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_s_s_h_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__s_s_h_d)8 int ostei_s_s_h_d(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__s_s_h_d)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__s_s_h_d);
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__s_s_h_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__s_s_i_s = work + (SIMINT_NSHELL_SIMD * 21);
30 double * const INT__s_s_k_s = work + (SIMINT_NSHELL_SIMD * 49);
31 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*85);
32 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
33 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 8;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 29;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 65;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 115;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_h_s = primwork + 175;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_i_s = primwork + 238;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_k_s = primwork + 294;
40 double * const hrrwork = (double *)(primwork + 330);
41 double * const HRR_INT__s_s_h_p = hrrwork + 0;
42 double * const HRR_INT__s_s_i_p = hrrwork + 63;
43
44
45 // Create constants
46 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
47 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
48 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
49 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
50 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
51 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
52 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
53
54
55 ////////////////////////////////////////
56 // Loop over shells and primitives
57 ////////////////////////////////////////
58
59 real_abcd = 0;
60 istart = 0;
61 for(ab = 0; ab < P.nshell12_clip; ++ab)
62 {
63 const int iend = istart + P.nprim12[ab];
64
65 cd = 0;
66 jstart = 0;
67
68 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
69 {
70 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
71 int jend = jstart;
72 for(i = 0; i < nshellbatch; i++)
73 jend += Q.nprim12[cd+i];
74
75 // Clear the beginning of the workspace (where we are accumulating integrals)
76 memset(work, 0, SIMINT_NSHELL_SIMD * 85 * sizeof(double));
77 abcd = 0;
78
79
80 for(i = istart; i < iend; ++i)
81 {
82 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
83
84 if(check_screen)
85 {
86 // Skip this whole thing if always insignificant
87 if((P.screen[i] * Q.screen_max) < screen_tol)
88 continue;
89 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
90 }
91
92 icd = 0;
93 iprimcd = 0;
94 nprim_icd = Q.nprim12[cd];
95 double * restrict PRIM_PTR_INT__s_s_h_s = INT__s_s_h_s + abcd * 21;
96 double * restrict PRIM_PTR_INT__s_s_i_s = INT__s_s_i_s + abcd * 28;
97 double * restrict PRIM_PTR_INT__s_s_k_s = INT__s_s_k_s + abcd * 36;
98
99
100
101 // Load these one per loop over i
102 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
103 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
104 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
105
106
107 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
108 {
109 // calculate the shell offsets
110 // these are the offset from the shell pointed to by cd
111 // for each element
112 int shelloffsets[SIMINT_SIMD_LEN] = {0};
113 int lastoffset = 0;
114 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
115
116 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
117 {
118 // Handle if the first element of the vector is a new shell
119 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
120 {
121 nprim_icd += Q.nprim12[cd + (++icd)];
122 PRIM_PTR_INT__s_s_h_s += 21;
123 PRIM_PTR_INT__s_s_i_s += 28;
124 PRIM_PTR_INT__s_s_k_s += 36;
125 }
126 iprimcd++;
127 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
128 {
129 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
130 {
131 shelloffsets[n] = shelloffsets[n-1] + 1;
132 lastoffset++;
133 nprim_icd += Q.nprim12[cd + (++icd)];
134 }
135 else
136 shelloffsets[n] = shelloffsets[n-1];
137 iprimcd++;
138 }
139 }
140 else
141 iprimcd += SIMINT_SIMD_LEN;
142
143 // Do we have to compute this vector (or has it been screened out)?
144 // (not_screened != 0 means we have to do this vector)
145 if(check_screen)
146 {
147 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
148 if(vmax < screen_tol)
149 {
150 PRIM_PTR_INT__s_s_h_s += lastoffset*21;
151 PRIM_PTR_INT__s_s_i_s += lastoffset*28;
152 PRIM_PTR_INT__s_s_k_s += lastoffset*36;
153 continue;
154 }
155 }
156
157 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
158 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
159 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
160 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
161
162
163 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
164 SIMINT_DBLTYPE PQ[3];
165 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
166 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
167 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
168 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
169 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
170 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
171
172 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
173 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
174 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
175 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
176 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
177 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
178 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
179
180 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
181 SIMINT_DBLTYPE aoq_PQ[3];
182 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
183 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
184 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
185 // Put a minus sign here so we don't have to in RR routines
186 a_over_q = SIMINT_NEG(a_over_q);
187
188
189 //////////////////////////////////////////////
190 // Fjt function section
191 // Maximum v value: 7
192 //////////////////////////////////////////////
193 // The parameter to the Fjt function
194 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
195
196
197 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
198
199
200 boys_F_split(PRIM_INT__s_s_s_s, F_x, 7);
201 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
202 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
203 for(n = 0; n <= 7; n++)
204 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
205
206 //////////////////////////////////////////////
207 // Primitive integrals: Vertical recurrance
208 //////////////////////////////////////////////
209
210 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
211 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
212 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
213 const SIMINT_DBLTYPE vrr_const_4_over_2q = SIMINT_MUL(const_4, one_over_2q);
214 const SIMINT_DBLTYPE vrr_const_5_over_2q = SIMINT_MUL(const_5, one_over_2q);
215 const SIMINT_DBLTYPE vrr_const_6_over_2q = SIMINT_MUL(const_6, one_over_2q);
216
217
218
219 // Forming PRIM_INT__s_s_p_s[7 * 3];
220 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
221 {
222
223 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
224 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]);
225
226 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
227 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]);
228
229 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
230 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]);
231
232 }
233
234
235
236 // Forming PRIM_INT__s_s_d_s[6 * 6];
237 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
238 {
239
240 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
241 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]);
242 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]);
243
244 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
245 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]);
246 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]);
247
248 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
249 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]);
250 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]);
251
252 }
253
254
255
256 // Forming PRIM_INT__s_s_f_s[5 * 10];
257 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
258 {
259
260 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
261 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]);
262 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]);
263
264 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
265 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]);
266
267 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
268 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]);
269
270 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
271 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]);
272 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]);
273
274 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
275 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]);
276
277 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
278 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]);
279 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]);
280
281 }
282
283
284 VRR_K_s_s_g_s(
285 PRIM_INT__s_s_g_s,
286 PRIM_INT__s_s_f_s,
287 PRIM_INT__s_s_d_s,
288 Q_PA,
289 a_over_q,
290 aoq_PQ,
291 one_over_2q,
292 4);
293
294
295 VRR_K_s_s_h_s(
296 PRIM_INT__s_s_h_s,
297 PRIM_INT__s_s_g_s,
298 PRIM_INT__s_s_f_s,
299 Q_PA,
300 a_over_q,
301 aoq_PQ,
302 one_over_2q,
303 3);
304
305
306 ostei_general_vrr1_K(6, 2,
307 one_over_2q, a_over_q, aoq_PQ, Q_PA,
308 PRIM_INT__s_s_h_s, PRIM_INT__s_s_g_s, PRIM_INT__s_s_i_s);
309
310
311 ostei_general_vrr1_K(7, 1,
312 one_over_2q, a_over_q, aoq_PQ, Q_PA,
313 PRIM_INT__s_s_i_s, PRIM_INT__s_s_h_s, PRIM_INT__s_s_k_s);
314
315
316
317
318 ////////////////////////////////////
319 // Accumulate contracted integrals
320 ////////////////////////////////////
321 if(lastoffset == 0)
322 {
323 contract_all(21, PRIM_INT__s_s_h_s, PRIM_PTR_INT__s_s_h_s);
324 contract_all(28, PRIM_INT__s_s_i_s, PRIM_PTR_INT__s_s_i_s);
325 contract_all(36, PRIM_INT__s_s_k_s, PRIM_PTR_INT__s_s_k_s);
326 }
327 else
328 {
329 contract(21, shelloffsets, PRIM_INT__s_s_h_s, PRIM_PTR_INT__s_s_h_s);
330 contract(28, shelloffsets, PRIM_INT__s_s_i_s, PRIM_PTR_INT__s_s_i_s);
331 contract(36, shelloffsets, PRIM_INT__s_s_k_s, PRIM_PTR_INT__s_s_k_s);
332 PRIM_PTR_INT__s_s_h_s += lastoffset*21;
333 PRIM_PTR_INT__s_s_i_s += lastoffset*28;
334 PRIM_PTR_INT__s_s_k_s += lastoffset*36;
335 }
336
337 } // close loop over j
338 } // close loop over i
339
340 //Advance to the next batch
341 jstart = SIMINT_SIMD_ROUND(jend);
342
343 //////////////////////////////////////////////
344 // Contracted integrals: Horizontal recurrance
345 //////////////////////////////////////////////
346
347
348
349
350 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
351 {
352 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
353
354 // set up HRR pointers
355 double const * restrict HRR_INT__s_s_h_s = INT__s_s_h_s + abcd * 21;
356 double const * restrict HRR_INT__s_s_i_s = INT__s_s_i_s + abcd * 28;
357 double const * restrict HRR_INT__s_s_k_s = INT__s_s_k_s + abcd * 36;
358 double * restrict HRR_INT__s_s_h_d = INT__s_s_h_d + real_abcd * 126;
359
360 // form INT__s_s_h_p
361 ostei_general_hrr_L(0, 0, 5, 1, hCD, HRR_INT__s_s_i_s, HRR_INT__s_s_h_s, HRR_INT__s_s_h_p);
362
363 // form INT__s_s_i_p
364 ostei_general_hrr_L(0, 0, 6, 1, hCD, HRR_INT__s_s_k_s, HRR_INT__s_s_i_s, HRR_INT__s_s_i_p);
365
366 // form INT__s_s_h_d
367 ostei_general_hrr_L(0, 0, 5, 2, hCD, HRR_INT__s_s_i_p, HRR_INT__s_s_h_p, HRR_INT__s_s_h_d);
368
369
370 } // close HRR loop
371
372
373 } // close loop cdbatch
374
375 istart = iend;
376 } // close loop over ab
377
378 return P.nshell12_clip * Q.nshell12_clip;
379 }
380
ostei_s_s_d_h(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__s_s_d_h)381 int ostei_s_s_d_h(struct simint_multi_shellpair const P,
382 struct simint_multi_shellpair const Q,
383 double screen_tol,
384 double * const restrict work,
385 double * const restrict INT__s_s_d_h)
386 {
387 double Q_AB[3*Q.nshell12];
388 struct simint_multi_shellpair Q_tmp = Q;
389 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
390 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
391 Q_tmp.AB_x = Q_AB;
392 Q_tmp.AB_y = Q_AB + Q.nshell12;
393 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
394
395 for(int i = 0; i < Q.nshell12; i++)
396 {
397 Q_tmp.AB_x[i] = -Q.AB_x[i];
398 Q_tmp.AB_y[i] = -Q.AB_y[i];
399 Q_tmp.AB_z[i] = -Q.AB_z[i];
400 }
401
402 int ret = ostei_s_s_h_d(P, Q_tmp, screen_tol, work, INT__s_s_d_h);
403 double buffer[126] SIMINT_ALIGN_ARRAY_DBL;
404
405 for(int q = 0; q < ret; q++)
406 {
407 int idx = 0;
408 for(int a = 0; a < 1; ++a)
409 for(int b = 0; b < 1; ++b)
410 for(int c = 0; c < 6; ++c)
411 for(int d = 0; d < 21; ++d)
412 buffer[idx++] = INT__s_s_d_h[q*126+a*126+b*126+d*6+c];
413
414 memcpy(INT__s_s_d_h+q*126, buffer, 126*sizeof(double));
415 }
416
417 return ret;
418 }
419
420