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_h_h(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_h_h)8 int ostei_p_p_h_h(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_h_h)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__p_p_h_h);
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__p_s_h_s = work + (SIMINT_NSHELL_SIMD * 0);
30 double * const INT__p_s_i_s = work + (SIMINT_NSHELL_SIMD * 63);
31 double * const INT__p_s_k_s = work + (SIMINT_NSHELL_SIMD * 147);
32 double * const INT__p_s_l_s = work + (SIMINT_NSHELL_SIMD * 255);
33 double * const INT__p_s_m_s = work + (SIMINT_NSHELL_SIMD * 390);
34 double * const INT__p_s_n_s = work + (SIMINT_NSHELL_SIMD * 555);
35 double * const INT__d_s_h_s = work + (SIMINT_NSHELL_SIMD * 753);
36 double * const INT__d_s_i_s = work + (SIMINT_NSHELL_SIMD * 879);
37 double * const INT__d_s_k_s = work + (SIMINT_NSHELL_SIMD * 1047);
38 double * const INT__d_s_l_s = work + (SIMINT_NSHELL_SIMD * 1263);
39 double * const INT__d_s_m_s = work + (SIMINT_NSHELL_SIMD * 1533);
40 double * const INT__d_s_n_s = work + (SIMINT_NSHELL_SIMD * 1863);
41 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*2259);
42 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 13;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 49;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 115;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 215;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_h_s = primwork + 350;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_i_s = primwork + 518;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_k_s = primwork + 714;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_l_s = primwork + 930;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_m_s = primwork + 1155;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_n_s = primwork + 1375;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_g_s = primwork + 1573;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_h_s = primwork + 1663;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_i_s = primwork + 1789;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_k_s = primwork + 1957;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_l_s = primwork + 2173;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_m_s = primwork + 2443;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_n_s = primwork + 2773;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_h_s = primwork + 3169;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_i_s = primwork + 3295;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_k_s = primwork + 3463;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_l_s = primwork + 3679;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_m_s = primwork + 3949;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_n_s = primwork + 4279;
66 double * const hrrwork = (double *)(primwork + 4675);
67 double * const HRR_INT__p_p_h_s = hrrwork + 0;
68 double * const HRR_INT__p_p_h_p = hrrwork + 189;
69 double * const HRR_INT__p_p_h_d = hrrwork + 756;
70 double * const HRR_INT__p_p_h_f = hrrwork + 1890;
71 double * const HRR_INT__p_p_h_g = hrrwork + 3780;
72 double * const HRR_INT__p_p_i_s = hrrwork + 6615;
73 double * const HRR_INT__p_p_i_p = hrrwork + 6867;
74 double * const HRR_INT__p_p_i_d = hrrwork + 7623;
75 double * const HRR_INT__p_p_i_f = hrrwork + 9135;
76 double * const HRR_INT__p_p_i_g = hrrwork + 11655;
77 double * const HRR_INT__p_p_k_s = hrrwork + 15435;
78 double * const HRR_INT__p_p_k_p = hrrwork + 15759;
79 double * const HRR_INT__p_p_k_d = hrrwork + 16731;
80 double * const HRR_INT__p_p_k_f = hrrwork + 18675;
81 double * const HRR_INT__p_p_l_s = hrrwork + 21915;
82 double * const HRR_INT__p_p_l_p = hrrwork + 22320;
83 double * const HRR_INT__p_p_l_d = hrrwork + 23535;
84 double * const HRR_INT__p_p_m_s = hrrwork + 25965;
85 double * const HRR_INT__p_p_m_p = hrrwork + 26460;
86 double * const HRR_INT__p_p_n_s = hrrwork + 27945;
87
88
89 // Create constants
90 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
91 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
92 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
93 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
94 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
95 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
96 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
97 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
98 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
99 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
100 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
101
102
103 ////////////////////////////////////////
104 // Loop over shells and primitives
105 ////////////////////////////////////////
106
107 real_abcd = 0;
108 istart = 0;
109 for(ab = 0; ab < P.nshell12_clip; ++ab)
110 {
111 const int iend = istart + P.nprim12[ab];
112
113 cd = 0;
114 jstart = 0;
115
116 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
117 {
118 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
119 int jend = jstart;
120 for(i = 0; i < nshellbatch; i++)
121 jend += Q.nprim12[cd+i];
122
123 // Clear the beginning of the workspace (where we are accumulating integrals)
124 memset(work, 0, SIMINT_NSHELL_SIMD * 2259 * sizeof(double));
125 abcd = 0;
126
127
128 for(i = istart; i < iend; ++i)
129 {
130 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
131
132 if(check_screen)
133 {
134 // Skip this whole thing if always insignificant
135 if((P.screen[i] * Q.screen_max) < screen_tol)
136 continue;
137 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
138 }
139
140 icd = 0;
141 iprimcd = 0;
142 nprim_icd = Q.nprim12[cd];
143 double * restrict PRIM_PTR_INT__p_s_h_s = INT__p_s_h_s + abcd * 63;
144 double * restrict PRIM_PTR_INT__p_s_i_s = INT__p_s_i_s + abcd * 84;
145 double * restrict PRIM_PTR_INT__p_s_k_s = INT__p_s_k_s + abcd * 108;
146 double * restrict PRIM_PTR_INT__p_s_l_s = INT__p_s_l_s + abcd * 135;
147 double * restrict PRIM_PTR_INT__p_s_m_s = INT__p_s_m_s + abcd * 165;
148 double * restrict PRIM_PTR_INT__p_s_n_s = INT__p_s_n_s + abcd * 198;
149 double * restrict PRIM_PTR_INT__d_s_h_s = INT__d_s_h_s + abcd * 126;
150 double * restrict PRIM_PTR_INT__d_s_i_s = INT__d_s_i_s + abcd * 168;
151 double * restrict PRIM_PTR_INT__d_s_k_s = INT__d_s_k_s + abcd * 216;
152 double * restrict PRIM_PTR_INT__d_s_l_s = INT__d_s_l_s + abcd * 270;
153 double * restrict PRIM_PTR_INT__d_s_m_s = INT__d_s_m_s + abcd * 330;
154 double * restrict PRIM_PTR_INT__d_s_n_s = INT__d_s_n_s + abcd * 396;
155
156
157
158 // Load these one per loop over i
159 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
160 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
161 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
162
163 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
164
165 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
166 {
167 // calculate the shell offsets
168 // these are the offset from the shell pointed to by cd
169 // for each element
170 int shelloffsets[SIMINT_SIMD_LEN] = {0};
171 int lastoffset = 0;
172 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
173
174 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
175 {
176 // Handle if the first element of the vector is a new shell
177 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
178 {
179 nprim_icd += Q.nprim12[cd + (++icd)];
180 PRIM_PTR_INT__p_s_h_s += 63;
181 PRIM_PTR_INT__p_s_i_s += 84;
182 PRIM_PTR_INT__p_s_k_s += 108;
183 PRIM_PTR_INT__p_s_l_s += 135;
184 PRIM_PTR_INT__p_s_m_s += 165;
185 PRIM_PTR_INT__p_s_n_s += 198;
186 PRIM_PTR_INT__d_s_h_s += 126;
187 PRIM_PTR_INT__d_s_i_s += 168;
188 PRIM_PTR_INT__d_s_k_s += 216;
189 PRIM_PTR_INT__d_s_l_s += 270;
190 PRIM_PTR_INT__d_s_m_s += 330;
191 PRIM_PTR_INT__d_s_n_s += 396;
192 }
193 iprimcd++;
194 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
195 {
196 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
197 {
198 shelloffsets[n] = shelloffsets[n-1] + 1;
199 lastoffset++;
200 nprim_icd += Q.nprim12[cd + (++icd)];
201 }
202 else
203 shelloffsets[n] = shelloffsets[n-1];
204 iprimcd++;
205 }
206 }
207 else
208 iprimcd += SIMINT_SIMD_LEN;
209
210 // Do we have to compute this vector (or has it been screened out)?
211 // (not_screened != 0 means we have to do this vector)
212 if(check_screen)
213 {
214 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
215 if(vmax < screen_tol)
216 {
217 PRIM_PTR_INT__p_s_h_s += lastoffset*63;
218 PRIM_PTR_INT__p_s_i_s += lastoffset*84;
219 PRIM_PTR_INT__p_s_k_s += lastoffset*108;
220 PRIM_PTR_INT__p_s_l_s += lastoffset*135;
221 PRIM_PTR_INT__p_s_m_s += lastoffset*165;
222 PRIM_PTR_INT__p_s_n_s += lastoffset*198;
223 PRIM_PTR_INT__d_s_h_s += lastoffset*126;
224 PRIM_PTR_INT__d_s_i_s += lastoffset*168;
225 PRIM_PTR_INT__d_s_k_s += lastoffset*216;
226 PRIM_PTR_INT__d_s_l_s += lastoffset*270;
227 PRIM_PTR_INT__d_s_m_s += lastoffset*330;
228 PRIM_PTR_INT__d_s_n_s += lastoffset*396;
229 continue;
230 }
231 }
232
233 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
234 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
235 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
236 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
237
238
239 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
240 SIMINT_DBLTYPE PQ[3];
241 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
242 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
243 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
244 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
245 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
246 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
247
248 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
249 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
250 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
251 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
252 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
253 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
254 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
255
256 // NOTE: Minus sign!
257 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
258 SIMINT_DBLTYPE aop_PQ[3];
259 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
260 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
261 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
262
263 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
264 SIMINT_DBLTYPE aoq_PQ[3];
265 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
266 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
267 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
268 // Put a minus sign here so we don't have to in RR routines
269 a_over_q = SIMINT_NEG(a_over_q);
270
271
272 //////////////////////////////////////////////
273 // Fjt function section
274 // Maximum v value: 12
275 //////////////////////////////////////////////
276 // The parameter to the Fjt function
277 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
278
279
280 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
281
282
283 boys_F_split(PRIM_INT__s_s_s_s, F_x, 12);
284 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
285 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
286 for(n = 0; n <= 12; n++)
287 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
288
289 //////////////////////////////////////////////
290 // Primitive integrals: Vertical recurrance
291 //////////////////////////////////////////////
292
293 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
294 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
295 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
296 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
297 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
298 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
299 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
300 const SIMINT_DBLTYPE vrr_const_7_over_2q = SIMINT_MUL(const_7, one_over_2q);
301 const SIMINT_DBLTYPE vrr_const_8_over_2q = SIMINT_MUL(const_8, one_over_2q);
302 const SIMINT_DBLTYPE vrr_const_9_over_2q = SIMINT_MUL(const_9, one_over_2q);
303 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
304 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
305 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
306 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
307 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
308 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
309 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
310 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
311 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
312 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
313
314
315
316 // Forming PRIM_INT__s_s_p_s[12 * 3];
317 for(n = 0; n < 12; ++n) // loop over orders of auxiliary function
318 {
319
320 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
321 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]);
322
323 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
324 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]);
325
326 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
327 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]);
328
329 }
330
331
332
333 // Forming PRIM_INT__s_s_d_s[11 * 6];
334 for(n = 0; n < 11; ++n) // loop over orders of auxiliary function
335 {
336
337 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
338 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]);
339 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]);
340
341 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
342 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]);
343
344 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
345 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]);
346 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]);
347
348 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
349 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]);
350 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]);
351
352 }
353
354
355
356 // Forming PRIM_INT__s_s_f_s[10 * 10];
357 for(n = 0; n < 10; ++n) // loop over orders of auxiliary function
358 {
359
360 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
361 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]);
362 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]);
363
364 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
365 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]);
366
367 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
368 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]);
369
370 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
371 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]);
372
373 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
374 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]);
375
376 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
377 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]);
378
379 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
380 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]);
381 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]);
382
383 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
384 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]);
385
386 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
387 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]);
388
389 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
390 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]);
391 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]);
392
393 }
394
395
396 VRR_K_s_s_g_s(
397 PRIM_INT__s_s_g_s,
398 PRIM_INT__s_s_f_s,
399 PRIM_INT__s_s_d_s,
400 Q_PA,
401 a_over_q,
402 aoq_PQ,
403 one_over_2q,
404 9);
405
406
407 VRR_K_s_s_h_s(
408 PRIM_INT__s_s_h_s,
409 PRIM_INT__s_s_g_s,
410 PRIM_INT__s_s_f_s,
411 Q_PA,
412 a_over_q,
413 aoq_PQ,
414 one_over_2q,
415 8);
416
417
418 ostei_general_vrr_I(1, 0, 5, 0, 2,
419 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
420 PRIM_INT__s_s_h_s, NULL, NULL, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_h_s);
421
422
423 ostei_general_vrr1_K(6, 7,
424 one_over_2q, a_over_q, aoq_PQ, Q_PA,
425 PRIM_INT__s_s_h_s, PRIM_INT__s_s_g_s, PRIM_INT__s_s_i_s);
426
427
428 ostei_general_vrr_I(1, 0, 6, 0, 2,
429 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
430 PRIM_INT__s_s_i_s, NULL, NULL, PRIM_INT__s_s_h_s, NULL, PRIM_INT__p_s_i_s);
431
432
433 VRR_I_p_s_g_s(
434 PRIM_INT__p_s_g_s,
435 PRIM_INT__s_s_g_s,
436 PRIM_INT__s_s_f_s,
437 P_PA,
438 aop_PQ,
439 one_over_2pq,
440 2);
441
442
443 ostei_general_vrr_I(2, 0, 5, 0, 1,
444 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
445 PRIM_INT__p_s_h_s, PRIM_INT__s_s_h_s, NULL, PRIM_INT__p_s_g_s, NULL, PRIM_INT__d_s_h_s);
446
447
448 ostei_general_vrr1_K(7, 6,
449 one_over_2q, a_over_q, aoq_PQ, Q_PA,
450 PRIM_INT__s_s_i_s, PRIM_INT__s_s_h_s, PRIM_INT__s_s_k_s);
451
452
453 ostei_general_vrr_I(1, 0, 7, 0, 2,
454 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
455 PRIM_INT__s_s_k_s, NULL, NULL, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_k_s);
456
457
458 ostei_general_vrr_I(2, 0, 6, 0, 1,
459 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
460 PRIM_INT__p_s_i_s, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_h_s, NULL, PRIM_INT__d_s_i_s);
461
462
463 ostei_general_vrr1_K(8, 5,
464 one_over_2q, a_over_q, aoq_PQ, Q_PA,
465 PRIM_INT__s_s_k_s, PRIM_INT__s_s_i_s, PRIM_INT__s_s_l_s);
466
467
468 ostei_general_vrr_I(1, 0, 8, 0, 2,
469 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
470 PRIM_INT__s_s_l_s, NULL, NULL, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_l_s);
471
472
473 ostei_general_vrr_I(2, 0, 7, 0, 1,
474 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
475 PRIM_INT__p_s_k_s, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_i_s, NULL, PRIM_INT__d_s_k_s);
476
477
478 ostei_general_vrr1_K(9, 4,
479 one_over_2q, a_over_q, aoq_PQ, Q_PA,
480 PRIM_INT__s_s_l_s, PRIM_INT__s_s_k_s, PRIM_INT__s_s_m_s);
481
482
483 ostei_general_vrr_I(1, 0, 9, 0, 2,
484 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
485 PRIM_INT__s_s_m_s, NULL, NULL, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_m_s);
486
487
488 ostei_general_vrr_I(2, 0, 8, 0, 1,
489 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
490 PRIM_INT__p_s_l_s, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_k_s, NULL, PRIM_INT__d_s_l_s);
491
492
493 ostei_general_vrr1_K(10, 3,
494 one_over_2q, a_over_q, aoq_PQ, Q_PA,
495 PRIM_INT__s_s_m_s, PRIM_INT__s_s_l_s, PRIM_INT__s_s_n_s);
496
497
498 ostei_general_vrr_I(1, 0, 10, 0, 2,
499 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
500 PRIM_INT__s_s_n_s, NULL, NULL, PRIM_INT__s_s_m_s, NULL, PRIM_INT__p_s_n_s);
501
502
503 ostei_general_vrr_I(2, 0, 9, 0, 1,
504 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
505 PRIM_INT__p_s_m_s, PRIM_INT__s_s_m_s, NULL, PRIM_INT__p_s_l_s, NULL, PRIM_INT__d_s_m_s);
506
507
508 ostei_general_vrr_I(2, 0, 10, 0, 1,
509 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
510 PRIM_INT__p_s_n_s, PRIM_INT__s_s_n_s, NULL, PRIM_INT__p_s_m_s, NULL, PRIM_INT__d_s_n_s);
511
512
513
514
515 ////////////////////////////////////
516 // Accumulate contracted integrals
517 ////////////////////////////////////
518 if(lastoffset == 0)
519 {
520 contract_all(63, PRIM_INT__p_s_h_s, PRIM_PTR_INT__p_s_h_s);
521 contract_all(84, PRIM_INT__p_s_i_s, PRIM_PTR_INT__p_s_i_s);
522 contract_all(108, PRIM_INT__p_s_k_s, PRIM_PTR_INT__p_s_k_s);
523 contract_all(135, PRIM_INT__p_s_l_s, PRIM_PTR_INT__p_s_l_s);
524 contract_all(165, PRIM_INT__p_s_m_s, PRIM_PTR_INT__p_s_m_s);
525 contract_all(198, PRIM_INT__p_s_n_s, PRIM_PTR_INT__p_s_n_s);
526 contract_all(126, PRIM_INT__d_s_h_s, PRIM_PTR_INT__d_s_h_s);
527 contract_all(168, PRIM_INT__d_s_i_s, PRIM_PTR_INT__d_s_i_s);
528 contract_all(216, PRIM_INT__d_s_k_s, PRIM_PTR_INT__d_s_k_s);
529 contract_all(270, PRIM_INT__d_s_l_s, PRIM_PTR_INT__d_s_l_s);
530 contract_all(330, PRIM_INT__d_s_m_s, PRIM_PTR_INT__d_s_m_s);
531 contract_all(396, PRIM_INT__d_s_n_s, PRIM_PTR_INT__d_s_n_s);
532 }
533 else
534 {
535 contract(63, shelloffsets, PRIM_INT__p_s_h_s, PRIM_PTR_INT__p_s_h_s);
536 contract(84, shelloffsets, PRIM_INT__p_s_i_s, PRIM_PTR_INT__p_s_i_s);
537 contract(108, shelloffsets, PRIM_INT__p_s_k_s, PRIM_PTR_INT__p_s_k_s);
538 contract(135, shelloffsets, PRIM_INT__p_s_l_s, PRIM_PTR_INT__p_s_l_s);
539 contract(165, shelloffsets, PRIM_INT__p_s_m_s, PRIM_PTR_INT__p_s_m_s);
540 contract(198, shelloffsets, PRIM_INT__p_s_n_s, PRIM_PTR_INT__p_s_n_s);
541 contract(126, shelloffsets, PRIM_INT__d_s_h_s, PRIM_PTR_INT__d_s_h_s);
542 contract(168, shelloffsets, PRIM_INT__d_s_i_s, PRIM_PTR_INT__d_s_i_s);
543 contract(216, shelloffsets, PRIM_INT__d_s_k_s, PRIM_PTR_INT__d_s_k_s);
544 contract(270, shelloffsets, PRIM_INT__d_s_l_s, PRIM_PTR_INT__d_s_l_s);
545 contract(330, shelloffsets, PRIM_INT__d_s_m_s, PRIM_PTR_INT__d_s_m_s);
546 contract(396, shelloffsets, PRIM_INT__d_s_n_s, PRIM_PTR_INT__d_s_n_s);
547 PRIM_PTR_INT__p_s_h_s += lastoffset*63;
548 PRIM_PTR_INT__p_s_i_s += lastoffset*84;
549 PRIM_PTR_INT__p_s_k_s += lastoffset*108;
550 PRIM_PTR_INT__p_s_l_s += lastoffset*135;
551 PRIM_PTR_INT__p_s_m_s += lastoffset*165;
552 PRIM_PTR_INT__p_s_n_s += lastoffset*198;
553 PRIM_PTR_INT__d_s_h_s += lastoffset*126;
554 PRIM_PTR_INT__d_s_i_s += lastoffset*168;
555 PRIM_PTR_INT__d_s_k_s += lastoffset*216;
556 PRIM_PTR_INT__d_s_l_s += lastoffset*270;
557 PRIM_PTR_INT__d_s_m_s += lastoffset*330;
558 PRIM_PTR_INT__d_s_n_s += lastoffset*396;
559 }
560
561 } // close loop over j
562 } // close loop over i
563
564 //Advance to the next batch
565 jstart = SIMINT_SIMD_ROUND(jend);
566
567 //////////////////////////////////////////////
568 // Contracted integrals: Horizontal recurrance
569 //////////////////////////////////////////////
570
571
572 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
573
574
575 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
576 {
577 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
578
579 // set up HRR pointers
580 double const * restrict HRR_INT__p_s_h_s = INT__p_s_h_s + abcd * 63;
581 double const * restrict HRR_INT__p_s_i_s = INT__p_s_i_s + abcd * 84;
582 double const * restrict HRR_INT__p_s_k_s = INT__p_s_k_s + abcd * 108;
583 double const * restrict HRR_INT__p_s_l_s = INT__p_s_l_s + abcd * 135;
584 double const * restrict HRR_INT__p_s_m_s = INT__p_s_m_s + abcd * 165;
585 double const * restrict HRR_INT__p_s_n_s = INT__p_s_n_s + abcd * 198;
586 double const * restrict HRR_INT__d_s_h_s = INT__d_s_h_s + abcd * 126;
587 double const * restrict HRR_INT__d_s_i_s = INT__d_s_i_s + abcd * 168;
588 double const * restrict HRR_INT__d_s_k_s = INT__d_s_k_s + abcd * 216;
589 double const * restrict HRR_INT__d_s_l_s = INT__d_s_l_s + abcd * 270;
590 double const * restrict HRR_INT__d_s_m_s = INT__d_s_m_s + abcd * 330;
591 double const * restrict HRR_INT__d_s_n_s = INT__d_s_n_s + abcd * 396;
592 double * restrict HRR_INT__p_p_h_h = INT__p_p_h_h + real_abcd * 3969;
593
594 // form INT__p_p_h_s
595 for(iket = 0; iket < 21; ++iket)
596 {
597 HRR_INT__p_p_h_s[0 * 21 + iket] = HRR_INT__d_s_h_s[0 * 21 + iket] + ( hAB[0] * HRR_INT__p_s_h_s[0 * 21 + iket] );
598
599 HRR_INT__p_p_h_s[1 * 21 + iket] = HRR_INT__d_s_h_s[1 * 21 + iket] + ( hAB[1] * HRR_INT__p_s_h_s[0 * 21 + iket] );
600
601 HRR_INT__p_p_h_s[2 * 21 + iket] = HRR_INT__d_s_h_s[2 * 21 + iket] + ( hAB[2] * HRR_INT__p_s_h_s[0 * 21 + iket] );
602
603 HRR_INT__p_p_h_s[3 * 21 + iket] = HRR_INT__d_s_h_s[1 * 21 + iket] + ( hAB[0] * HRR_INT__p_s_h_s[1 * 21 + iket] );
604
605 HRR_INT__p_p_h_s[4 * 21 + iket] = HRR_INT__d_s_h_s[3 * 21 + iket] + ( hAB[1] * HRR_INT__p_s_h_s[1 * 21 + iket] );
606
607 HRR_INT__p_p_h_s[5 * 21 + iket] = HRR_INT__d_s_h_s[4 * 21 + iket] + ( hAB[2] * HRR_INT__p_s_h_s[1 * 21 + iket] );
608
609 HRR_INT__p_p_h_s[6 * 21 + iket] = HRR_INT__d_s_h_s[2 * 21 + iket] + ( hAB[0] * HRR_INT__p_s_h_s[2 * 21 + iket] );
610
611 HRR_INT__p_p_h_s[7 * 21 + iket] = HRR_INT__d_s_h_s[4 * 21 + iket] + ( hAB[1] * HRR_INT__p_s_h_s[2 * 21 + iket] );
612
613 HRR_INT__p_p_h_s[8 * 21 + iket] = HRR_INT__d_s_h_s[5 * 21 + iket] + ( hAB[2] * HRR_INT__p_s_h_s[2 * 21 + iket] );
614
615 }
616
617
618 // form INT__p_p_i_s
619 for(iket = 0; iket < 28; ++iket)
620 {
621 HRR_INT__p_p_i_s[0 * 28 + iket] = HRR_INT__d_s_i_s[0 * 28 + iket] + ( hAB[0] * HRR_INT__p_s_i_s[0 * 28 + iket] );
622
623 HRR_INT__p_p_i_s[1 * 28 + iket] = HRR_INT__d_s_i_s[1 * 28 + iket] + ( hAB[1] * HRR_INT__p_s_i_s[0 * 28 + iket] );
624
625 HRR_INT__p_p_i_s[2 * 28 + iket] = HRR_INT__d_s_i_s[2 * 28 + iket] + ( hAB[2] * HRR_INT__p_s_i_s[0 * 28 + iket] );
626
627 HRR_INT__p_p_i_s[3 * 28 + iket] = HRR_INT__d_s_i_s[1 * 28 + iket] + ( hAB[0] * HRR_INT__p_s_i_s[1 * 28 + iket] );
628
629 HRR_INT__p_p_i_s[4 * 28 + iket] = HRR_INT__d_s_i_s[3 * 28 + iket] + ( hAB[1] * HRR_INT__p_s_i_s[1 * 28 + iket] );
630
631 HRR_INT__p_p_i_s[5 * 28 + iket] = HRR_INT__d_s_i_s[4 * 28 + iket] + ( hAB[2] * HRR_INT__p_s_i_s[1 * 28 + iket] );
632
633 HRR_INT__p_p_i_s[6 * 28 + iket] = HRR_INT__d_s_i_s[2 * 28 + iket] + ( hAB[0] * HRR_INT__p_s_i_s[2 * 28 + iket] );
634
635 HRR_INT__p_p_i_s[7 * 28 + iket] = HRR_INT__d_s_i_s[4 * 28 + iket] + ( hAB[1] * HRR_INT__p_s_i_s[2 * 28 + iket] );
636
637 HRR_INT__p_p_i_s[8 * 28 + iket] = HRR_INT__d_s_i_s[5 * 28 + iket] + ( hAB[2] * HRR_INT__p_s_i_s[2 * 28 + iket] );
638
639 }
640
641
642 // form INT__p_p_k_s
643 for(iket = 0; iket < 36; ++iket)
644 {
645 HRR_INT__p_p_k_s[0 * 36 + iket] = HRR_INT__d_s_k_s[0 * 36 + iket] + ( hAB[0] * HRR_INT__p_s_k_s[0 * 36 + iket] );
646
647 HRR_INT__p_p_k_s[1 * 36 + iket] = HRR_INT__d_s_k_s[1 * 36 + iket] + ( hAB[1] * HRR_INT__p_s_k_s[0 * 36 + iket] );
648
649 HRR_INT__p_p_k_s[2 * 36 + iket] = HRR_INT__d_s_k_s[2 * 36 + iket] + ( hAB[2] * HRR_INT__p_s_k_s[0 * 36 + iket] );
650
651 HRR_INT__p_p_k_s[3 * 36 + iket] = HRR_INT__d_s_k_s[1 * 36 + iket] + ( hAB[0] * HRR_INT__p_s_k_s[1 * 36 + iket] );
652
653 HRR_INT__p_p_k_s[4 * 36 + iket] = HRR_INT__d_s_k_s[3 * 36 + iket] + ( hAB[1] * HRR_INT__p_s_k_s[1 * 36 + iket] );
654
655 HRR_INT__p_p_k_s[5 * 36 + iket] = HRR_INT__d_s_k_s[4 * 36 + iket] + ( hAB[2] * HRR_INT__p_s_k_s[1 * 36 + iket] );
656
657 HRR_INT__p_p_k_s[6 * 36 + iket] = HRR_INT__d_s_k_s[2 * 36 + iket] + ( hAB[0] * HRR_INT__p_s_k_s[2 * 36 + iket] );
658
659 HRR_INT__p_p_k_s[7 * 36 + iket] = HRR_INT__d_s_k_s[4 * 36 + iket] + ( hAB[1] * HRR_INT__p_s_k_s[2 * 36 + iket] );
660
661 HRR_INT__p_p_k_s[8 * 36 + iket] = HRR_INT__d_s_k_s[5 * 36 + iket] + ( hAB[2] * HRR_INT__p_s_k_s[2 * 36 + iket] );
662
663 }
664
665
666 // form INT__p_p_l_s
667 for(iket = 0; iket < 45; ++iket)
668 {
669 HRR_INT__p_p_l_s[0 * 45 + iket] = HRR_INT__d_s_l_s[0 * 45 + iket] + ( hAB[0] * HRR_INT__p_s_l_s[0 * 45 + iket] );
670
671 HRR_INT__p_p_l_s[1 * 45 + iket] = HRR_INT__d_s_l_s[1 * 45 + iket] + ( hAB[1] * HRR_INT__p_s_l_s[0 * 45 + iket] );
672
673 HRR_INT__p_p_l_s[2 * 45 + iket] = HRR_INT__d_s_l_s[2 * 45 + iket] + ( hAB[2] * HRR_INT__p_s_l_s[0 * 45 + iket] );
674
675 HRR_INT__p_p_l_s[3 * 45 + iket] = HRR_INT__d_s_l_s[1 * 45 + iket] + ( hAB[0] * HRR_INT__p_s_l_s[1 * 45 + iket] );
676
677 HRR_INT__p_p_l_s[4 * 45 + iket] = HRR_INT__d_s_l_s[3 * 45 + iket] + ( hAB[1] * HRR_INT__p_s_l_s[1 * 45 + iket] );
678
679 HRR_INT__p_p_l_s[5 * 45 + iket] = HRR_INT__d_s_l_s[4 * 45 + iket] + ( hAB[2] * HRR_INT__p_s_l_s[1 * 45 + iket] );
680
681 HRR_INT__p_p_l_s[6 * 45 + iket] = HRR_INT__d_s_l_s[2 * 45 + iket] + ( hAB[0] * HRR_INT__p_s_l_s[2 * 45 + iket] );
682
683 HRR_INT__p_p_l_s[7 * 45 + iket] = HRR_INT__d_s_l_s[4 * 45 + iket] + ( hAB[1] * HRR_INT__p_s_l_s[2 * 45 + iket] );
684
685 HRR_INT__p_p_l_s[8 * 45 + iket] = HRR_INT__d_s_l_s[5 * 45 + iket] + ( hAB[2] * HRR_INT__p_s_l_s[2 * 45 + iket] );
686
687 }
688
689
690 // form INT__p_p_m_s
691 for(iket = 0; iket < 55; ++iket)
692 {
693 HRR_INT__p_p_m_s[0 * 55 + iket] = HRR_INT__d_s_m_s[0 * 55 + iket] + ( hAB[0] * HRR_INT__p_s_m_s[0 * 55 + iket] );
694
695 HRR_INT__p_p_m_s[1 * 55 + iket] = HRR_INT__d_s_m_s[1 * 55 + iket] + ( hAB[1] * HRR_INT__p_s_m_s[0 * 55 + iket] );
696
697 HRR_INT__p_p_m_s[2 * 55 + iket] = HRR_INT__d_s_m_s[2 * 55 + iket] + ( hAB[2] * HRR_INT__p_s_m_s[0 * 55 + iket] );
698
699 HRR_INT__p_p_m_s[3 * 55 + iket] = HRR_INT__d_s_m_s[1 * 55 + iket] + ( hAB[0] * HRR_INT__p_s_m_s[1 * 55 + iket] );
700
701 HRR_INT__p_p_m_s[4 * 55 + iket] = HRR_INT__d_s_m_s[3 * 55 + iket] + ( hAB[1] * HRR_INT__p_s_m_s[1 * 55 + iket] );
702
703 HRR_INT__p_p_m_s[5 * 55 + iket] = HRR_INT__d_s_m_s[4 * 55 + iket] + ( hAB[2] * HRR_INT__p_s_m_s[1 * 55 + iket] );
704
705 HRR_INT__p_p_m_s[6 * 55 + iket] = HRR_INT__d_s_m_s[2 * 55 + iket] + ( hAB[0] * HRR_INT__p_s_m_s[2 * 55 + iket] );
706
707 HRR_INT__p_p_m_s[7 * 55 + iket] = HRR_INT__d_s_m_s[4 * 55 + iket] + ( hAB[1] * HRR_INT__p_s_m_s[2 * 55 + iket] );
708
709 HRR_INT__p_p_m_s[8 * 55 + iket] = HRR_INT__d_s_m_s[5 * 55 + iket] + ( hAB[2] * HRR_INT__p_s_m_s[2 * 55 + iket] );
710
711 }
712
713
714 // form INT__p_p_n_s
715 for(iket = 0; iket < 66; ++iket)
716 {
717 HRR_INT__p_p_n_s[0 * 66 + iket] = HRR_INT__d_s_n_s[0 * 66 + iket] + ( hAB[0] * HRR_INT__p_s_n_s[0 * 66 + iket] );
718
719 HRR_INT__p_p_n_s[1 * 66 + iket] = HRR_INT__d_s_n_s[1 * 66 + iket] + ( hAB[1] * HRR_INT__p_s_n_s[0 * 66 + iket] );
720
721 HRR_INT__p_p_n_s[2 * 66 + iket] = HRR_INT__d_s_n_s[2 * 66 + iket] + ( hAB[2] * HRR_INT__p_s_n_s[0 * 66 + iket] );
722
723 HRR_INT__p_p_n_s[3 * 66 + iket] = HRR_INT__d_s_n_s[1 * 66 + iket] + ( hAB[0] * HRR_INT__p_s_n_s[1 * 66 + iket] );
724
725 HRR_INT__p_p_n_s[4 * 66 + iket] = HRR_INT__d_s_n_s[3 * 66 + iket] + ( hAB[1] * HRR_INT__p_s_n_s[1 * 66 + iket] );
726
727 HRR_INT__p_p_n_s[5 * 66 + iket] = HRR_INT__d_s_n_s[4 * 66 + iket] + ( hAB[2] * HRR_INT__p_s_n_s[1 * 66 + iket] );
728
729 HRR_INT__p_p_n_s[6 * 66 + iket] = HRR_INT__d_s_n_s[2 * 66 + iket] + ( hAB[0] * HRR_INT__p_s_n_s[2 * 66 + iket] );
730
731 HRR_INT__p_p_n_s[7 * 66 + iket] = HRR_INT__d_s_n_s[4 * 66 + iket] + ( hAB[1] * HRR_INT__p_s_n_s[2 * 66 + iket] );
732
733 HRR_INT__p_p_n_s[8 * 66 + iket] = HRR_INT__d_s_n_s[5 * 66 + iket] + ( hAB[2] * HRR_INT__p_s_n_s[2 * 66 + iket] );
734
735 }
736
737
738 // form INT__p_p_h_p
739 ostei_general_hrr_L(1, 1, 5, 1, hCD, HRR_INT__p_p_i_s, HRR_INT__p_p_h_s, HRR_INT__p_p_h_p);
740
741 // form INT__p_p_i_p
742 ostei_general_hrr_L(1, 1, 6, 1, hCD, HRR_INT__p_p_k_s, HRR_INT__p_p_i_s, HRR_INT__p_p_i_p);
743
744 // form INT__p_p_k_p
745 ostei_general_hrr_L(1, 1, 7, 1, hCD, HRR_INT__p_p_l_s, HRR_INT__p_p_k_s, HRR_INT__p_p_k_p);
746
747 // form INT__p_p_l_p
748 ostei_general_hrr_L(1, 1, 8, 1, hCD, HRR_INT__p_p_m_s, HRR_INT__p_p_l_s, HRR_INT__p_p_l_p);
749
750 // form INT__p_p_m_p
751 ostei_general_hrr_L(1, 1, 9, 1, hCD, HRR_INT__p_p_n_s, HRR_INT__p_p_m_s, HRR_INT__p_p_m_p);
752
753 // form INT__p_p_h_d
754 ostei_general_hrr_L(1, 1, 5, 2, hCD, HRR_INT__p_p_i_p, HRR_INT__p_p_h_p, HRR_INT__p_p_h_d);
755
756 // form INT__p_p_i_d
757 ostei_general_hrr_L(1, 1, 6, 2, hCD, HRR_INT__p_p_k_p, HRR_INT__p_p_i_p, HRR_INT__p_p_i_d);
758
759 // form INT__p_p_k_d
760 ostei_general_hrr_L(1, 1, 7, 2, hCD, HRR_INT__p_p_l_p, HRR_INT__p_p_k_p, HRR_INT__p_p_k_d);
761
762 // form INT__p_p_l_d
763 ostei_general_hrr_L(1, 1, 8, 2, hCD, HRR_INT__p_p_m_p, HRR_INT__p_p_l_p, HRR_INT__p_p_l_d);
764
765 // form INT__p_p_h_f
766 ostei_general_hrr_L(1, 1, 5, 3, hCD, HRR_INT__p_p_i_d, HRR_INT__p_p_h_d, HRR_INT__p_p_h_f);
767
768 // form INT__p_p_i_f
769 ostei_general_hrr_L(1, 1, 6, 3, hCD, HRR_INT__p_p_k_d, HRR_INT__p_p_i_d, HRR_INT__p_p_i_f);
770
771 // form INT__p_p_k_f
772 ostei_general_hrr_L(1, 1, 7, 3, hCD, HRR_INT__p_p_l_d, HRR_INT__p_p_k_d, HRR_INT__p_p_k_f);
773
774 // form INT__p_p_h_g
775 ostei_general_hrr_L(1, 1, 5, 4, hCD, HRR_INT__p_p_i_f, HRR_INT__p_p_h_f, HRR_INT__p_p_h_g);
776
777 // form INT__p_p_i_g
778 ostei_general_hrr_L(1, 1, 6, 4, hCD, HRR_INT__p_p_k_f, HRR_INT__p_p_i_f, HRR_INT__p_p_i_g);
779
780 // form INT__p_p_h_h
781 ostei_general_hrr_L(1, 1, 5, 5, hCD, HRR_INT__p_p_i_g, HRR_INT__p_p_h_g, HRR_INT__p_p_h_h);
782
783
784 } // close HRR loop
785
786
787 } // close loop cdbatch
788
789 istart = iend;
790 } // close loop over ab
791
792 return P.nshell12_clip * Q.nshell12_clip;
793 }
794
795