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_g_g_f_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_g_f_s)8 int ostei_g_g_f_s(struct simint_multi_shellpair const P,
9 struct simint_multi_shellpair const Q,
10 double screen_tol,
11 double * const restrict work,
12 double * const restrict INT__g_g_f_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__g_g_f_s);
17 int ab, cd, abcd;
18 int istart, jstart;
19 int iprimcd, nprim_icd, icd;
20 const int check_screen = (screen_tol > 0.0);
21 int i, j;
22 int n;
23 int not_screened;
24 int real_abcd;
25 int iket;
26
27 // partition workspace
28 double * const INT__g_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__h_s_f_s = work + (SIMINT_NSHELL_SIMD * 150);
30 double * const INT__i_s_f_s = work + (SIMINT_NSHELL_SIMD * 360);
31 double * const INT__k_s_f_s = work + (SIMINT_NSHELL_SIMD * 640);
32 double * const INT__l_s_f_s = work + (SIMINT_NSHELL_SIMD * 1000);
33 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*1450);
34 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 12;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 45;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 105;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 159;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 249;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 339;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 459;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 579;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 714;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 894;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 1044;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 1191;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 1380;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 1632;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 1842;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 2010;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 2262;
52 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 2598;
53 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 2878;
54 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 3058;
55 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 3382;
56 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 3814;
57 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_s_s = primwork + 4174;
58 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_p_s = primwork + 4354;
59 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_d_s = primwork + 4759;
60 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_f_s = primwork + 5299;
61 double * const hrrwork = (double *)(primwork + 5749);
62 double * const HRR_INT__g_p_f_s = hrrwork + 0;
63 double * const HRR_INT__g_d_f_s = hrrwork + 450;
64 double * const HRR_INT__g_f_f_s = hrrwork + 1350;
65 double * const HRR_INT__h_p_f_s = hrrwork + 2850;
66 double * const HRR_INT__h_d_f_s = hrrwork + 3480;
67 double * const HRR_INT__h_f_f_s = hrrwork + 4740;
68 double * const HRR_INT__i_p_f_s = hrrwork + 6840;
69 double * const HRR_INT__i_d_f_s = hrrwork + 7680;
70 double * const HRR_INT__k_p_f_s = hrrwork + 9360;
71
72
73 // Create constants
74 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
75 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
76 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
77 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
78 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
79 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
80 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
81 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
82 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
83
84
85 ////////////////////////////////////////
86 // Loop over shells and primitives
87 ////////////////////////////////////////
88
89 real_abcd = 0;
90 istart = 0;
91 for(ab = 0; ab < P.nshell12_clip; ++ab)
92 {
93 const int iend = istart + P.nprim12[ab];
94
95 cd = 0;
96 jstart = 0;
97
98 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
99 {
100 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
101 int jend = jstart;
102 for(i = 0; i < nshellbatch; i++)
103 jend += Q.nprim12[cd+i];
104
105 // Clear the beginning of the workspace (where we are accumulating integrals)
106 memset(work, 0, SIMINT_NSHELL_SIMD * 1450 * sizeof(double));
107 abcd = 0;
108
109
110 for(i = istart; i < iend; ++i)
111 {
112 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
113
114 if(check_screen)
115 {
116 // Skip this whole thing if always insignificant
117 if((P.screen[i] * Q.screen_max) < screen_tol)
118 continue;
119 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
120 }
121
122 icd = 0;
123 iprimcd = 0;
124 nprim_icd = Q.nprim12[cd];
125 double * restrict PRIM_PTR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
126 double * restrict PRIM_PTR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
127 double * restrict PRIM_PTR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
128 double * restrict PRIM_PTR_INT__k_s_f_s = INT__k_s_f_s + abcd * 360;
129 double * restrict PRIM_PTR_INT__l_s_f_s = INT__l_s_f_s + abcd * 450;
130
131
132
133 // Load these one per loop over i
134 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
135 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
136 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
137
138 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
139
140 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
141 {
142 // calculate the shell offsets
143 // these are the offset from the shell pointed to by cd
144 // for each element
145 int shelloffsets[SIMINT_SIMD_LEN] = {0};
146 int lastoffset = 0;
147 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
148
149 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
150 {
151 // Handle if the first element of the vector is a new shell
152 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
153 {
154 nprim_icd += Q.nprim12[cd + (++icd)];
155 PRIM_PTR_INT__g_s_f_s += 150;
156 PRIM_PTR_INT__h_s_f_s += 210;
157 PRIM_PTR_INT__i_s_f_s += 280;
158 PRIM_PTR_INT__k_s_f_s += 360;
159 PRIM_PTR_INT__l_s_f_s += 450;
160 }
161 iprimcd++;
162 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
163 {
164 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
165 {
166 shelloffsets[n] = shelloffsets[n-1] + 1;
167 lastoffset++;
168 nprim_icd += Q.nprim12[cd + (++icd)];
169 }
170 else
171 shelloffsets[n] = shelloffsets[n-1];
172 iprimcd++;
173 }
174 }
175 else
176 iprimcd += SIMINT_SIMD_LEN;
177
178 // Do we have to compute this vector (or has it been screened out)?
179 // (not_screened != 0 means we have to do this vector)
180 if(check_screen)
181 {
182 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
183 if(vmax < screen_tol)
184 {
185 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
186 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
187 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
188 PRIM_PTR_INT__k_s_f_s += lastoffset*360;
189 PRIM_PTR_INT__l_s_f_s += lastoffset*450;
190 continue;
191 }
192 }
193
194 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
195 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
196 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
197 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
198
199
200 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
201 SIMINT_DBLTYPE PQ[3];
202 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
203 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
204 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
205 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
206 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
207 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
208
209 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
210 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
211 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
212 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
213 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
214 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
215 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
216
217 // NOTE: Minus sign!
218 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
219 SIMINT_DBLTYPE aop_PQ[3];
220 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
221 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
222 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
223
224 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
225 SIMINT_DBLTYPE aoq_PQ[3];
226 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
227 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
228 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
229 // Put a minus sign here so we don't have to in RR routines
230 a_over_q = SIMINT_NEG(a_over_q);
231
232
233 //////////////////////////////////////////////
234 // Fjt function section
235 // Maximum v value: 11
236 //////////////////////////////////////////////
237 // The parameter to the Fjt function
238 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
239
240
241 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
242
243
244 boys_F_split(PRIM_INT__s_s_s_s, F_x, 11);
245 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
246 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
247 for(n = 0; n <= 11; n++)
248 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
249
250 //////////////////////////////////////////////
251 // Primitive integrals: Vertical recurrance
252 //////////////////////////////////////////////
253
254 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
255 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
256 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
257 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
258 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
259 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
260 const SIMINT_DBLTYPE vrr_const_7_over_2p = SIMINT_MUL(const_7, one_over_2p);
261 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
262 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
263 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
264 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
265 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
266 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
267 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
268 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
269 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
270 const SIMINT_DBLTYPE vrr_const_8_over_2pq = SIMINT_MUL(const_8, one_over_2pq);
271
272
273
274 // Forming PRIM_INT__p_s_s_s[11 * 3];
275 for(n = 0; n < 11; ++n) // loop over orders of auxiliary function
276 {
277
278 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
279 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]);
280
281 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
282 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]);
283
284 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
285 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]);
286
287 }
288
289
290
291 // Forming PRIM_INT__d_s_s_s[10 * 6];
292 for(n = 0; n < 10; ++n) // loop over orders of auxiliary function
293 {
294
295 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
296 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]);
297 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]);
298
299 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
300 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]);
301
302 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
303 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]);
304
305 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
306 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]);
307 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]);
308
309 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
310 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]);
311
312 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
313 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]);
314 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]);
315
316 }
317
318
319
320 // Forming PRIM_INT__f_s_s_s[9 * 10];
321 for(n = 0; n < 9; ++n) // loop over orders of auxiliary function
322 {
323
324 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
325 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 0]);
326 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__p_s_s_s[n * 3 + 0]), PRIM_INT__f_s_s_s[n * 10 + 0]);
327
328 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
329 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 1]);
330
331 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
332 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__f_s_s_s[n * 10 + 2]);
333
334 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
335 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 3]);
336
337 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
338 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__f_s_s_s[n * 10 + 4]);
339
340 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
341 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 5]);
342
343 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
344 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 6]);
345 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__p_s_s_s[n * 3 + 1]), PRIM_INT__f_s_s_s[n * 10 + 6]);
346
347 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
348 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__f_s_s_s[n * 10 + 7]);
349
350 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
351 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 8]);
352
353 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
354 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__f_s_s_s[n * 10 + 9]);
355 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_FMADD( vrr_const_2_over_2p, SIMINT_FMADD(a_over_p, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__p_s_s_s[n * 3 + 2]), PRIM_INT__f_s_s_s[n * 10 + 9]);
356
357 }
358
359
360 VRR_I_g_s_s_s(
361 PRIM_INT__g_s_s_s,
362 PRIM_INT__f_s_s_s,
363 PRIM_INT__d_s_s_s,
364 P_PA,
365 a_over_p,
366 aop_PQ,
367 one_over_2p,
368 8);
369
370
371 VRR_K_g_s_p_s(
372 PRIM_INT__g_s_p_s,
373 PRIM_INT__g_s_s_s,
374 PRIM_INT__f_s_s_s,
375 Q_PA,
376 aoq_PQ,
377 one_over_2pq,
378 3);
379
380
381 VRR_K_f_s_p_s(
382 PRIM_INT__f_s_p_s,
383 PRIM_INT__f_s_s_s,
384 PRIM_INT__d_s_s_s,
385 Q_PA,
386 aoq_PQ,
387 one_over_2pq,
388 3);
389
390
391 ostei_general_vrr_K(4, 0, 2, 0, 2,
392 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
393 PRIM_INT__g_s_p_s, PRIM_INT__g_s_s_s, NULL, PRIM_INT__f_s_p_s, NULL, PRIM_INT__g_s_d_s);
394
395
396
397 // Forming PRIM_INT__d_s_p_s[3 * 18];
398 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
399 {
400
401 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
402 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
403 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
404
405 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
406 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 1]);
407
408 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
409 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 2]);
410
411 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
412 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
413 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
414
415 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
416 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 4]);
417 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 4]);
418
419 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
420 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 5]);
421
422 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
423 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
424 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
425
426 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
427 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 7]);
428
429 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
430 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 8]);
431 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 8]);
432
433 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
434 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 9]);
435
436 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
437 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 10]);
438 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 10]);
439
440 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
441 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 11]);
442
443 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
444 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 12]);
445
446 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
447 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 13]);
448 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 13]);
449
450 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
451 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 14]);
452 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 14]);
453
454 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
455 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 15]);
456
457 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
458 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 16]);
459
460 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
461 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 17]);
462 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 17]);
463
464 }
465
466
467 VRR_K_f_s_d_s(
468 PRIM_INT__f_s_d_s,
469 PRIM_INT__f_s_p_s,
470 PRIM_INT__f_s_s_s,
471 PRIM_INT__d_s_p_s,
472 Q_PA,
473 a_over_q,
474 aoq_PQ,
475 one_over_2pq,
476 one_over_2q,
477 2);
478
479
480 ostei_general_vrr_K(4, 0, 3, 0, 1,
481 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
482 PRIM_INT__g_s_d_s, PRIM_INT__g_s_p_s, NULL, PRIM_INT__f_s_d_s, NULL, PRIM_INT__g_s_f_s);
483
484
485 VRR_I_h_s_s_s(
486 PRIM_INT__h_s_s_s,
487 PRIM_INT__g_s_s_s,
488 PRIM_INT__f_s_s_s,
489 P_PA,
490 a_over_p,
491 aop_PQ,
492 one_over_2p,
493 7);
494
495
496 ostei_general_vrr_K(5, 0, 1, 0, 3,
497 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
498 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
499
500
501 ostei_general_vrr_K(5, 0, 2, 0, 2,
502 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
503 PRIM_INT__h_s_p_s, PRIM_INT__h_s_s_s, NULL, PRIM_INT__g_s_p_s, NULL, PRIM_INT__h_s_d_s);
504
505
506 ostei_general_vrr_K(5, 0, 3, 0, 1,
507 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
508 PRIM_INT__h_s_d_s, PRIM_INT__h_s_p_s, NULL, PRIM_INT__g_s_d_s, NULL, PRIM_INT__h_s_f_s);
509
510
511 ostei_general_vrr1_I(6, 6,
512 one_over_2p, a_over_p, aop_PQ, P_PA,
513 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
514
515
516 ostei_general_vrr_K(6, 0, 1, 0, 3,
517 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
518 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
519
520
521 ostei_general_vrr_K(6, 0, 2, 0, 2,
522 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
523 PRIM_INT__i_s_p_s, PRIM_INT__i_s_s_s, NULL, PRIM_INT__h_s_p_s, NULL, PRIM_INT__i_s_d_s);
524
525
526 ostei_general_vrr_K(6, 0, 3, 0, 1,
527 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
528 PRIM_INT__i_s_d_s, PRIM_INT__i_s_p_s, NULL, PRIM_INT__h_s_d_s, NULL, PRIM_INT__i_s_f_s);
529
530
531 ostei_general_vrr1_I(7, 5,
532 one_over_2p, a_over_p, aop_PQ, P_PA,
533 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
534
535
536 ostei_general_vrr_K(7, 0, 1, 0, 3,
537 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
538 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
539
540
541 ostei_general_vrr_K(7, 0, 2, 0, 2,
542 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
543 PRIM_INT__k_s_p_s, PRIM_INT__k_s_s_s, NULL, PRIM_INT__i_s_p_s, NULL, PRIM_INT__k_s_d_s);
544
545
546 ostei_general_vrr_K(7, 0, 3, 0, 1,
547 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
548 PRIM_INT__k_s_d_s, PRIM_INT__k_s_p_s, NULL, PRIM_INT__i_s_d_s, NULL, PRIM_INT__k_s_f_s);
549
550
551 ostei_general_vrr1_I(8, 4,
552 one_over_2p, a_over_p, aop_PQ, P_PA,
553 PRIM_INT__k_s_s_s, PRIM_INT__i_s_s_s, PRIM_INT__l_s_s_s);
554
555
556 ostei_general_vrr_K(8, 0, 1, 0, 3,
557 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
558 PRIM_INT__l_s_s_s, NULL, NULL, PRIM_INT__k_s_s_s, NULL, PRIM_INT__l_s_p_s);
559
560
561 ostei_general_vrr_K(8, 0, 2, 0, 2,
562 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
563 PRIM_INT__l_s_p_s, PRIM_INT__l_s_s_s, NULL, PRIM_INT__k_s_p_s, NULL, PRIM_INT__l_s_d_s);
564
565
566 ostei_general_vrr_K(8, 0, 3, 0, 1,
567 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
568 PRIM_INT__l_s_d_s, PRIM_INT__l_s_p_s, NULL, PRIM_INT__k_s_d_s, NULL, PRIM_INT__l_s_f_s);
569
570
571
572
573 ////////////////////////////////////
574 // Accumulate contracted integrals
575 ////////////////////////////////////
576 if(lastoffset == 0)
577 {
578 contract_all(150, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
579 contract_all(210, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
580 contract_all(280, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
581 contract_all(360, PRIM_INT__k_s_f_s, PRIM_PTR_INT__k_s_f_s);
582 contract_all(450, PRIM_INT__l_s_f_s, PRIM_PTR_INT__l_s_f_s);
583 }
584 else
585 {
586 contract(150, shelloffsets, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
587 contract(210, shelloffsets, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
588 contract(280, shelloffsets, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
589 contract(360, shelloffsets, PRIM_INT__k_s_f_s, PRIM_PTR_INT__k_s_f_s);
590 contract(450, shelloffsets, PRIM_INT__l_s_f_s, PRIM_PTR_INT__l_s_f_s);
591 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
592 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
593 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
594 PRIM_PTR_INT__k_s_f_s += lastoffset*360;
595 PRIM_PTR_INT__l_s_f_s += lastoffset*450;
596 }
597
598 } // close loop over j
599 } // close loop over i
600
601 //Advance to the next batch
602 jstart = SIMINT_SIMD_ROUND(jend);
603
604 //////////////////////////////////////////////
605 // Contracted integrals: Horizontal recurrance
606 //////////////////////////////////////////////
607
608
609 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
610
611
612 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
613 {
614
615 // set up HRR pointers
616 double const * restrict HRR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
617 double const * restrict HRR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
618 double const * restrict HRR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
619 double const * restrict HRR_INT__k_s_f_s = INT__k_s_f_s + abcd * 360;
620 double const * restrict HRR_INT__l_s_f_s = INT__l_s_f_s + abcd * 450;
621 double * restrict HRR_INT__g_g_f_s = INT__g_g_f_s + real_abcd * 2250;
622
623 // form INT__g_p_f_s
624 HRR_J_g_p(
625 HRR_INT__g_p_f_s,
626 HRR_INT__g_s_f_s,
627 HRR_INT__h_s_f_s,
628 hAB, 10);
629
630 // form INT__h_p_f_s
631 ostei_general_hrr_J(5, 1, 3, 0, hAB, HRR_INT__i_s_f_s, HRR_INT__h_s_f_s, HRR_INT__h_p_f_s);
632
633 // form INT__i_p_f_s
634 ostei_general_hrr_J(6, 1, 3, 0, hAB, HRR_INT__k_s_f_s, HRR_INT__i_s_f_s, HRR_INT__i_p_f_s);
635
636 // form INT__k_p_f_s
637 ostei_general_hrr_J(7, 1, 3, 0, hAB, HRR_INT__l_s_f_s, HRR_INT__k_s_f_s, HRR_INT__k_p_f_s);
638
639 // form INT__g_d_f_s
640 ostei_general_hrr_J(4, 2, 3, 0, hAB, HRR_INT__h_p_f_s, HRR_INT__g_p_f_s, HRR_INT__g_d_f_s);
641
642 // form INT__h_d_f_s
643 ostei_general_hrr_J(5, 2, 3, 0, hAB, HRR_INT__i_p_f_s, HRR_INT__h_p_f_s, HRR_INT__h_d_f_s);
644
645 // form INT__i_d_f_s
646 ostei_general_hrr_J(6, 2, 3, 0, hAB, HRR_INT__k_p_f_s, HRR_INT__i_p_f_s, HRR_INT__i_d_f_s);
647
648 // form INT__g_f_f_s
649 ostei_general_hrr_J(4, 3, 3, 0, hAB, HRR_INT__h_d_f_s, HRR_INT__g_d_f_s, HRR_INT__g_f_f_s);
650
651 // form INT__h_f_f_s
652 ostei_general_hrr_J(5, 3, 3, 0, hAB, HRR_INT__i_d_f_s, HRR_INT__h_d_f_s, HRR_INT__h_f_f_s);
653
654 // form INT__g_g_f_s
655 ostei_general_hrr_J(4, 4, 3, 0, hAB, HRR_INT__h_f_f_s, HRR_INT__g_f_f_s, HRR_INT__g_g_f_s);
656
657
658 } // close HRR loop
659
660
661 } // close loop cdbatch
662
663 istart = iend;
664 } // close loop over ab
665
666 return P.nshell12_clip * Q.nshell12_clip;
667 }
668
ostei_g_g_s_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_g_s_f)669 int ostei_g_g_s_f(struct simint_multi_shellpair const P,
670 struct simint_multi_shellpair const Q,
671 double screen_tol,
672 double * const restrict work,
673 double * const restrict INT__g_g_s_f)
674 {
675 double Q_AB[3*Q.nshell12];
676 struct simint_multi_shellpair Q_tmp = Q;
677 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
678 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
679 Q_tmp.AB_x = Q_AB;
680 Q_tmp.AB_y = Q_AB + Q.nshell12;
681 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
682
683 for(int i = 0; i < Q.nshell12; i++)
684 {
685 Q_tmp.AB_x[i] = -Q.AB_x[i];
686 Q_tmp.AB_y[i] = -Q.AB_y[i];
687 Q_tmp.AB_z[i] = -Q.AB_z[i];
688 }
689
690 int ret = ostei_g_g_f_s(P, Q_tmp, screen_tol, work, INT__g_g_s_f);
691 double buffer[2250] SIMINT_ALIGN_ARRAY_DBL;
692
693 for(int q = 0; q < ret; q++)
694 {
695 int idx = 0;
696 for(int a = 0; a < 15; ++a)
697 for(int b = 0; b < 15; ++b)
698 for(int c = 0; c < 1; ++c)
699 for(int d = 0; d < 10; ++d)
700 buffer[idx++] = INT__g_g_s_f[q*2250+a*150+b*10+d*1+c];
701
702 memcpy(INT__g_g_s_f+q*2250, buffer, 2250*sizeof(double));
703 }
704
705 return ret;
706 }
707
708