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_f_f_s_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__f_f_s_s)8 int ostei_f_f_s_s(struct simint_multi_shellpair const P,
9 struct simint_multi_shellpair const Q,
10 double screen_tol,
11 double * const restrict work,
12 double * const restrict INT__f_f_s_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__f_f_s_s);
17 int ab, cd, abcd;
18 int istart, jstart;
19 int iprimcd, nprim_icd, icd;
20 const int check_screen = (screen_tol > 0.0);
21 int i, j;
22 int n;
23 int not_screened;
24 int real_abcd;
25 int iket;
26
27 // partition workspace
28 double * const INT__f_s_s_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__g_s_s_s = work + (SIMINT_NSHELL_SIMD * 10);
30 double * const INT__h_s_s_s = work + (SIMINT_NSHELL_SIMD * 25);
31 double * const INT__i_s_s_s = work + (SIMINT_NSHELL_SIMD * 46);
32 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*74);
33 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 7;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 25;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 55;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 95;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 140;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 182;
40 double * const hrrwork = (double *)(primwork + 210);
41 double * const HRR_INT__f_p_s_s = hrrwork + 0;
42 double * const HRR_INT__f_d_s_s = hrrwork + 30;
43 double * const HRR_INT__g_p_s_s = hrrwork + 90;
44 double * const HRR_INT__g_d_s_s = hrrwork + 135;
45 double * const HRR_INT__h_p_s_s = hrrwork + 225;
46
47
48 // Create constants
49 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
50 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
51 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
52 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
53 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
54 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
55
56
57 ////////////////////////////////////////
58 // Loop over shells and primitives
59 ////////////////////////////////////////
60
61 real_abcd = 0;
62 istart = 0;
63 for(ab = 0; ab < P.nshell12_clip; ++ab)
64 {
65 const int iend = istart + P.nprim12[ab];
66
67 cd = 0;
68 jstart = 0;
69
70 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
71 {
72 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
73 int jend = jstart;
74 for(i = 0; i < nshellbatch; i++)
75 jend += Q.nprim12[cd+i];
76
77 // Clear the beginning of the workspace (where we are accumulating integrals)
78 memset(work, 0, SIMINT_NSHELL_SIMD * 74 * sizeof(double));
79 abcd = 0;
80
81
82 for(i = istart; i < iend; ++i)
83 {
84 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
85
86 if(check_screen)
87 {
88 // Skip this whole thing if always insignificant
89 if((P.screen[i] * Q.screen_max) < screen_tol)
90 continue;
91 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
92 }
93
94 icd = 0;
95 iprimcd = 0;
96 nprim_icd = Q.nprim12[cd];
97 double * restrict PRIM_PTR_INT__f_s_s_s = INT__f_s_s_s + abcd * 10;
98 double * restrict PRIM_PTR_INT__g_s_s_s = INT__g_s_s_s + abcd * 15;
99 double * restrict PRIM_PTR_INT__h_s_s_s = INT__h_s_s_s + abcd * 21;
100 double * restrict PRIM_PTR_INT__i_s_s_s = INT__i_s_s_s + abcd * 28;
101
102
103
104 // Load these one per loop over i
105 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
106 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
107 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
108
109 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
110
111 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
112 {
113 // calculate the shell offsets
114 // these are the offset from the shell pointed to by cd
115 // for each element
116 int shelloffsets[SIMINT_SIMD_LEN] = {0};
117 int lastoffset = 0;
118 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
119
120 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
121 {
122 // Handle if the first element of the vector is a new shell
123 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
124 {
125 nprim_icd += Q.nprim12[cd + (++icd)];
126 PRIM_PTR_INT__f_s_s_s += 10;
127 PRIM_PTR_INT__g_s_s_s += 15;
128 PRIM_PTR_INT__h_s_s_s += 21;
129 PRIM_PTR_INT__i_s_s_s += 28;
130 }
131 iprimcd++;
132 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
133 {
134 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
135 {
136 shelloffsets[n] = shelloffsets[n-1] + 1;
137 lastoffset++;
138 nprim_icd += Q.nprim12[cd + (++icd)];
139 }
140 else
141 shelloffsets[n] = shelloffsets[n-1];
142 iprimcd++;
143 }
144 }
145 else
146 iprimcd += SIMINT_SIMD_LEN;
147
148 // Do we have to compute this vector (or has it been screened out)?
149 // (not_screened != 0 means we have to do this vector)
150 if(check_screen)
151 {
152 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
153 if(vmax < screen_tol)
154 {
155 PRIM_PTR_INT__f_s_s_s += lastoffset*10;
156 PRIM_PTR_INT__g_s_s_s += lastoffset*15;
157 PRIM_PTR_INT__h_s_s_s += lastoffset*21;
158 PRIM_PTR_INT__i_s_s_s += lastoffset*28;
159 continue;
160 }
161 }
162
163 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
164 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
165 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
166 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
167
168
169 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
170 SIMINT_DBLTYPE PQ[3];
171 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
172 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
173 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
174 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
175 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
176 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
177
178 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
179 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
180 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
181 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
182 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
183 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
184
185 // NOTE: Minus sign!
186 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
187 SIMINT_DBLTYPE aop_PQ[3];
188 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
189 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
190 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
191
192
193 //////////////////////////////////////////////
194 // Fjt function section
195 // Maximum v value: 6
196 //////////////////////////////////////////////
197 // The parameter to the Fjt function
198 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
199
200
201 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
202
203
204 boys_F_split(PRIM_INT__s_s_s_s, F_x, 6);
205 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
206 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
207 for(n = 0; n <= 6; n++)
208 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
209
210 //////////////////////////////////////////////
211 // Primitive integrals: Vertical recurrance
212 //////////////////////////////////////////////
213
214 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
215 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
216 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
217 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
218 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
219
220
221
222 // Forming PRIM_INT__p_s_s_s[6 * 3];
223 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
224 {
225
226 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
227 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]);
228
229 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
230 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]);
231
232 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
233 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]);
234
235 }
236
237
238
239 // Forming PRIM_INT__d_s_s_s[5 * 6];
240 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
241 {
242
243 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
244 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]);
245 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]);
246
247 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
248 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]);
249
250 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
251 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]);
252 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]);
253
254 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
255 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]);
256 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]);
257
258 }
259
260
261
262 // Forming PRIM_INT__f_s_s_s[4 * 10];
263 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
264 {
265
266 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
267 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]);
268 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]);
269
270 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
271 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]);
272
273 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
274 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]);
275
276 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
277 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]);
278
279 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
280 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]);
281
282 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
283 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]);
284
285 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
286 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]);
287 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]);
288
289 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
290 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]);
291
292 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
293 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]);
294
295 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
296 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]);
297 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]);
298
299 }
300
301
302 VRR_I_g_s_s_s(
303 PRIM_INT__g_s_s_s,
304 PRIM_INT__f_s_s_s,
305 PRIM_INT__d_s_s_s,
306 P_PA,
307 a_over_p,
308 aop_PQ,
309 one_over_2p,
310 3);
311
312
313 VRR_I_h_s_s_s(
314 PRIM_INT__h_s_s_s,
315 PRIM_INT__g_s_s_s,
316 PRIM_INT__f_s_s_s,
317 P_PA,
318 a_over_p,
319 aop_PQ,
320 one_over_2p,
321 2);
322
323
324 ostei_general_vrr1_I(6, 1,
325 one_over_2p, a_over_p, aop_PQ, P_PA,
326 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
327
328
329
330
331 ////////////////////////////////////
332 // Accumulate contracted integrals
333 ////////////////////////////////////
334 if(lastoffset == 0)
335 {
336 contract_all(10, PRIM_INT__f_s_s_s, PRIM_PTR_INT__f_s_s_s);
337 contract_all(15, PRIM_INT__g_s_s_s, PRIM_PTR_INT__g_s_s_s);
338 contract_all(21, PRIM_INT__h_s_s_s, PRIM_PTR_INT__h_s_s_s);
339 contract_all(28, PRIM_INT__i_s_s_s, PRIM_PTR_INT__i_s_s_s);
340 }
341 else
342 {
343 contract(10, shelloffsets, PRIM_INT__f_s_s_s, PRIM_PTR_INT__f_s_s_s);
344 contract(15, shelloffsets, PRIM_INT__g_s_s_s, PRIM_PTR_INT__g_s_s_s);
345 contract(21, shelloffsets, PRIM_INT__h_s_s_s, PRIM_PTR_INT__h_s_s_s);
346 contract(28, shelloffsets, PRIM_INT__i_s_s_s, PRIM_PTR_INT__i_s_s_s);
347 PRIM_PTR_INT__f_s_s_s += lastoffset*10;
348 PRIM_PTR_INT__g_s_s_s += lastoffset*15;
349 PRIM_PTR_INT__h_s_s_s += lastoffset*21;
350 PRIM_PTR_INT__i_s_s_s += lastoffset*28;
351 }
352
353 } // close loop over j
354 } // close loop over i
355
356 //Advance to the next batch
357 jstart = SIMINT_SIMD_ROUND(jend);
358
359 //////////////////////////////////////////////
360 // Contracted integrals: Horizontal recurrance
361 //////////////////////////////////////////////
362
363
364 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
365
366
367 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
368 {
369
370 // set up HRR pointers
371 double const * restrict HRR_INT__f_s_s_s = INT__f_s_s_s + abcd * 10;
372 double const * restrict HRR_INT__g_s_s_s = INT__g_s_s_s + abcd * 15;
373 double const * restrict HRR_INT__h_s_s_s = INT__h_s_s_s + abcd * 21;
374 double const * restrict HRR_INT__i_s_s_s = INT__i_s_s_s + abcd * 28;
375 double * restrict HRR_INT__f_f_s_s = INT__f_f_s_s + real_abcd * 100;
376
377 // form INT__f_p_s_s
378 HRR_J_f_p(
379 HRR_INT__f_p_s_s,
380 HRR_INT__f_s_s_s,
381 HRR_INT__g_s_s_s,
382 hAB, 1);
383
384 // form INT__g_p_s_s
385 HRR_J_g_p(
386 HRR_INT__g_p_s_s,
387 HRR_INT__g_s_s_s,
388 HRR_INT__h_s_s_s,
389 hAB, 1);
390
391 // form INT__h_p_s_s
392 ostei_general_hrr_J(5, 1, 0, 0, hAB, HRR_INT__i_s_s_s, HRR_INT__h_s_s_s, HRR_INT__h_p_s_s);
393
394 // form INT__f_d_s_s
395 HRR_J_f_d(
396 HRR_INT__f_d_s_s,
397 HRR_INT__f_p_s_s,
398 HRR_INT__g_p_s_s,
399 hAB, 1);
400
401 // form INT__g_d_s_s
402 ostei_general_hrr_J(4, 2, 0, 0, hAB, HRR_INT__h_p_s_s, HRR_INT__g_p_s_s, HRR_INT__g_d_s_s);
403
404 // form INT__f_f_s_s
405 ostei_general_hrr_J(3, 3, 0, 0, hAB, HRR_INT__g_d_s_s, HRR_INT__f_d_s_s, HRR_INT__f_f_s_s);
406
407
408 } // close HRR loop
409
410
411 } // close loop cdbatch
412
413 istart = iend;
414 } // close loop over ab
415
416 return P.nshell12_clip * Q.nshell12_clip;
417 }
418
419