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_d_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_d_s_s)8 int ostei_d_d_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_d_s_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__d_d_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__d_s_s_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__f_s_s_s = work + (SIMINT_NSHELL_SIMD * 6);
30 double * const INT__g_s_s_s = work + (SIMINT_NSHELL_SIMD * 16);
31 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*31);
32 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
33 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 5;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 17;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 35;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 55;
37 double * const hrrwork = (double *)(primwork + 70);
38 double * const HRR_INT__d_p_s_s = hrrwork + 0;
39 double * const HRR_INT__f_p_s_s = hrrwork + 18;
40
41
42 // Create constants
43 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
44 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
45 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
46 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
47
48
49 ////////////////////////////////////////
50 // Loop over shells and primitives
51 ////////////////////////////////////////
52
53 real_abcd = 0;
54 istart = 0;
55 for(ab = 0; ab < P.nshell12_clip; ++ab)
56 {
57 const int iend = istart + P.nprim12[ab];
58
59 cd = 0;
60 jstart = 0;
61
62 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
63 {
64 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
65 int jend = jstart;
66 for(i = 0; i < nshellbatch; i++)
67 jend += Q.nprim12[cd+i];
68
69 // Clear the beginning of the workspace (where we are accumulating integrals)
70 memset(work, 0, SIMINT_NSHELL_SIMD * 31 * sizeof(double));
71 abcd = 0;
72
73
74 for(i = istart; i < iend; ++i)
75 {
76 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
77
78 if(check_screen)
79 {
80 // Skip this whole thing if always insignificant
81 if((P.screen[i] * Q.screen_max) < screen_tol)
82 continue;
83 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
84 }
85
86 icd = 0;
87 iprimcd = 0;
88 nprim_icd = Q.nprim12[cd];
89 double * restrict PRIM_PTR_INT__d_s_s_s = INT__d_s_s_s + abcd * 6;
90 double * restrict PRIM_PTR_INT__f_s_s_s = INT__f_s_s_s + abcd * 10;
91 double * restrict PRIM_PTR_INT__g_s_s_s = INT__g_s_s_s + abcd * 15;
92
93
94
95 // Load these one per loop over i
96 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
97 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
98 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
99
100 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
101
102 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
103 {
104 // calculate the shell offsets
105 // these are the offset from the shell pointed to by cd
106 // for each element
107 int shelloffsets[SIMINT_SIMD_LEN] = {0};
108 int lastoffset = 0;
109 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
110
111 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
112 {
113 // Handle if the first element of the vector is a new shell
114 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
115 {
116 nprim_icd += Q.nprim12[cd + (++icd)];
117 PRIM_PTR_INT__d_s_s_s += 6;
118 PRIM_PTR_INT__f_s_s_s += 10;
119 PRIM_PTR_INT__g_s_s_s += 15;
120 }
121 iprimcd++;
122 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
123 {
124 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
125 {
126 shelloffsets[n] = shelloffsets[n-1] + 1;
127 lastoffset++;
128 nprim_icd += Q.nprim12[cd + (++icd)];
129 }
130 else
131 shelloffsets[n] = shelloffsets[n-1];
132 iprimcd++;
133 }
134 }
135 else
136 iprimcd += SIMINT_SIMD_LEN;
137
138 // Do we have to compute this vector (or has it been screened out)?
139 // (not_screened != 0 means we have to do this vector)
140 if(check_screen)
141 {
142 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
143 if(vmax < screen_tol)
144 {
145 PRIM_PTR_INT__d_s_s_s += lastoffset*6;
146 PRIM_PTR_INT__f_s_s_s += lastoffset*10;
147 PRIM_PTR_INT__g_s_s_s += lastoffset*15;
148 continue;
149 }
150 }
151
152 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
153 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
154 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
155 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
156
157
158 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
159 SIMINT_DBLTYPE PQ[3];
160 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
161 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
162 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
163 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
164 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
165 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
166
167 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
168 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
169 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
170 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
171 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
172 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
173
174 // NOTE: Minus sign!
175 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
176 SIMINT_DBLTYPE aop_PQ[3];
177 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
178 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
179 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
180
181
182 //////////////////////////////////////////////
183 // Fjt function section
184 // Maximum v value: 4
185 //////////////////////////////////////////////
186 // The parameter to the Fjt function
187 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
188
189
190 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
191
192
193 boys_F_split(PRIM_INT__s_s_s_s, F_x, 4);
194 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
195 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
196 for(n = 0; n <= 4; n++)
197 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
198
199 //////////////////////////////////////////////
200 // Primitive integrals: Vertical recurrance
201 //////////////////////////////////////////////
202
203 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
204 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
205 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
206
207
208
209 // Forming PRIM_INT__p_s_s_s[4 * 3];
210 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
211 {
212
213 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
214 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]);
215
216 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
217 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]);
218
219 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
220 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]);
221
222 }
223
224
225
226 // Forming PRIM_INT__d_s_s_s[3 * 6];
227 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
228 {
229
230 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
231 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]);
232 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]);
233
234 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
235 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]);
236
237 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
238 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]);
239
240 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
241 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]);
242 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]);
243
244 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
245 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]);
246
247 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
248 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]);
249 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]);
250
251 }
252
253
254
255 // Forming PRIM_INT__f_s_s_s[2 * 10];
256 for(n = 0; n < 2; ++n) // loop over orders of auxiliary function
257 {
258
259 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
260 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]);
261 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]);
262
263 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
264 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]);
265
266 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
267 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]);
268
269 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
270 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]);
271
272 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
273 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]);
274
275 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
276 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]);
277
278 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
279 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]);
280 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]);
281
282 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
283 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]);
284
285 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
286 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]);
287
288 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
289 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]);
290 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]);
291
292 }
293
294
295 VRR_I_g_s_s_s(
296 PRIM_INT__g_s_s_s,
297 PRIM_INT__f_s_s_s,
298 PRIM_INT__d_s_s_s,
299 P_PA,
300 a_over_p,
301 aop_PQ,
302 one_over_2p,
303 1);
304
305
306
307
308 ////////////////////////////////////
309 // Accumulate contracted integrals
310 ////////////////////////////////////
311 if(lastoffset == 0)
312 {
313 contract_all(6, PRIM_INT__d_s_s_s, PRIM_PTR_INT__d_s_s_s);
314 contract_all(10, PRIM_INT__f_s_s_s, PRIM_PTR_INT__f_s_s_s);
315 contract_all(15, PRIM_INT__g_s_s_s, PRIM_PTR_INT__g_s_s_s);
316 }
317 else
318 {
319 contract(6, shelloffsets, PRIM_INT__d_s_s_s, PRIM_PTR_INT__d_s_s_s);
320 contract(10, shelloffsets, PRIM_INT__f_s_s_s, PRIM_PTR_INT__f_s_s_s);
321 contract(15, shelloffsets, PRIM_INT__g_s_s_s, PRIM_PTR_INT__g_s_s_s);
322 PRIM_PTR_INT__d_s_s_s += lastoffset*6;
323 PRIM_PTR_INT__f_s_s_s += lastoffset*10;
324 PRIM_PTR_INT__g_s_s_s += lastoffset*15;
325 }
326
327 } // close loop over j
328 } // close loop over i
329
330 //Advance to the next batch
331 jstart = SIMINT_SIMD_ROUND(jend);
332
333 //////////////////////////////////////////////
334 // Contracted integrals: Horizontal recurrance
335 //////////////////////////////////////////////
336
337
338 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
339
340
341 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
342 {
343
344 // set up HRR pointers
345 double const * restrict HRR_INT__d_s_s_s = INT__d_s_s_s + abcd * 6;
346 double const * restrict HRR_INT__f_s_s_s = INT__f_s_s_s + abcd * 10;
347 double const * restrict HRR_INT__g_s_s_s = INT__g_s_s_s + abcd * 15;
348 double * restrict HRR_INT__d_d_s_s = INT__d_d_s_s + real_abcd * 36;
349
350 // form INT__d_p_s_s
351 for(iket = 0; iket < 1; ++iket)
352 {
353 HRR_INT__d_p_s_s[0 * 1 + iket] = HRR_INT__f_s_s_s[0 * 1 + iket] + ( hAB[0] * HRR_INT__d_s_s_s[0 * 1 + iket] );
354
355 HRR_INT__d_p_s_s[1 * 1 + iket] = HRR_INT__f_s_s_s[1 * 1 + iket] + ( hAB[1] * HRR_INT__d_s_s_s[0 * 1 + iket] );
356
357 HRR_INT__d_p_s_s[2 * 1 + iket] = HRR_INT__f_s_s_s[2 * 1 + iket] + ( hAB[2] * HRR_INT__d_s_s_s[0 * 1 + iket] );
358
359 HRR_INT__d_p_s_s[3 * 1 + iket] = HRR_INT__f_s_s_s[1 * 1 + iket] + ( hAB[0] * HRR_INT__d_s_s_s[1 * 1 + iket] );
360
361 HRR_INT__d_p_s_s[4 * 1 + iket] = HRR_INT__f_s_s_s[3 * 1 + iket] + ( hAB[1] * HRR_INT__d_s_s_s[1 * 1 + iket] );
362
363 HRR_INT__d_p_s_s[5 * 1 + iket] = HRR_INT__f_s_s_s[4 * 1 + iket] + ( hAB[2] * HRR_INT__d_s_s_s[1 * 1 + iket] );
364
365 HRR_INT__d_p_s_s[6 * 1 + iket] = HRR_INT__f_s_s_s[2 * 1 + iket] + ( hAB[0] * HRR_INT__d_s_s_s[2 * 1 + iket] );
366
367 HRR_INT__d_p_s_s[7 * 1 + iket] = HRR_INT__f_s_s_s[4 * 1 + iket] + ( hAB[1] * HRR_INT__d_s_s_s[2 * 1 + iket] );
368
369 HRR_INT__d_p_s_s[8 * 1 + iket] = HRR_INT__f_s_s_s[5 * 1 + iket] + ( hAB[2] * HRR_INT__d_s_s_s[2 * 1 + iket] );
370
371 HRR_INT__d_p_s_s[9 * 1 + iket] = HRR_INT__f_s_s_s[3 * 1 + iket] + ( hAB[0] * HRR_INT__d_s_s_s[3 * 1 + iket] );
372
373 HRR_INT__d_p_s_s[10 * 1 + iket] = HRR_INT__f_s_s_s[6 * 1 + iket] + ( hAB[1] * HRR_INT__d_s_s_s[3 * 1 + iket] );
374
375 HRR_INT__d_p_s_s[11 * 1 + iket] = HRR_INT__f_s_s_s[7 * 1 + iket] + ( hAB[2] * HRR_INT__d_s_s_s[3 * 1 + iket] );
376
377 HRR_INT__d_p_s_s[12 * 1 + iket] = HRR_INT__f_s_s_s[4 * 1 + iket] + ( hAB[0] * HRR_INT__d_s_s_s[4 * 1 + iket] );
378
379 HRR_INT__d_p_s_s[13 * 1 + iket] = HRR_INT__f_s_s_s[7 * 1 + iket] + ( hAB[1] * HRR_INT__d_s_s_s[4 * 1 + iket] );
380
381 HRR_INT__d_p_s_s[14 * 1 + iket] = HRR_INT__f_s_s_s[8 * 1 + iket] + ( hAB[2] * HRR_INT__d_s_s_s[4 * 1 + iket] );
382
383 HRR_INT__d_p_s_s[15 * 1 + iket] = HRR_INT__f_s_s_s[5 * 1 + iket] + ( hAB[0] * HRR_INT__d_s_s_s[5 * 1 + iket] );
384
385 HRR_INT__d_p_s_s[16 * 1 + iket] = HRR_INT__f_s_s_s[8 * 1 + iket] + ( hAB[1] * HRR_INT__d_s_s_s[5 * 1 + iket] );
386
387 HRR_INT__d_p_s_s[17 * 1 + iket] = HRR_INT__f_s_s_s[9 * 1 + iket] + ( hAB[2] * HRR_INT__d_s_s_s[5 * 1 + iket] );
388
389 }
390
391
392 // form INT__f_p_s_s
393 HRR_J_f_p(
394 HRR_INT__f_p_s_s,
395 HRR_INT__f_s_s_s,
396 HRR_INT__g_s_s_s,
397 hAB, 1);
398
399 // form INT__d_d_s_s
400 HRR_J_d_d(
401 HRR_INT__d_d_s_s,
402 HRR_INT__d_p_s_s,
403 HRR_INT__f_p_s_s,
404 hAB, 1);
405
406
407 } // close HRR loop
408
409
410 } // close loop cdbatch
411
412 istart = iend;
413 } // close loop over ab
414
415 return P.nshell12_clip * Q.nshell12_clip;
416 }
417
418