPE PQ[3];
162 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
163 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
164 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
165 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
166 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
167 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
168
169 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
170 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
171 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
172 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
173 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
174 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
175
176 // NOTE: Minus sign!
177 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
178 SIMINT_DBLTYPE aop_PQ[3];
179 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
180 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
181 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
182
183
184 //////////////////////////////////////////////
185 // Fjt function section
186 // Maximum v value: 5
187 //////////////////////////////////////////////
188 // The parameter to the Fjt function
189 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
190
191
192 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
193
194
195 boys_F_split(PRIM_INT__s_s_s_s, F_x, 5);
196 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
197 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
198 for(n = 0; n <= 5; n++)
199 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
200
201 //////////////////////////////////////////////
202 // Primitive integrals: Vertical recurrance
203 //////////////////////////////////////////////
204
205 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
206 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
207 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
208 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
209
210
211
212 // Forming PRIM_INT__s_p_s_s[5 * 3];
213 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
214 {
215
216 PRIM_INT__s_p_s_s[n * 3 + 0] = SIMINT_MUL(P_PB[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
217 PRIM_INT__s_p_s_s[n * 3 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_p_s_s[n * 3 + 0]);
218
219 PRIM_INT__s_p_s_s[n * 3 + 1] = SIMINT_MUL(P_PB[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
220 PRIM_INT__s_p_s_s[n * 3 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_p_s_s[n * 3 + 1]);
221
222 PRIM_INT__s_p_s_s[n * 3 + 2] = SIMINT_MUL(P_PB[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
223 PRIM_INT__s_p_s_s[n * 3 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_p_s_s[n * 3 + 2]);
224
225 }
226
227
228
229 // Forming PRIM_INT__s_d_s_s[4 * 6];
230 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
231 {
232
233 PRIM_INT__s_d_s_s[n * 6 + 0] = SIMINT_MUL(P_PB[0], PRIM_INT__s_p_s_s[n * 3 + 0]);
234 PRIM_INT__s_d_s_s[n * 6 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_p_s_s[(n+1) * 3 + 0], PRIM_INT__s_d_s_s[n * 6 + 0]);
235 PRIM_INT__s_d_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__s_d_s_s[n * 6 + 0]);
236
237 PRIM_INT__s_d_s_s[n * 6 + 1] = SIMINT_MUL(P_PB[1], PRIM_INT__s_p_s_s[n * 3 + 0]);
238 PRIM_INT__s_d_s_s[n * 6 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_p_s_s[(n+1) * 3 + 0], PRIM_INT__s_d_s_s[n * 6 + 1]);
239
240 PRIM_INT__s_d_s_s[n * 6 + 3] = SIMINT_MUL(P_PB[1], PRIM_INT__s_p_s_s[n * 3 + 1]);
241 PRIM_INT__s_d_s_s[n * 6 + 3] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_p_s_s[(n+1) * 3 + 1], PRIM_INT__s_d_s_s[n * 6 + 3]);
242 PRIM_INT__s_d_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__s_d_s_s[n * 6 + 3]);
243
244 PRIM_INT__s_d_s_s[n * 6 + 5] = SIMINT_MUL(P_PB[2], PRIM_INT__s_p_s_s[n * 3 + 2]);
245 PRIM_INT__s_d_s_s[n * 6 + 5] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_p_s_s[(n+1) * 3 + 2], PRIM_INT__s_d_s_s[n * 6 + 5]);
246 PRIM_INT__s_d_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__s_d_s_s[n * 6 + 5]);
247
248 }
249
250
251
252 // Forming PRIM_INT__s_f_s_s[3 * 10];
253 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
254 {
255
256 PRIM_INT__s_f_s_s[n * 10 + 0] = SIMINT_MUL(P_PB[0], PRIM_INT__s_d_s_s[n * 6 + 0]);
257 PRIM_INT__s_f_s_s[n * 10 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_d_s_s[(n+1) * 6 + 0], PRIM_INT__s_f_s_s[n * 10 + 0]);
258 PRIM_INT__s_f_s_s[n * 10 + 0] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_p_s_s[(n+1) * 3 + 0], PRIM_INT__s_p_s_s[n * 3 + 0]), PRIM_INT__s_f_s_s[n * 10 + 0]);
259
260 PRIM_INT__s_f_s_s[n * 10 + 1] = SIMINT_MUL(P_PB[1], PRIM_INT__s_d_s_s[n * 6 + 0]);
261 PRIM_INT__s_f_s_s[n * 10 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_d_s_s[(n+1) * 6 + 0], PRIM_INT__s_f_s_s[n * 10 + 1]);
262
263 PRIM_INT__s_f_s_s[n * 10 + 2] = SIMINT_MUL(P_PB[2], PRIM_INT__s_d_s_s[n * 6 + 0]);
264 PRIM_INT__s_f_s_s[n * 10 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_d_s_s[(n+1) * 6 + 0], PRIM_INT__s_f_s_s[n * 10 + 2]);
265
266 PRIM_INT__s_f_s_s[n * 10 + 3] = SIMINT_MUL(P_PB[0], PRIM_INT__s_d_s_s[n * 6 + 3]);
267 PRIM_INT__s_f_s_s[n * 10 + 3] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_d_s_s[(n+1) * 6 + 3], PRIM_INT__s_f_s_s[n * 10 + 3]);
268
269 PRIM_INT__s_f_s_s[n * 10 + 4] = SIMINT_MUL(P_PB[2], PRIM_INT__s_d_s_s[n * 6 + 1]);
270 PRIM_INT__s_f_s_s[n * 10 + 4] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_d_s_s[(n+1) * 6 + 1], PRIM_INT__s_f_s_s[n * 10 + 4]);
271
272 PRIM_INT__s_f_s_s[n * 10 + 5] = SIMINT_MUL(P_PB[0], PRIM_INT__s_d_s_s[n * 6 + 5]);
273 PRIM_INT__s_f_s_s[n * 10 + 5] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_d_s_s[(n+1) * 6 + 5], PRIM_INT__s_f_s_s[n * 10 + 5]);
274
275 PRIM_INT__s_f_s_s[n * 10 + 6] = SIMINT_MUL(P_PB[1], PRIM_INT__s_d_s_s[n * 6 + 3]);
276 PRIM_INT__s_f_s_s[n * 10 + 6] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_d_s_s[(n+1) * 6 + 3], PRIM_INT__s_f_s_s[n * 10 + 6]);
277 PRIM_INT__s_f_s_s[n * 10 + 6] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_p_s_s[(n+1) * 3 + 1], PRIM_INT__s_p_s_s[n * 3 + 1]), PRIM_INT__s_f_s_s[n * 10 + 6]);
278
279 PRIM_INT__s_f_s_s[n * 10 + 7] = SIMINT_MUL(P_PB[2], PRIM_INT__s_d_s_s[n * 6 + 3]);
280 PRIM_INT__s_f_s_s[n * 10 + 7] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_d_s_s[(n+1) * 6 + 3], PRIM_INT__s_f_s_s[n * 10 + 7]);
281
282 PRIM_INT__s_f_s_s[n * 10 + 8] = SIMINT_MUL(P_PB[1], PRIM_INT__s_d_s_s[n * 6 + 5]);
283 PRIM_INT__s_f_s_s[n * 10 + 8] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_d_s_s[(n+1) * 6 + 5], PRIM_INT__s_f_s_s[n * 10 + 8]);
284
285 PRIM_INT__s_f_s_s[n * 10 + 9] = SIMINT_MUL(P_PB[2], PRIM_INT__s_d_s_s[n * 6 + 5]);
286 PRIM_INT__s_f_s_s[n * 10 + 9] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_d_s_s[(n+1) * 6 + 5], PRIM_INT__s_f_s_s[n * 10 + 9]);
287 PRIM_INT__s_f_s_s[n * 10 + 9] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__s_p_s_s[(n+1) * 3 + 2], PRIM_INT__s_p_s_s[n * 3 + 2]), PRIM_INT__s_f_s_s[n * 10 + 9]);
288
289 }
290
291
292 VRR_J_s_g_s_s(
293 PRIM_INT__s_g_s_s,
294 PRIM_INT__s_f_s_s,
295 PRIM_INT__s_d_s_s,
296 P_PB,
297 a_over_p,
298 aop_PQ,
299 one_over_2p,
300 2);
301
302
303 VRR_J_s_h_s_s(
304 PRIM_INT__s_h_s_s,
305 PRIM_INT__s_g_s_s,
306 PRIM_INT__s_f_s_s,
307 P_PB,
308 a_over_p,
309 aop_PQ,
310 one_over_2p,
311 1);
312
313
314
315
316 ////////////////////////////////////
317 // Accumulate contracted integrals
318 ////////////////////////////////////
319 if(lastoffset == 0)
320 {
321 contract_all(10, PRIM_INT__s_f_s_s, PRIM_PTR_INT__s_f_s_s);
322 contract_all(15, PRIM_INT__s_g_s_s, PRIM_PTR_INT__s_g_s_s);
323 contract_all(21, PRIM_INT__s_h_s_s, PRIM_PTR_INT__s_h_s_s);
324 }
325 else
326 {
327 contract(10, shelloffsets, PRIM_INT__s_f_s_s, PRIM_PTR_INT__s_f_s_s);
328 contract(15, shelloffsets, PRIM_INT__s_g_s_s, PRIM_PTR_INT__s_g_s_s);
329 contract(21, shelloffsets, PRIM_INT__s_h_s_s, PRIM_PTR_INT__s_h_s_s);
330 PRIM_PTR_INT__s_f_s_s += lastoffset*10;
331 PRIM_PTR_INT__s_g_s_s += lastoffset*15;
332 PRIM_PTR_INT__s_h_s_s += lastoffset*21;
333 }
334
335 } // close loop over j
336 } // close loop over i
337
338 //Advance to the next batch
339 jstart = SIMINT_SIMD_ROUND(jend);
340
341 //////////////////////////////////////////////
342 // Contracted integrals: Horizontal recurrance
343 //////////////////////////////////////////////
344
345
346 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
347
348
349 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
350 {
351
352 // set up HRR pointers
353 double const * restrict HRR_INT__s_f_s_s = INT__s_f_s_s + abcd * 10;
354 double const * restrict HRR_INT__s_g_s_s = INT__s_g_s_s + abcd * 15;
355 double const * restrict HRR_INT__s_h_s_s = INT__s_h_s_s + abcd * 21;
356 double * restrict HRR_INT__d_f_s_s = INT__d_f_s_s + real_abcd * 60;
357
358 // form INT__p_f_s_s
359 HRR_I_p_f(
360 HRR_INT__p_f_s_s,
361 HRR_INT__s_f_s_s,
362 HRR_INT__s_g_s_s,
363 hAB, 1);
364
365 // form INT__p_g_s_s
366 HRR_I_p_g(
367 HRR_INT__p_g_s_s,
368 HRR_INT__s_g_s_s,
369 HRR_INT__s_h_s_s,
370 hAB, 1);
371
372 // form INT__d_f_s_s
373 HRR_I_d_f(
374 HRR_INT__d_f_s_s,
375 HRR_INT__p_f_s_s,
376 HRR_INT__p_g_s_s,
377 hAB, 1);
378
379
380 } // close HRR loop
381
382
383 } // close loop cdbatch
384
385 istart = iend;
386 } // close loop over ab
387
388 return P.nshell12_clip * Q.nshell12_clip;
389 }
390
391