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_h_s_k_g(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__h_s_k_g)8 int ostei_h_s_k_g(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__h_s_k_g)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__h_s_k_g);
17 int ab, cd, abcd;
18 int istart, jstart;
19 int iprimcd, nprim_icd, icd;
20 const int check_screen = (screen_tol > 0.0);
21 int i, j;
22 int n;
23 int not_screened;
24 int real_abcd;
25 int ibra;
26
27 // partition workspace
28 double * const INT__h_s_k_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__h_s_l_s = work + (SIMINT_NSHELL_SIMD * 756);
30 double * const INT__h_s_m_s = work + (SIMINT_NSHELL_SIMD * 1701);
31 double * const INT__h_s_n_s = work + (SIMINT_NSHELL_SIMD * 2856);
32 double * const INT__h_s_o_s = work + (SIMINT_NSHELL_SIMD * 4242);
33 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*5880);
34 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 17;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 65;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 155;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 295;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_h_s = primwork + 490;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_i_s = primwork + 742;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_k_s = primwork + 1050;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_l_s = primwork + 1410;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_m_s = primwork + 1815;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_n_s = primwork + 2255;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_o_s = primwork + 2717;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_f_s = primwork + 3185;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_g_s = primwork + 3335;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_h_s = primwork + 3560;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_i_s = primwork + 3875;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_k_s = primwork + 4295;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_l_s = primwork + 4835;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_m_s = primwork + 5510;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_n_s = primwork + 6335;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_o_s = primwork + 7325;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_g_s = primwork + 8495;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_h_s = primwork + 8855;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_i_s = primwork + 9359;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_k_s = primwork + 10031;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_l_s = primwork + 10895;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_m_s = primwork + 11975;
61 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_n_s = primwork + 13295;
62 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_o_s = primwork + 14879;
63 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_h_s = primwork + 16751;
64 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_i_s = primwork + 17381;
65 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_k_s = primwork + 18221;
66 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_l_s = primwork + 19301;
67 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_m_s = primwork + 20651;
68 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_n_s = primwork + 22301;
69 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_o_s = primwork + 24281;
70 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_i_s = primwork + 26621;
71 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_k_s = primwork + 27461;
72 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_l_s = primwork + 28541;
73 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_m_s = primwork + 29891;
74 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_n_s = primwork + 31541;
75 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_o_s = primwork + 33521;
76 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_k_s = primwork + 35861;
77 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_l_s = primwork + 36617;
78 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_m_s = primwork + 37562;
79 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_n_s = primwork + 38717;
80 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_o_s = primwork + 40103;
81 double * const hrrwork = (double *)(primwork + 41741);
82 double * const HRR_INT__h_s_k_p = hrrwork + 0;
83 double * const HRR_INT__h_s_k_d = hrrwork + 2268;
84 double * const HRR_INT__h_s_k_f = hrrwork + 6804;
85 double * const HRR_INT__h_s_l_p = hrrwork + 14364;
86 double * const HRR_INT__h_s_l_d = hrrwork + 17199;
87 double * const HRR_INT__h_s_l_f = hrrwork + 22869;
88 double * const HRR_INT__h_s_m_p = hrrwork + 32319;
89 double * const HRR_INT__h_s_m_d = hrrwork + 35784;
90 double * const HRR_INT__h_s_n_p = hrrwork + 42714;
91
92
93 // Create constants
94 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
95 const SIMINT_DBLTYPE const_10 = SIMINT_DBLSET1(10);
96 const SIMINT_DBLTYPE const_11 = SIMINT_DBLSET1(11);
97 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
98 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
99 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
100 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
101 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
102 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
103 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
104 const SIMINT_DBLTYPE const_9 = SIMINT_DBLSET1(9);
105 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
106
107
108 ////////////////////////////////////////
109 // Loop over shells and primitives
110 ////////////////////////////////////////
111
112 real_abcd = 0;
113 istart = 0;
114 for(ab = 0; ab < P.nshell12_clip; ++ab)
115 {
116 const int iend = istart + P.nprim12[ab];
117
118 cd = 0;
119 jstart = 0;
120
121 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
122 {
123 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
124 int jend = jstart;
125 for(i = 0; i < nshellbatch; i++)
126 jend += Q.nprim12[cd+i];
127
128 // Clear the beginning of the workspace (where we are accumulating integrals)
129 memset(work, 0, SIMINT_NSHELL_SIMD * 5880 * sizeof(double));
130 abcd = 0;
131
132
133 for(i = istart; i < iend; ++i)
134 {
135 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
136
137 if(check_screen)
138 {
139 // Skip this whole thing if always insignificant
140 if((P.screen[i] * Q.screen_max) < screen_tol)
141 continue;
142 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
143 }
144
145 icd = 0;
146 iprimcd = 0;
147 nprim_icd = Q.nprim12[cd];
148 double * restrict PRIM_PTR_INT__h_s_k_s = INT__h_s_k_s + abcd * 756;
149 double * restrict PRIM_PTR_INT__h_s_l_s = INT__h_s_l_s + abcd * 945;
150 double * restrict PRIM_PTR_INT__h_s_m_s = INT__h_s_m_s + abcd * 1155;
151 double * restrict PRIM_PTR_INT__h_s_n_s = INT__h_s_n_s + abcd * 1386;
152 double * restrict PRIM_PTR_INT__h_s_o_s = INT__h_s_o_s + abcd * 1638;
153
154
155
156 // Load these one per loop over i
157 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
158 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
159 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
160
161 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
162
163 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
164 {
165 // calculate the shell offsets
166 // these are the offset from the shell pointed to by cd
167 // for each element
168 int shelloffsets[SIMINT_SIMD_LEN] = {0};
169 int lastoffset = 0;
170 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
171
172 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
173 {
174 // Handle if the first element of the vector is a new shell
175 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
176 {
177 nprim_icd += Q.nprim12[cd + (++icd)];
178 PRIM_PTR_INT__h_s_k_s += 756;
179 PRIM_PTR_INT__h_s_l_s += 945;
180 PRIM_PTR_INT__h_s_m_s += 1155;
181 PRIM_PTR_INT__h_s_n_s += 1386;
182 PRIM_PTR_INT__h_s_o_s += 1638;
183 }
184 iprimcd++;
185 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
186 {
187 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
188 {
189 shelloffsets[n] = shelloffsets[n-1] + 1;
190 lastoffset++;
191 nprim_icd += Q.nprim12[cd + (++icd)];
192 }
193 else
194 shelloffsets[n] = shelloffsets[n-1];
195 iprimcd++;
196 }
197 }
198 else
199 iprimcd += SIMINT_SIMD_LEN;
200
201 // Do we have to compute this vector (or has it been screened out)?
202 // (not_screened != 0 means we have to do this vector)
203 if(check_screen)
204 {
205 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
206 if(vmax < screen_tol)
207 {
208 PRIM_PTR_INT__h_s_k_s += lastoffset*756;
209 PRIM_PTR_INT__h_s_l_s += lastoffset*945;
210 PRIM_PTR_INT__h_s_m_s += lastoffset*1155;
211 PRIM_PTR_INT__h_s_n_s += lastoffset*1386;
212 PRIM_PTR_INT__h_s_o_s += lastoffset*1638;
213 continue;
214 }
215 }
216
217 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
218 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
219 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
220 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
221
222
223 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
224 SIMINT_DBLTYPE PQ[3];
225 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
226 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
227 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
228 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
229 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
230 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
231
232 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
233 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
234 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
235 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
236 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
237 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
238 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
239
240 // NOTE: Minus sign!
241 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
242 SIMINT_DBLTYPE aop_PQ[3];
243 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
244 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
245 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
246
247 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
248 SIMINT_DBLTYPE aoq_PQ[3];
249 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
250 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
251 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
252 // Put a minus sign here so we don't have to in RR routines
253 a_over_q = SIMINT_NEG(a_over_q);
254
255
256 //////////////////////////////////////////////
257 // Fjt function section
258 // Maximum v value: 16
259 //////////////////////////////////////////////
260 // The parameter to the Fjt function
261 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
262
263
264 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
265
266
267 boys_F_split(PRIM_INT__s_s_s_s, F_x, 16);
268 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
269 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
270 for(n = 0; n <= 16; n++)
271 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
272
273 //////////////////////////////////////////////
274 // Primitive integrals: Vertical recurrance
275 //////////////////////////////////////////////
276
277 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
278 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
279 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
280 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
281 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
282 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
283 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
284 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
285 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
286 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
287 const SIMINT_DBLTYPE vrr_const_7_over_2q = SIMINT_MUL(const_7, one_over_2q);
288 const SIMINT_DBLTYPE vrr_const_8_over_2q = SIMINT_MUL(const_8, one_over_2q);
289 const SIMINT_DBLTYPE vrr_const_9_over_2q = SIMINT_MUL(const_9, one_over_2q);
290 const SIMINT_DBLTYPE vrr_const_10_over_2q = SIMINT_MUL(const_10, one_over_2q);
291 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
292 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
293 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
294 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
295 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
296 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
297 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
298 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
299 const SIMINT_DBLTYPE vrr_const_9_over_2pq = SIMINT_MUL(const_9, one_over_2pq);
300 const SIMINT_DBLTYPE vrr_const_10_over_2pq = SIMINT_MUL(const_10, one_over_2pq);
301 const SIMINT_DBLTYPE vrr_const_11_over_2pq = SIMINT_MUL(const_11, one_over_2pq);
302
303
304
305 // Forming PRIM_INT__s_s_p_s[16 * 3];
306 for(n = 0; n < 16; ++n) // loop over orders of auxiliary function
307 {
308
309 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
310 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]);
311
312 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
313 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]);
314
315 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
316 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]);
317
318 }
319
320
321
322 // Forming PRIM_INT__s_s_d_s[15 * 6];
323 for(n = 0; n < 15; ++n) // loop over orders of auxiliary function
324 {
325
326 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
327 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]);
328 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]);
329
330 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
331 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]);
332
333 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
334 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 2]);
335
336 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
337 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]);
338 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]);
339
340 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
341 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__s_s_d_s[n * 6 + 4]);
342
343 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
344 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]);
345 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]);
346
347 }
348
349
350
351 // Forming PRIM_INT__s_s_f_s[14 * 10];
352 for(n = 0; n < 14; ++n) // loop over orders of auxiliary function
353 {
354
355 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
356 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]);
357 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]);
358
359 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
360 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]);
361
362 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
363 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]);
364
365 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
366 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]);
367
368 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
369 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]);
370
371 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
372 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]);
373
374 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
375 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]);
376 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]);
377
378 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
379 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]);
380
381 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
382 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]);
383
384 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
385 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]);
386 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]);
387
388 }
389
390
391 VRR_K_s_s_g_s(
392 PRIM_INT__s_s_g_s,
393 PRIM_INT__s_s_f_s,
394 PRIM_INT__s_s_d_s,
395 Q_PA,
396 a_over_q,
397 aoq_PQ,
398 one_over_2q,
399 13);
400
401
402 VRR_K_s_s_h_s(
403 PRIM_INT__s_s_h_s,
404 PRIM_INT__s_s_g_s,
405 PRIM_INT__s_s_f_s,
406 Q_PA,
407 a_over_q,
408 aoq_PQ,
409 one_over_2q,
410 12);
411
412
413 ostei_general_vrr1_K(6, 11,
414 one_over_2q, a_over_q, aoq_PQ, Q_PA,
415 PRIM_INT__s_s_h_s, PRIM_INT__s_s_g_s, PRIM_INT__s_s_i_s);
416
417
418 ostei_general_vrr1_K(7, 10,
419 one_over_2q, a_over_q, aoq_PQ, Q_PA,
420 PRIM_INT__s_s_i_s, PRIM_INT__s_s_h_s, PRIM_INT__s_s_k_s);
421
422
423 ostei_general_vrr_I(1, 0, 7, 0, 5,
424 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
425 PRIM_INT__s_s_k_s, NULL, NULL, PRIM_INT__s_s_i_s, NULL, PRIM_INT__p_s_k_s);
426
427
428 ostei_general_vrr_I(1, 0, 6, 0, 5,
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 ostei_general_vrr_I(2, 0, 7, 0, 4,
434 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
435 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);
436
437
438 ostei_general_vrr_I(1, 0, 5, 0, 5,
439 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
440 PRIM_INT__s_s_h_s, NULL, NULL, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_h_s);
441
442
443 ostei_general_vrr_I(2, 0, 6, 0, 4,
444 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
445 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);
446
447
448 ostei_general_vrr_I(3, 0, 7, 0, 3,
449 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
450 PRIM_INT__d_s_k_s, PRIM_INT__p_s_k_s, NULL, PRIM_INT__d_s_i_s, NULL, PRIM_INT__f_s_k_s);
451
452
453 VRR_I_p_s_g_s(
454 PRIM_INT__p_s_g_s,
455 PRIM_INT__s_s_g_s,
456 PRIM_INT__s_s_f_s,
457 P_PA,
458 aop_PQ,
459 one_over_2pq,
460 5);
461
462
463 ostei_general_vrr_I(2, 0, 5, 0, 4,
464 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
465 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);
466
467
468 ostei_general_vrr_I(3, 0, 6, 0, 3,
469 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
470 PRIM_INT__d_s_i_s, PRIM_INT__p_s_i_s, NULL, PRIM_INT__d_s_h_s, NULL, PRIM_INT__f_s_i_s);
471
472
473 ostei_general_vrr_I(4, 0, 7, 0, 2,
474 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
475 PRIM_INT__f_s_k_s, PRIM_INT__d_s_k_s, NULL, PRIM_INT__f_s_i_s, NULL, PRIM_INT__g_s_k_s);
476
477
478 VRR_I_p_s_f_s(
479 PRIM_INT__p_s_f_s,
480 PRIM_INT__s_s_f_s,
481 PRIM_INT__s_s_d_s,
482 P_PA,
483 aop_PQ,
484 one_over_2pq,
485 5);
486
487
488 ostei_general_vrr_I(2, 0, 4, 0, 4,
489 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
490 PRIM_INT__p_s_g_s, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_f_s, NULL, PRIM_INT__d_s_g_s);
491
492
493 ostei_general_vrr_I(3, 0, 5, 0, 3,
494 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
495 PRIM_INT__d_s_h_s, PRIM_INT__p_s_h_s, NULL, PRIM_INT__d_s_g_s, NULL, PRIM_INT__f_s_h_s);
496
497
498 ostei_general_vrr_I(4, 0, 6, 0, 2,
499 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
500 PRIM_INT__f_s_i_s, PRIM_INT__d_s_i_s, NULL, PRIM_INT__f_s_h_s, NULL, PRIM_INT__g_s_i_s);
501
502
503 ostei_general_vrr_I(5, 0, 7, 0, 1,
504 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
505 PRIM_INT__g_s_k_s, PRIM_INT__f_s_k_s, NULL, PRIM_INT__g_s_i_s, NULL, PRIM_INT__h_s_k_s);
506
507
508 ostei_general_vrr1_K(8, 9,
509 one_over_2q, a_over_q, aoq_PQ, Q_PA,
510 PRIM_INT__s_s_k_s, PRIM_INT__s_s_i_s, PRIM_INT__s_s_l_s);
511
512
513 ostei_general_vrr_I(1, 0, 8, 0, 5,
514 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
515 PRIM_INT__s_s_l_s, NULL, NULL, PRIM_INT__s_s_k_s, NULL, PRIM_INT__p_s_l_s);
516
517
518 ostei_general_vrr_I(2, 0, 8, 0, 4,
519 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
520 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);
521
522
523 ostei_general_vrr_I(3, 0, 8, 0, 3,
524 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
525 PRIM_INT__d_s_l_s, PRIM_INT__p_s_l_s, NULL, PRIM_INT__d_s_k_s, NULL, PRIM_INT__f_s_l_s);
526
527
528 ostei_general_vrr_I(4, 0, 8, 0, 2,
529 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
530 PRIM_INT__f_s_l_s, PRIM_INT__d_s_l_s, NULL, PRIM_INT__f_s_k_s, NULL, PRIM_INT__g_s_l_s);
531
532
533 ostei_general_vrr_I(5, 0, 8, 0, 1,
534 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
535 PRIM_INT__g_s_l_s, PRIM_INT__f_s_l_s, NULL, PRIM_INT__g_s_k_s, NULL, PRIM_INT__h_s_l_s);
536
537
538 ostei_general_vrr1_K(9, 8,
539 one_over_2q, a_over_q, aoq_PQ, Q_PA,
540 PRIM_INT__s_s_l_s, PRIM_INT__s_s_k_s, PRIM_INT__s_s_m_s);
541
542
543 ostei_general_vrr_I(1, 0, 9, 0, 5,
544 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
545 PRIM_INT__s_s_m_s, NULL, NULL, PRIM_INT__s_s_l_s, NULL, PRIM_INT__p_s_m_s);
546
547
548 ostei_general_vrr_I(2, 0, 9, 0, 4,
549 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
550 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);
551
552
553 ostei_general_vrr_I(3, 0, 9, 0, 3,
554 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
555 PRIM_INT__d_s_m_s, PRIM_INT__p_s_m_s, NULL, PRIM_INT__d_s_l_s, NULL, PRIM_INT__f_s_m_s);
556
557
558 ostei_general_vrr_I(4, 0, 9, 0, 2,
559 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
560 PRIM_INT__f_s_m_s, PRIM_INT__d_s_m_s, NULL, PRIM_INT__f_s_l_s, NULL, PRIM_INT__g_s_m_s);
561
562
563 ostei_general_vrr_I(5, 0, 9, 0, 1,
564 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
565 PRIM_INT__g_s_m_s, PRIM_INT__f_s_m_s, NULL, PRIM_INT__g_s_l_s, NULL, PRIM_INT__h_s_m_s);
566
567
568 ostei_general_vrr1_K(10, 7,
569 one_over_2q, a_over_q, aoq_PQ, Q_PA,
570 PRIM_INT__s_s_m_s, PRIM_INT__s_s_l_s, PRIM_INT__s_s_n_s);
571
572
573 ostei_general_vrr_I(1, 0, 10, 0, 5,
574 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
575 PRIM_INT__s_s_n_s, NULL, NULL, PRIM_INT__s_s_m_s, NULL, PRIM_INT__p_s_n_s);
576
577
578 ostei_general_vrr_I(2, 0, 10, 0, 4,
579 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
580 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);
581
582
583 ostei_general_vrr_I(3, 0, 10, 0, 3,
584 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
585 PRIM_INT__d_s_n_s, PRIM_INT__p_s_n_s, NULL, PRIM_INT__d_s_m_s, NULL, PRIM_INT__f_s_n_s);
586
587
588 ostei_general_vrr_I(4, 0, 10, 0, 2,
589 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
590 PRIM_INT__f_s_n_s, PRIM_INT__d_s_n_s, NULL, PRIM_INT__f_s_m_s, NULL, PRIM_INT__g_s_n_s);
591
592
593 ostei_general_vrr_I(5, 0, 10, 0, 1,
594 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
595 PRIM_INT__g_s_n_s, PRIM_INT__f_s_n_s, NULL, PRIM_INT__g_s_m_s, NULL, PRIM_INT__h_s_n_s);
596
597
598 ostei_general_vrr1_K(11, 6,
599 one_over_2q, a_over_q, aoq_PQ, Q_PA,
600 PRIM_INT__s_s_n_s, PRIM_INT__s_s_m_s, PRIM_INT__s_s_o_s);
601
602
603 ostei_general_vrr_I(1, 0, 11, 0, 5,
604 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
605 PRIM_INT__s_s_o_s, NULL, NULL, PRIM_INT__s_s_n_s, NULL, PRIM_INT__p_s_o_s);
606
607
608 ostei_general_vrr_I(2, 0, 11, 0, 4,
609 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
610 PRIM_INT__p_s_o_s, PRIM_INT__s_s_o_s, NULL, PRIM_INT__p_s_n_s, NULL, PRIM_INT__d_s_o_s);
611
612
613 ostei_general_vrr_I(3, 0, 11, 0, 3,
614 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
615 PRIM_INT__d_s_o_s, PRIM_INT__p_s_o_s, NULL, PRIM_INT__d_s_n_s, NULL, PRIM_INT__f_s_o_s);
616
617
618 ostei_general_vrr_I(4, 0, 11, 0, 2,
619 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
620 PRIM_INT__f_s_o_s, PRIM_INT__d_s_o_s, NULL, PRIM_INT__f_s_n_s, NULL, PRIM_INT__g_s_o_s);
621
622
623 ostei_general_vrr_I(5, 0, 11, 0, 1,
624 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
625 PRIM_INT__g_s_o_s, PRIM_INT__f_s_o_s, NULL, PRIM_INT__g_s_n_s, NULL, PRIM_INT__h_s_o_s);
626
627
628
629
630 ////////////////////////////////////
631 // Accumulate contracted integrals
632 ////////////////////////////////////
633 if(lastoffset == 0)
634 {
635 contract_all(756, PRIM_INT__h_s_k_s, PRIM_PTR_INT__h_s_k_s);
636 contract_all(945, PRIM_INT__h_s_l_s, PRIM_PTR_INT__h_s_l_s);
637 contract_all(1155, PRIM_INT__h_s_m_s, PRIM_PTR_INT__h_s_m_s);
638 contract_all(1386, PRIM_INT__h_s_n_s, PRIM_PTR_INT__h_s_n_s);
639 contract_all(1638, PRIM_INT__h_s_o_s, PRIM_PTR_INT__h_s_o_s);
640 }
641 else
642 {
643 contract(756, shelloffsets, PRIM_INT__h_s_k_s, PRIM_PTR_INT__h_s_k_s);
644 contract(945, shelloffsets, PRIM_INT__h_s_l_s, PRIM_PTR_INT__h_s_l_s);
645 contract(1155, shelloffsets, PRIM_INT__h_s_m_s, PRIM_PTR_INT__h_s_m_s);
646 contract(1386, shelloffsets, PRIM_INT__h_s_n_s, PRIM_PTR_INT__h_s_n_s);
647 contract(1638, shelloffsets, PRIM_INT__h_s_o_s, PRIM_PTR_INT__h_s_o_s);
648 PRIM_PTR_INT__h_s_k_s += lastoffset*756;
649 PRIM_PTR_INT__h_s_l_s += lastoffset*945;
650 PRIM_PTR_INT__h_s_m_s += lastoffset*1155;
651 PRIM_PTR_INT__h_s_n_s += lastoffset*1386;
652 PRIM_PTR_INT__h_s_o_s += lastoffset*1638;
653 }
654
655 } // close loop over j
656 } // close loop over i
657
658 //Advance to the next batch
659 jstart = SIMINT_SIMD_ROUND(jend);
660
661 //////////////////////////////////////////////
662 // Contracted integrals: Horizontal recurrance
663 //////////////////////////////////////////////
664
665
666
667
668 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
669 {
670 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
671
672 // set up HRR pointers
673 double const * restrict HRR_INT__h_s_k_s = INT__h_s_k_s + abcd * 756;
674 double const * restrict HRR_INT__h_s_l_s = INT__h_s_l_s + abcd * 945;
675 double const * restrict HRR_INT__h_s_m_s = INT__h_s_m_s + abcd * 1155;
676 double const * restrict HRR_INT__h_s_n_s = INT__h_s_n_s + abcd * 1386;
677 double const * restrict HRR_INT__h_s_o_s = INT__h_s_o_s + abcd * 1638;
678 double * restrict HRR_INT__h_s_k_g = INT__h_s_k_g + real_abcd * 11340;
679
680 // form INT__h_s_k_p
681 ostei_general_hrr_L(5, 0, 7, 1, hCD, HRR_INT__h_s_l_s, HRR_INT__h_s_k_s, HRR_INT__h_s_k_p);
682
683 // form INT__h_s_l_p
684 ostei_general_hrr_L(5, 0, 8, 1, hCD, HRR_INT__h_s_m_s, HRR_INT__h_s_l_s, HRR_INT__h_s_l_p);
685
686 // form INT__h_s_m_p
687 ostei_general_hrr_L(5, 0, 9, 1, hCD, HRR_INT__h_s_n_s, HRR_INT__h_s_m_s, HRR_INT__h_s_m_p);
688
689 // form INT__h_s_n_p
690 ostei_general_hrr_L(5, 0, 10, 1, hCD, HRR_INT__h_s_o_s, HRR_INT__h_s_n_s, HRR_INT__h_s_n_p);
691
692 // form INT__h_s_k_d
693 ostei_general_hrr_L(5, 0, 7, 2, hCD, HRR_INT__h_s_l_p, HRR_INT__h_s_k_p, HRR_INT__h_s_k_d);
694
695 // form INT__h_s_l_d
696 ostei_general_hrr_L(5, 0, 8, 2, hCD, HRR_INT__h_s_m_p, HRR_INT__h_s_l_p, HRR_INT__h_s_l_d);
697
698 // form INT__h_s_m_d
699 ostei_general_hrr_L(5, 0, 9, 2, hCD, HRR_INT__h_s_n_p, HRR_INT__h_s_m_p, HRR_INT__h_s_m_d);
700
701 // form INT__h_s_k_f
702 ostei_general_hrr_L(5, 0, 7, 3, hCD, HRR_INT__h_s_l_d, HRR_INT__h_s_k_d, HRR_INT__h_s_k_f);
703
704 // form INT__h_s_l_f
705 ostei_general_hrr_L(5, 0, 8, 3, hCD, HRR_INT__h_s_m_d, HRR_INT__h_s_l_d, HRR_INT__h_s_l_f);
706
707 // form INT__h_s_k_g
708 ostei_general_hrr_L(5, 0, 7, 4, hCD, HRR_INT__h_s_l_f, HRR_INT__h_s_k_f, HRR_INT__h_s_k_g);
709
710
711 } // close HRR loop
712
713
714 } // close loop cdbatch
715
716 istart = iend;
717 } // close loop over ab
718
719 return P.nshell12_clip * Q.nshell12_clip;
720 }
721
ostei_s_h_k_g(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__s_h_k_g)722 int ostei_s_h_k_g(struct simint_multi_shellpair const P,
723 struct simint_multi_shellpair const Q,
724 double screen_tol,
725 double * const restrict work,
726 double * const restrict INT__s_h_k_g)
727 {
728 double P_AB[3*P.nshell12];
729 struct simint_multi_shellpair P_tmp = P;
730 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
731 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
732 P_tmp.AB_x = P_AB;
733 P_tmp.AB_y = P_AB + P.nshell12;
734 P_tmp.AB_z = P_AB + 2*P.nshell12;
735
736 for(int i = 0; i < P.nshell12; i++)
737 {
738 P_tmp.AB_x[i] = -P.AB_x[i];
739 P_tmp.AB_y[i] = -P.AB_y[i];
740 P_tmp.AB_z[i] = -P.AB_z[i];
741 }
742
743 int ret = ostei_h_s_k_g(P_tmp, Q, screen_tol, work, INT__s_h_k_g);
744 double buffer[11340] SIMINT_ALIGN_ARRAY_DBL;
745
746 for(int q = 0; q < ret; q++)
747 {
748 int idx = 0;
749 for(int a = 0; a < 1; ++a)
750 for(int b = 0; b < 21; ++b)
751 for(int c = 0; c < 36; ++c)
752 for(int d = 0; d < 15; ++d)
753 buffer[idx++] = INT__s_h_k_g[q*11340+b*540+a*540+c*15+d];
754
755 memcpy(INT__s_h_k_g+q*11340, buffer, 11340*sizeof(double));
756 }
757
758 return ret;
759 }
760
ostei_h_s_g_k(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__h_s_g_k)761 int ostei_h_s_g_k(struct simint_multi_shellpair const P,
762 struct simint_multi_shellpair const Q,
763 double screen_tol,
764 double * const restrict work,
765 double * const restrict INT__h_s_g_k)
766 {
767 double Q_AB[3*Q.nshell12];
768 struct simint_multi_shellpair Q_tmp = Q;
769 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
770 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
771 Q_tmp.AB_x = Q_AB;
772 Q_tmp.AB_y = Q_AB + Q.nshell12;
773 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
774
775 for(int i = 0; i < Q.nshell12; i++)
776 {
777 Q_tmp.AB_x[i] = -Q.AB_x[i];
778 Q_tmp.AB_y[i] = -Q.AB_y[i];
779 Q_tmp.AB_z[i] = -Q.AB_z[i];
780 }
781
782 int ret = ostei_h_s_k_g(P, Q_tmp, screen_tol, work, INT__h_s_g_k);
783 double buffer[11340] SIMINT_ALIGN_ARRAY_DBL;
784
785 for(int q = 0; q < ret; q++)
786 {
787 int idx = 0;
788 for(int a = 0; a < 21; ++a)
789 for(int b = 0; b < 1; ++b)
790 for(int c = 0; c < 15; ++c)
791 for(int d = 0; d < 36; ++d)
792 buffer[idx++] = INT__h_s_g_k[q*11340+a*540+b*540+d*15+c];
793
794 memcpy(INT__h_s_g_k+q*11340, buffer, 11340*sizeof(double));
795 }
796
797 return ret;
798 }
799
ostei_s_h_g_k(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__s_h_g_k)800 int ostei_s_h_g_k(struct simint_multi_shellpair const P,
801 struct simint_multi_shellpair const Q,
802 double screen_tol,
803 double * const restrict work,
804 double * const restrict INT__s_h_g_k)
805 {
806 double P_AB[3*P.nshell12];
807 struct simint_multi_shellpair P_tmp = P;
808 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
809 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
810 P_tmp.AB_x = P_AB;
811 P_tmp.AB_y = P_AB + P.nshell12;
812 P_tmp.AB_z = P_AB + 2*P.nshell12;
813
814 for(int i = 0; i < P.nshell12; i++)
815 {
816 P_tmp.AB_x[i] = -P.AB_x[i];
817 P_tmp.AB_y[i] = -P.AB_y[i];
818 P_tmp.AB_z[i] = -P.AB_z[i];
819 }
820
821 double Q_AB[3*Q.nshell12];
822 struct simint_multi_shellpair Q_tmp = Q;
823 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
824 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
825 Q_tmp.AB_x = Q_AB;
826 Q_tmp.AB_y = Q_AB + Q.nshell12;
827 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
828
829 for(int i = 0; i < Q.nshell12; i++)
830 {
831 Q_tmp.AB_x[i] = -Q.AB_x[i];
832 Q_tmp.AB_y[i] = -Q.AB_y[i];
833 Q_tmp.AB_z[i] = -Q.AB_z[i];
834 }
835
836 int ret = ostei_h_s_k_g(P_tmp, Q_tmp, screen_tol, work, INT__s_h_g_k);
837 double buffer[11340] SIMINT_ALIGN_ARRAY_DBL;
838
839 for(int q = 0; q < ret; q++)
840 {
841 int idx = 0;
842 for(int a = 0; a < 1; ++a)
843 for(int b = 0; b < 21; ++b)
844 for(int c = 0; c < 15; ++c)
845 for(int d = 0; d < 36; ++d)
846 buffer[idx++] = INT__s_h_g_k[q*11340+b*540+a*540+d*15+c];
847
848 memcpy(INT__s_h_g_k+q*11340, buffer, 11340*sizeof(double));
849 }
850
851 return ret;
852 }
853
854