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_i_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__i_f_s_s)8 int ostei_i_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__i_f_s_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__i_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__i_s_s_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__k_s_s_s = work + (SIMINT_NSHELL_SIMD * 28);
30 double * const INT__l_s_s_s = work + (SIMINT_NSHELL_SIMD * 64);
31 double * const INT__m_s_s_s = work + (SIMINT_NSHELL_SIMD * 109);
32 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*164);
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 + 10;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 37;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 85;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 155;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 245;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 350;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 462;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__l_s_s_s = primwork + 570;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__m_s_s_s = primwork + 660;
43 double * const hrrwork = (double *)(primwork + 715);
44 double * const HRR_INT__i_p_s_s = hrrwork + 0;
45 double * const HRR_INT__i_d_s_s = hrrwork + 84;
46 double * const HRR_INT__k_p_s_s = hrrwork + 252;
47 double * const HRR_INT__k_d_s_s = hrrwork + 360;
48 double * const HRR_INT__l_p_s_s = hrrwork + 576;
49
50
51 // Create constants
52 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
53 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
54 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
55 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
56 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
57 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
58 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
59 const SIMINT_DBLTYPE const_8 = SIMINT_DBLSET1(8);
60 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
61
62
63 ////////////////////////////////////////
64 // Loop over shells and primitives
65 ////////////////////////////////////////
66
67 real_abcd = 0;
68 istart = 0;
69 for(ab = 0; ab < P.nshell12_clip; ++ab)
70 {
71 const int iend = istart + P.nprim12[ab];
72
73 cd = 0;
74 jstart = 0;
75
76 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
77 {
78 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
79 int jend = jstart;
80 for(i = 0; i < nshellbatch; i++)
81 jend += Q.nprim12[cd+i];
82
83 // Clear the beginning of the workspace (where we are accumulating integrals)
84 memset(work, 0, SIMINT_NSHELL_SIMD * 164 * sizeof(double));
85 abcd = 0;
86
87
88 for(i = istart; i < iend; ++i)
89 {
90 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
91
92 if(check_screen)
93 {
94 // Skip this whole thing if always insignificant
95 if((P.screen[i] * Q.screen_max) < screen_tol)
96 continue;
97 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
98 }
99
100 icd = 0;
101 iprimcd = 0;
102 nprim_icd = Q.nprim12[cd];
103 double * restrict PRIM_PTR_INT__i_s_s_s = INT__i_s_s_s + abcd * 28;
104 double * restrict PRIM_PTR_INT__k_s_s_s = INT__k_s_s_s + abcd * 36;
105 double * restrict PRIM_PTR_INT__l_s_s_s = INT__l_s_s_s + abcd * 45;
106 double * restrict PRIM_PTR_INT__m_s_s_s = INT__m_s_s_s + abcd * 55;
107
108
109
110 // Load these one per loop over i
111 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
112 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
113 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
114
115 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
116
117 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
118 {
119 // calculate the shell offsets
120 // these are the offset from the shell pointed to by cd
121 // for each element
122 int shelloffsets[SIMINT_SIMD_LEN] = {0};
123 int lastoffset = 0;
124 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
125
126 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
127 {
128 // Handle if the first element of the vector is a new shell
129 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
130 {
131 nprim_icd += Q.nprim12[cd + (++icd)];
132 PRIM_PTR_INT__i_s_s_s += 28;
133 PRIM_PTR_INT__k_s_s_s += 36;
134 PRIM_PTR_INT__l_s_s_s += 45;
135 PRIM_PTR_INT__m_s_s_s += 55;
136 }
137 iprimcd++;
138 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
139 {
140 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
141 {
142 shelloffsets[n] = shelloffsets[n-1] + 1;
143 lastoffset++;
144 nprim_icd += Q.nprim12[cd + (++icd)];
145 }
146 else
147 shelloffsets[n] = shelloffsets[n-1];
148 iprimcd++;
149 }
150 }
151 else
152 iprimcd += SIMINT_SIMD_LEN;
153
154 // Do we have to compute this vector (or has it been screened out)?
155 // (not_screened != 0 means we have to do this vector)
156 if(check_screen)
157 {
158 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
159 if(vmax < screen_tol)
160 {
161 PRIM_PTR_INT__i_s_s_s += lastoffset*28;
162 PRIM_PTR_INT__k_s_s_s += lastoffset*36;
163 PRIM_PTR_INT__l_s_s_s += lastoffset*45;
164 PRIM_PTR_INT__m_s_s_s += lastoffset*55;
165 continue;
166 }
167 }
168
169 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
170 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
171 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
172 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
173
174
175 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
176 SIMINT_DBLTYPE PQ[3];
177 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
178 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
179 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
180 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
181 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
182 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
183
184 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
185 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
186 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
187 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
188 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
189 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
190
191 // NOTE: Minus sign!
192 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
193 SIMINT_DBLTYPE aop_PQ[3];
194 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
195 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
196 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
197
198
199 //////////////////////////////////////////////
200 // Fjt function section
201 // Maximum v value: 9
202 //////////////////////////////////////////////
203 // The parameter to the Fjt function
204 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
205
206
207 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
208
209
210 boys_F_split(PRIM_INT__s_s_s_s, F_x, 9);
211 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
212 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
213 for(n = 0; n <= 9; n++)
214 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
215
216 //////////////////////////////////////////////
217 // Primitive integrals: Vertical recurrance
218 //////////////////////////////////////////////
219
220 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
221 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
222 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
223 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
224 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
225 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
226 const SIMINT_DBLTYPE vrr_const_7_over_2p = SIMINT_MUL(const_7, one_over_2p);
227 const SIMINT_DBLTYPE vrr_const_8_over_2p = SIMINT_MUL(const_8, one_over_2p);
228
229
230
231 // Forming PRIM_INT__p_s_s_s[9 * 3];
232 for(n = 0; n < 9; ++n) // loop over orders of auxiliary function
233 {
234
235 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
236 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]);
237
238 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
239 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]);
240
241 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
242 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]);
243
244 }
245
246
247
248 // Forming PRIM_INT__d_s_s_s[8 * 6];
249 for(n = 0; n < 8; ++n) // loop over orders of auxiliary function
250 {
251
252 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
253 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]);
254 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]);
255
256 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
257 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]);
258 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]);
259
260 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
261 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]);
262 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]);
263
264 }
265
266
267
268 // Forming PRIM_INT__f_s_s_s[7 * 10];
269 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
270 {
271
272 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
273 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]);
274 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]);
275
276 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
277 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]);
278
279 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
280 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]);
281 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]);
282
283 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
284 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]);
285 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]);
286
287 }
288
289
290 VRR_I_g_s_s_s(
291 PRIM_INT__g_s_s_s,
292 PRIM_INT__f_s_s_s,
293 PRIM_INT__d_s_s_s,
294 P_PA,
295 a_over_p,
296 aop_PQ,
297 one_over_2p,
298 6);
299
300
301 VRR_I_h_s_s_s(
302 PRIM_INT__h_s_s_s,
303 PRIM_INT__g_s_s_s,
304 PRIM_INT__f_s_s_s,
305 P_PA,
306 a_over_p,
307 aop_PQ,
308 one_over_2p,
309 5);
310
311
312 ostei_general_vrr1_I(6, 4,
313 one_over_2p, a_over_p, aop_PQ, P_PA,
314 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
315
316
317 ostei_general_vrr1_I(7, 3,
318 one_over_2p, a_over_p, aop_PQ, P_PA,
319 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
320
321
322 ostei_general_vrr1_I(8, 2,
323 one_over_2p, a_over_p, aop_PQ, P_PA,
324 PRIM_INT__k_s_s_s, PRIM_INT__i_s_s_s, PRIM_INT__l_s_s_s);
325
326
327 ostei_general_vrr1_I(9, 1,
328 one_over_2p, a_over_p, aop_PQ, P_PA,
329 PRIM_INT__l_s_s_s, PRIM_INT__k_s_s_s, PRIM_INT__m_s_s_s);
330
331
332
333
334 ////////////////////////////////////
335 // Accumulate contracted integrals
336 ////////////////////////////////////
337 if(lastoffset == 0)
338 {
339 contract_all(28, PRIM_INT__i_s_s_s, PRIM_PTR_INT__i_s_s_s);
340 contract_all(36, PRIM_INT__k_s_s_s, PRIM_PTR_INT__k_s_s_s);
341 contract_all(45, PRIM_INT__l_s_s_s, PRIM_PTR_INT__l_s_s_s);
342 contract_all(55, PRIM_INT__m_s_s_s, PRIM_PTR_INT__m_s_s_s);
343 }
344 else
345 {
346 contract(28, shelloffsets, PRIM_INT__i_s_s_s, PRIM_PTR_INT__i_s_s_s);
347 contract(36, shelloffsets, PRIM_INT__k_s_s_s, PRIM_PTR_INT__k_s_s_s);
348 contract(45, shelloffsets, PRIM_INT__l_s_s_s, PRIM_PTR_INT__l_s_s_s);
349 contract(55, shelloffsets, PRIM_INT__m_s_s_s, PRIM_PTR_INT__m_s_s_s);
350 PRIM_PTR_INT__i_s_s_s += lastoffset*28;
351 PRIM_PTR_INT__k_s_s_s += lastoffset*36;
352 PRIM_PTR_INT__l_s_s_s += lastoffset*45;
353 PRIM_PTR_INT__m_s_s_s += lastoffset*55;
354 }
355
356 } // close loop over j
357 } // close loop over i
358
359 //Advance to the next batch
360 jstart = SIMINT_SIMD_ROUND(jend);
361
362 //////////////////////////////////////////////
363 // Contracted integrals: Horizontal recurrance
364 //////////////////////////////////////////////
365
366
367 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
368
369
370 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
371 {
372
373 // set up HRR pointers
374 double const * restrict HRR_INT__i_s_s_s = INT__i_s_s_s + abcd * 28;
375 double const * restrict HRR_INT__k_s_s_s = INT__k_s_s_s + abcd * 36;
376 double const * restrict HRR_INT__l_s_s_s = INT__l_s_s_s + abcd * 45;
377 double const * restrict HRR_INT__m_s_s_s = INT__m_s_s_s + abcd * 55;
378 double * restrict HRR_INT__i_f_s_s = INT__i_f_s_s + real_abcd * 280;
379
380 // form INT__i_p_s_s
381 ostei_general_hrr_J(6, 1, 0, 0, hAB, HRR_INT__k_s_s_s, HRR_INT__i_s_s_s, HRR_INT__i_p_s_s);
382
383 // form INT__k_p_s_s
384 ostei_general_hrr_J(7, 1, 0, 0, hAB, HRR_INT__l_s_s_s, HRR_INT__k_s_s_s, HRR_INT__k_p_s_s);
385
386 // form INT__l_p_s_s
387 ostei_general_hrr_J(8, 1, 0, 0, hAB, HRR_INT__m_s_s_s, HRR_INT__l_s_s_s, HRR_INT__l_p_s_s);
388
389 // form INT__i_d_s_s
390 ostei_general_hrr_J(6, 2, 0, 0, hAB, HRR_INT__k_p_s_s, HRR_INT__i_p_s_s, HRR_INT__i_d_s_s);
391
392 // form INT__k_d_s_s
393 ostei_general_hrr_J(7, 2, 0, 0, hAB, HRR_INT__l_p_s_s, HRR_INT__k_p_s_s, HRR_INT__k_d_s_s);
394
395 // form INT__i_f_s_s
396 ostei_general_hrr_J(6, 3, 0, 0, hAB, HRR_INT__k_d_s_s, HRR_INT__i_d_s_s, HRR_INT__i_f_s_s);
397
398
399 } // close HRR loop
400
401
402 } // close loop cdbatch
403
404 istart = iend;
405 } // close loop over ab
406
407 return P.nshell12_clip * Q.nshell12_clip;
408 }
409
ostei_f_i_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_i_s_s)410 int ostei_f_i_s_s(struct simint_multi_shellpair const P,
411 struct simint_multi_shellpair const Q,
412 double screen_tol,
413 double * const restrict work,
414 double * const restrict INT__f_i_s_s)
415 {
416 double P_AB[3*P.nshell12];
417 struct simint_multi_shellpair P_tmp = P;
418 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
419 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
420 P_tmp.AB_x = P_AB;
421 P_tmp.AB_y = P_AB + P.nshell12;
422 P_tmp.AB_z = P_AB + 2*P.nshell12;
423
424 for(int i = 0; i < P.nshell12; i++)
425 {
426 P_tmp.AB_x[i] = -P.AB_x[i];
427 P_tmp.AB_y[i] = -P.AB_y[i];
428 P_tmp.AB_z[i] = -P.AB_z[i];
429 }
430
431 int ret = ostei_i_f_s_s(P_tmp, Q, screen_tol, work, INT__f_i_s_s);
432 double buffer[280] SIMINT_ALIGN_ARRAY_DBL;
433
434 for(int q = 0; q < ret; q++)
435 {
436 int idx = 0;
437 for(int a = 0; a < 10; ++a)
438 for(int b = 0; b < 28; ++b)
439 for(int c = 0; c < 1; ++c)
440 for(int d = 0; d < 1; ++d)
441 buffer[idx++] = INT__f_i_s_s[q*280+b*10+a*1+c*1+d];
442
443 memcpy(INT__f_i_s_s+q*280, buffer, 280*sizeof(double));
444 }
445
446 return ret;
447 }
448
449