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_p_p_s_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__p_p_s_d)8 int ostei_p_p_s_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__p_p_s_d)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__p_p_s_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 iket;
26
27 // partition workspace
28 double * const INT__p_s_s_d = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__d_s_s_d = work + (SIMINT_NSHELL_SIMD * 18);
30 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*54);
31 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
32 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_p = primwork + 5;
33 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 11;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_p = primwork + 23;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_d = primwork + 41;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 59;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_p = primwork + 77;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_d = primwork + 113;
39 double * const hrrwork = (double *)(primwork + 149);
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 one_half = SIMINT_DBLSET1(0.5);
46
47
48 ////////////////////////////////////////
49 // Loop over shells and primitives
50 ////////////////////////////////////////
51
52 real_abcd = 0;
53 istart = 0;
54 for(ab = 0; ab < P.nshell12_clip; ++ab)
55 {
56 const int iend = istart + P.nprim12[ab];
57
58 cd = 0;
59 jstart = 0;
60
61 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
62 {
63 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
64 int jend = jstart;
65 for(i = 0; i < nshellbatch; i++)
66 jend += Q.nprim12[cd+i];
67
68 // Clear the beginning of the workspace (where we are accumulating integrals)
69 memset(work, 0, SIMINT_NSHELL_SIMD * 54 * sizeof(double));
70 abcd = 0;
71
72
73 for(i = istart; i < iend; ++i)
74 {
75 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
76
77 if(check_screen)
78 {
79 // Skip this whole thing if always insignificant
80 if((P.screen[i] * Q.screen_max) < screen_tol)
81 continue;
82 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
83 }
84
85 icd = 0;
86 iprimcd = 0;
87 nprim_icd = Q.nprim12[cd];
88 double * restrict PRIM_PTR_INT__p_s_s_d = INT__p_s_s_d + abcd * 18;
89 double * restrict PRIM_PTR_INT__d_s_s_d = INT__d_s_s_d + abcd * 36;
90
91
92
93 // Load these one per loop over i
94 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
95 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
96 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
97
98 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
99
100 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
101 {
102 // calculate the shell offsets
103 // these are the offset from the shell pointed to by cd
104 // for each element
105 int shelloffsets[SIMINT_SIMD_LEN] = {0};
106 int lastoffset = 0;
107 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
108
109 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
110 {
111 // Handle if the first element of the vector is a new shell
112 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
113 {
114 nprim_icd += Q.nprim12[cd + (++icd)];
115 PRIM_PTR_INT__p_s_s_d += 18;
116 PRIM_PTR_INT__d_s_s_d += 36;
117 }
118 iprimcd++;
119 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
120 {
121 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
122 {
123 shelloffsets[n] = shelloffsets[n-1] + 1;
124 lastoffset++;
125 nprim_icd += Q.nprim12[cd + (++icd)];
126 }
127 else
128 shelloffsets[n] = shelloffsets[n-1];
129 iprimcd++;
130 }
131 }
132 else
133 iprimcd += SIMINT_SIMD_LEN;
134
135 // Do we have to compute this vector (or has it been screened out)?
136 // (not_screened != 0 means we have to do this vector)
137 if(check_screen)
138 {
139 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
140 if(vmax < screen_tol)
141 {
142 PRIM_PTR_INT__p_s_s_d += lastoffset*18;
143 PRIM_PTR_INT__d_s_s_d += lastoffset*36;
144 continue;
145 }
146 }
147
148 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
149 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
150 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
151 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
152
153
154 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
155 SIMINT_DBLTYPE PQ[3];
156 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
157 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
158 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
159 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
160 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
161 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
162
163 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
164 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
165 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
166 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
167 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
168 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
169 const SIMINT_DBLTYPE Q_PB[3] = { SIMINT_DBLLOAD(Q.PB_x, j), SIMINT_DBLLOAD(Q.PB_y, j), SIMINT_DBLLOAD(Q.PB_z, j) };
170
171 // NOTE: Minus sign!
172 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
173 SIMINT_DBLTYPE aop_PQ[3];
174 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
175 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
176 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
177
178 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
179 SIMINT_DBLTYPE aoq_PQ[3];
180 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
181 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
182 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
183 // Put a minus sign here so we don't have to in RR routines
184 a_over_q = SIMINT_NEG(a_over_q);
185
186
187 //////////////////////////////////////////////
188 // Fjt function section
189 // Maximum v value: 4
190 //////////////////////////////////////////////
191 // The parameter to the Fjt function
192 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
193
194
195 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
196
197
198 boys_F_split(PRIM_INT__s_s_s_s, F_x, 4);
199 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
200 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
201 for(n = 0; n <= 4; n++)
202 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
203
204 //////////////////////////////////////////////
205 // Primitive integrals: Vertical recurrance
206 //////////////////////////////////////////////
207
208 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
209 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
210 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
211 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
212
213
214
215 // Forming PRIM_INT__p_s_s_s[4 * 3];
216 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
217 {
218
219 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
220 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]);
221
222 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
223 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]);
224
225 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
226 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]);
227
228 }
229
230
231
232 // Forming PRIM_INT__p_s_s_p[2 * 9];
233 for(n = 0; n < 2; ++n) // loop over orders of auxiliary function
234 {
235
236 PRIM_INT__p_s_s_p[n * 9 + 0] = SIMINT_MUL(Q_PB[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
237 PRIM_INT__p_s_s_p[n * 9 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_p[n * 9 + 0]);
238 PRIM_INT__p_s_s_p[n * 9 + 0] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_p[n * 9 + 0]);
239
240 PRIM_INT__p_s_s_p[n * 9 + 1] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
241 PRIM_INT__p_s_s_p[n * 9 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_p[n * 9 + 1]);
242
243 PRIM_INT__p_s_s_p[n * 9 + 2] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
244 PRIM_INT__p_s_s_p[n * 9 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_p[n * 9 + 2]);
245
246 PRIM_INT__p_s_s_p[n * 9 + 3] = SIMINT_MUL(Q_PB[0], PRIM_INT__p_s_s_s[n * 3 + 1]);
247 PRIM_INT__p_s_s_p[n * 9 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_p[n * 9 + 3]);
248
249 PRIM_INT__p_s_s_p[n * 9 + 4] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
250 PRIM_INT__p_s_s_p[n * 9 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_p[n * 9 + 4]);
251 PRIM_INT__p_s_s_p[n * 9 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_p[n * 9 + 4]);
252
253 PRIM_INT__p_s_s_p[n * 9 + 5] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
254 PRIM_INT__p_s_s_p[n * 9 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_p[n * 9 + 5]);
255
256 PRIM_INT__p_s_s_p[n * 9 + 6] = SIMINT_MUL(Q_PB[0], PRIM_INT__p_s_s_s[n * 3 + 2]);
257 PRIM_INT__p_s_s_p[n * 9 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_p[n * 9 + 6]);
258
259 PRIM_INT__p_s_s_p[n * 9 + 7] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_s[n * 3 + 2]);
260 PRIM_INT__p_s_s_p[n * 9 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_p[n * 9 + 7]);
261
262 PRIM_INT__p_s_s_p[n * 9 + 8] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
263 PRIM_INT__p_s_s_p[n * 9 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_p[n * 9 + 8]);
264 PRIM_INT__p_s_s_p[n * 9 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__p_s_s_p[n * 9 + 8]);
265
266 }
267
268
269
270 // Forming PRIM_INT__s_s_s_p[2 * 3];
271 for(n = 0; n < 2; ++n) // loop over orders of auxiliary function
272 {
273
274 PRIM_INT__s_s_s_p[n * 3 + 0] = SIMINT_MUL(Q_PB[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
275 PRIM_INT__s_s_s_p[n * 3 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_p[n * 3 + 0]);
276
277 PRIM_INT__s_s_s_p[n * 3 + 1] = SIMINT_MUL(Q_PB[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
278 PRIM_INT__s_s_s_p[n * 3 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_p[n * 3 + 1]);
279
280 PRIM_INT__s_s_s_p[n * 3 + 2] = SIMINT_MUL(Q_PB[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
281 PRIM_INT__s_s_s_p[n * 3 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_s_s[(n+1) * 1 + 0], PRIM_INT__s_s_s_p[n * 3 + 2]);
282
283 }
284
285
286
287 // Forming PRIM_INT__p_s_s_d[1 * 18];
288 for(n = 0; n < 1; ++n) // loop over orders of auxiliary function
289 {
290
291 PRIM_INT__p_s_s_d[n * 18 + 0] = SIMINT_MUL(Q_PB[0], PRIM_INT__p_s_s_p[n * 9 + 0]);
292 PRIM_INT__p_s_s_d[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_p[(n+1) * 9 + 0], PRIM_INT__p_s_s_d[n * 18 + 0]);
293 PRIM_INT__p_s_s_d[n * 18 + 0] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_s_d[n * 18 + 0]);
294 PRIM_INT__p_s_s_d[n * 18 + 0] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_p[(n+1) * 3 + 0], PRIM_INT__p_s_s_d[n * 18 + 0]);
295
296 PRIM_INT__p_s_s_d[n * 18 + 1] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_p[n * 9 + 0]);
297 PRIM_INT__p_s_s_d[n * 18 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_p[(n+1) * 9 + 0], PRIM_INT__p_s_s_d[n * 18 + 1]);
298
299 PRIM_INT__p_s_s_d[n * 18 + 2] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 0]);
300 PRIM_INT__p_s_s_d[n * 18 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 0], PRIM_INT__p_s_s_d[n * 18 + 2]);
301
302 PRIM_INT__p_s_s_d[n * 18 + 3] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_p[n * 9 + 1]);
303 PRIM_INT__p_s_s_d[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_p[(n+1) * 9 + 1], PRIM_INT__p_s_s_d[n * 18 + 3]);
304 PRIM_INT__p_s_s_d[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_s_d[n * 18 + 3]);
305
306 PRIM_INT__p_s_s_d[n * 18 + 4] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 1]);
307 PRIM_INT__p_s_s_d[n * 18 + 4] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 1], PRIM_INT__p_s_s_d[n * 18 + 4]);
308
309 PRIM_INT__p_s_s_d[n * 18 + 5] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 2]);
310 PRIM_INT__p_s_s_d[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 2], PRIM_INT__p_s_s_d[n * 18 + 5]);
311 PRIM_INT__p_s_s_d[n * 18 + 5] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__p_s_s_d[n * 18 + 5]);
312
313 PRIM_INT__p_s_s_d[n * 18 + 6] = SIMINT_MUL(Q_PB[0], PRIM_INT__p_s_s_p[n * 9 + 3]);
314 PRIM_INT__p_s_s_d[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_p[(n+1) * 9 + 3], PRIM_INT__p_s_s_d[n * 18 + 6]);
315 PRIM_INT__p_s_s_d[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_s_d[n * 18 + 6]);
316
317 PRIM_INT__p_s_s_d[n * 18 + 7] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_p[n * 9 + 3]);
318 PRIM_INT__p_s_s_d[n * 18 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_p[(n+1) * 9 + 3], PRIM_INT__p_s_s_d[n * 18 + 7]);
319 PRIM_INT__p_s_s_d[n * 18 + 7] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_p[(n+1) * 3 + 0], PRIM_INT__p_s_s_d[n * 18 + 7]);
320
321 PRIM_INT__p_s_s_d[n * 18 + 8] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 3]);
322 PRIM_INT__p_s_s_d[n * 18 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 3], PRIM_INT__p_s_s_d[n * 18 + 8]);
323
324 PRIM_INT__p_s_s_d[n * 18 + 9] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_p[n * 9 + 4]);
325 PRIM_INT__p_s_s_d[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_p[(n+1) * 9 + 4], PRIM_INT__p_s_s_d[n * 18 + 9]);
326 PRIM_INT__p_s_s_d[n * 18 + 9] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_s_d[n * 18 + 9]);
327 PRIM_INT__p_s_s_d[n * 18 + 9] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_p[(n+1) * 3 + 1], PRIM_INT__p_s_s_d[n * 18 + 9]);
328
329 PRIM_INT__p_s_s_d[n * 18 + 10] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 4]);
330 PRIM_INT__p_s_s_d[n * 18 + 10] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 4], PRIM_INT__p_s_s_d[n * 18 + 10]);
331
332 PRIM_INT__p_s_s_d[n * 18 + 11] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 5]);
333 PRIM_INT__p_s_s_d[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 5], PRIM_INT__p_s_s_d[n * 18 + 11]);
334 PRIM_INT__p_s_s_d[n * 18 + 11] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__p_s_s_d[n * 18 + 11]);
335
336 PRIM_INT__p_s_s_d[n * 18 + 12] = SIMINT_MUL(Q_PB[0], PRIM_INT__p_s_s_p[n * 9 + 6]);
337 PRIM_INT__p_s_s_d[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__p_s_s_p[(n+1) * 9 + 6], PRIM_INT__p_s_s_d[n * 18 + 12]);
338 PRIM_INT__p_s_s_d[n * 18 + 12] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_s_d[n * 18 + 12]);
339
340 PRIM_INT__p_s_s_d[n * 18 + 13] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_p[n * 9 + 6]);
341 PRIM_INT__p_s_s_d[n * 18 + 13] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_p[(n+1) * 9 + 6], PRIM_INT__p_s_s_d[n * 18 + 13]);
342
343 PRIM_INT__p_s_s_d[n * 18 + 14] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 6]);
344 PRIM_INT__p_s_s_d[n * 18 + 14] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 6], PRIM_INT__p_s_s_d[n * 18 + 14]);
345 PRIM_INT__p_s_s_d[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_p[(n+1) * 3 + 0], PRIM_INT__p_s_s_d[n * 18 + 14]);
346
347 PRIM_INT__p_s_s_d[n * 18 + 15] = SIMINT_MUL(Q_PB[1], PRIM_INT__p_s_s_p[n * 9 + 7]);
348 PRIM_INT__p_s_s_d[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__p_s_s_p[(n+1) * 9 + 7], PRIM_INT__p_s_s_d[n * 18 + 15]);
349 PRIM_INT__p_s_s_d[n * 18 + 15] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_s_d[n * 18 + 15]);
350
351 PRIM_INT__p_s_s_d[n * 18 + 16] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 7]);
352 PRIM_INT__p_s_s_d[n * 18 + 16] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 7], PRIM_INT__p_s_s_d[n * 18 + 16]);
353 PRIM_INT__p_s_s_d[n * 18 + 16] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_p[(n+1) * 3 + 1], PRIM_INT__p_s_s_d[n * 18 + 16]);
354
355 PRIM_INT__p_s_s_d[n * 18 + 17] = SIMINT_MUL(Q_PB[2], PRIM_INT__p_s_s_p[n * 9 + 8]);
356 PRIM_INT__p_s_s_d[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__p_s_s_p[(n+1) * 9 + 8], PRIM_INT__p_s_s_d[n * 18 + 17]);
357 PRIM_INT__p_s_s_d[n * 18 + 17] = SIMINT_FMADD( vrr_const_1_over_2q, SIMINT_FMADD(a_over_q, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__p_s_s_d[n * 18 + 17]);
358 PRIM_INT__p_s_s_d[n * 18 + 17] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_s_p[(n+1) * 3 + 2], PRIM_INT__p_s_s_d[n * 18 + 17]);
359
360 }
361
362
363
364 // Forming PRIM_INT__d_s_s_s[3 * 6];
365 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
366 {
367
368 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
369 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]);
370 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]);
371
372 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
373 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]);
374
375 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
376 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]);
377
378 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
379 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]);
380 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]);
381
382 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
383 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]);
384
385 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
386 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]);
387 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]);
388
389 }
390
391
392
393 // Forming PRIM_INT__d_s_s_p[2 * 18];
394 for(n = 0; n < 2; ++n) // loop over orders of auxiliary function
395 {
396
397 PRIM_INT__d_s_s_p[n * 18 + 0] = SIMINT_MUL(Q_PB[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
398 PRIM_INT__d_s_s_p[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_s_p[n * 18 + 0]);
399 PRIM_INT__d_s_s_p[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_p[n * 18 + 0]);
400
401 PRIM_INT__d_s_s_p[n * 18 + 1] = SIMINT_MUL(Q_PB[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
402 PRIM_INT__d_s_s_p[n * 18 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_s_p[n * 18 + 1]);
403
404 PRIM_INT__d_s_s_p[n * 18 + 2] = SIMINT_MUL(Q_PB[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
405 PRIM_INT__d_s_s_p[n * 18 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_s_p[n * 18 + 2]);
406
407 PRIM_INT__d_s_s_p[n * 18 + 3] = SIMINT_MUL(Q_PB[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
408 PRIM_INT__d_s_s_p[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_s_p[n * 18 + 3]);
409 PRIM_INT__d_s_s_p[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_p[n * 18 + 3]);
410
411 PRIM_INT__d_s_s_p[n * 18 + 4] = SIMINT_MUL(Q_PB[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
412 PRIM_INT__d_s_s_p[n * 18 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_s_p[n * 18 + 4]);
413 PRIM_INT__d_s_s_p[n * 18 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_p[n * 18 + 4]);
414
415 PRIM_INT__d_s_s_p[n * 18 + 5] = SIMINT_MUL(Q_PB[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
416 PRIM_INT__d_s_s_p[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_s_p[n * 18 + 5]);
417
418 PRIM_INT__d_s_s_p[n * 18 + 6] = SIMINT_MUL(Q_PB[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
419 PRIM_INT__d_s_s_p[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_s_p[n * 18 + 6]);
420 PRIM_INT__d_s_s_p[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_s_p[n * 18 + 6]);
421
422 PRIM_INT__d_s_s_p[n * 18 + 7] = SIMINT_MUL(Q_PB[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
423 PRIM_INT__d_s_s_p[n * 18 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_s_p[n * 18 + 7]);
424
425 PRIM_INT__d_s_s_p[n * 18 + 8] = SIMINT_MUL(Q_PB[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
426 PRIM_INT__d_s_s_p[n * 18 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_s_p[n * 18 + 8]);
427 PRIM_INT__d_s_s_p[n * 18 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_p[n * 18 + 8]);
428
429 PRIM_INT__d_s_s_p[n * 18 + 9] = SIMINT_MUL(Q_PB[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
430 PRIM_INT__d_s_s_p[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_s_p[n * 18 + 9]);
431
432 PRIM_INT__d_s_s_p[n * 18 + 10] = SIMINT_MUL(Q_PB[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
433 PRIM_INT__d_s_s_p[n * 18 + 10] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_s_p[n * 18 + 10]);
434 PRIM_INT__d_s_s_p[n * 18 + 10] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_p[n * 18 + 10]);
435
436 PRIM_INT__d_s_s_p[n * 18 + 11] = SIMINT_MUL(Q_PB[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
437 PRIM_INT__d_s_s_p[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_s_p[n * 18 + 11]);
438
439 PRIM_INT__d_s_s_p[n * 18 + 12] = SIMINT_MUL(Q_PB[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
440 PRIM_INT__d_s_s_p[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_s_p[n * 18 + 12]);
441
442 PRIM_INT__d_s_s_p[n * 18 + 13] = SIMINT_MUL(Q_PB[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
443 PRIM_INT__d_s_s_p[n * 18 + 13] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_s_p[n * 18 + 13]);
444 PRIM_INT__d_s_s_p[n * 18 + 13] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_s_p[n * 18 + 13]);
445
446 PRIM_INT__d_s_s_p[n * 18 + 14] = SIMINT_MUL(Q_PB[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
447 PRIM_INT__d_s_s_p[n * 18 + 14] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_s_p[n * 18 + 14]);
448 PRIM_INT__d_s_s_p[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_p[n * 18 + 14]);
449
450 PRIM_INT__d_s_s_p[n * 18 + 15] = SIMINT_MUL(Q_PB[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
451 PRIM_INT__d_s_s_p[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_s_p[n * 18 + 15]);
452
453 PRIM_INT__d_s_s_p[n * 18 + 16] = SIMINT_MUL(Q_PB[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
454 PRIM_INT__d_s_s_p[n * 18 + 16] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_s_p[n * 18 + 16]);
455
456 PRIM_INT__d_s_s_p[n * 18 + 17] = SIMINT_MUL(Q_PB[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
457 PRIM_INT__d_s_s_p[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_s_p[n * 18 + 17]);
458 PRIM_INT__d_s_s_p[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_s_p[n * 18 + 17]);
459
460 }
461
462
463 VRR_L_d_s_s_d(
464 PRIM_INT__d_s_s_d,
465 PRIM_INT__d_s_s_p,
466 PRIM_INT__d_s_s_s,
467 PRIM_INT__p_s_s_p,
468 Q_PB,
469 a_over_q,
470 aoq_PQ,
471 one_over_2pq,
472 one_over_2q,
473 1);
474
475
476
477
478 ////////////////////////////////////
479 // Accumulate contracted integrals
480 ////////////////////////////////////
481 if(lastoffset == 0)
482 {
483 contract_all(18, PRIM_INT__p_s_s_d, PRIM_PTR_INT__p_s_s_d);
484 contract_all(36, PRIM_INT__d_s_s_d, PRIM_PTR_INT__d_s_s_d);
485 }
486 else
487 {
488 contract(18, shelloffsets, PRIM_INT__p_s_s_d, PRIM_PTR_INT__p_s_s_d);
489 contract(36, shelloffsets, PRIM_INT__d_s_s_d, PRIM_PTR_INT__d_s_s_d);
490 PRIM_PTR_INT__p_s_s_d += lastoffset*18;
491 PRIM_PTR_INT__d_s_s_d += lastoffset*36;
492 }
493
494 } // close loop over j
495 } // close loop over i
496
497 //Advance to the next batch
498 jstart = SIMINT_SIMD_ROUND(jend);
499
500 //////////////////////////////////////////////
501 // Contracted integrals: Horizontal recurrance
502 //////////////////////////////////////////////
503
504
505 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
506
507
508 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
509 {
510
511 // set up HRR pointers
512 double const * restrict HRR_INT__p_s_s_d = INT__p_s_s_d + abcd * 18;
513 double const * restrict HRR_INT__d_s_s_d = INT__d_s_s_d + abcd * 36;
514 double * restrict HRR_INT__p_p_s_d = INT__p_p_s_d + real_abcd * 54;
515
516 // form INT__p_p_s_d
517 for(iket = 0; iket < 6; ++iket)
518 {
519 HRR_INT__p_p_s_d[0 * 6 + iket] = HRR_INT__d_s_s_d[0 * 6 + iket] + ( hAB[0] * HRR_INT__p_s_s_d[0 * 6 + iket] );
520
521 HRR_INT__p_p_s_d[1 * 6 + iket] = HRR_INT__d_s_s_d[1 * 6 + iket] + ( hAB[1] * HRR_INT__p_s_s_d[0 * 6 + iket] );
522
523 HRR_INT__p_p_s_d[2 * 6 + iket] = HRR_INT__d_s_s_d[2 * 6 + iket] + ( hAB[2] * HRR_INT__p_s_s_d[0 * 6 + iket] );
524
525 HRR_INT__p_p_s_d[3 * 6 + iket] = HRR_INT__d_s_s_d[1 * 6 + iket] + ( hAB[0] * HRR_INT__p_s_s_d[1 * 6 + iket] );
526
527 HRR_INT__p_p_s_d[4 * 6 + iket] = HRR_INT__d_s_s_d[3 * 6 + iket] + ( hAB[1] * HRR_INT__p_s_s_d[1 * 6 + iket] );
528
529 HRR_INT__p_p_s_d[5 * 6 + iket] = HRR_INT__d_s_s_d[4 * 6 + iket] + ( hAB[2] * HRR_INT__p_s_s_d[1 * 6 + iket] );
530
531 HRR_INT__p_p_s_d[6 * 6 + iket] = HRR_INT__d_s_s_d[2 * 6 + iket] + ( hAB[0] * HRR_INT__p_s_s_d[2 * 6 + iket] );
532
533 HRR_INT__p_p_s_d[7 * 6 + iket] = HRR_INT__d_s_s_d[4 * 6 + iket] + ( hAB[1] * HRR_INT__p_s_s_d[2 * 6 + iket] );
534
535 HRR_INT__p_p_s_d[8 * 6 + iket] = HRR_INT__d_s_s_d[5 * 6 + iket] + ( hAB[2] * HRR_INT__p_s_s_d[2 * 6 + iket] );
536
537 }
538
539
540
541 } // close HRR loop
542
543
544 } // close loop cdbatch
545
546 istart = iend;
547 } // close loop over ab
548
549 return P.nshell12_clip * Q.nshell12_clip;
550 }
551
552