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_d_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__h_d_s_s)8 int ostei_h_d_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__h_d_s_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__h_d_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__h_s_s_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__i_s_s_s = work + (SIMINT_NSHELL_SIMD * 21);
30 double * const INT__k_s_s_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__p_s_s_s = primwork + 8;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 29;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 65;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 115;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 175;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 238;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 294;
40 double * const hrrwork = (double *)(primwork + 330);
41 double * const HRR_INT__h_p_s_s = hrrwork + 0;
42 double * const HRR_INT__i_p_s_s = 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__h_s_s_s = INT__h_s_s_s + abcd * 21;
96 double * restrict PRIM_PTR_INT__i_s_s_s = INT__i_s_s_s + abcd * 28;
97 double * restrict PRIM_PTR_INT__k_s_s_s = INT__k_s_s_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 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
107
108 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
109 {
110 // calculate the shell offsets
111 // these are the offset from the shell pointed to by cd
112 // for each element
113 int shelloffsets[SIMINT_SIMD_LEN] = {0};
114 int lastoffset = 0;
115 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
116
117 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
118 {
119 // Handle if the first element of the vector is a new shell
120 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
121 {
122 nprim_icd += Q.nprim12[cd + (++icd)];
123 PRIM_PTR_INT__h_s_s_s += 21;
124 PRIM_PTR_INT__i_s_s_s += 28;
125 PRIM_PTR_INT__k_s_s_s += 36;
126 }
127 iprimcd++;
128 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
129 {
130 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
131 {
132 shelloffsets[n] = shelloffsets[n-1] + 1;
133 lastoffset++;
134 nprim_icd += Q.nprim12[cd + (++icd)];
135 }
136 else
137 shelloffsets[n] = shelloffsets[n-1];
138 iprimcd++;
139 }
140 }
141 else
142 iprimcd += SIMINT_SIMD_LEN;
143
144 // Do we have to compute this vector (or has it been screened out)?
145 // (not_screened != 0 means we have to do this vector)
146 if(check_screen)
147 {
148 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
149 if(vmax < screen_tol)
150 {
151 PRIM_PTR_INT__h_s_s_s += lastoffset*21;
152 PRIM_PTR_INT__i_s_s_s += lastoffset*28;
153 PRIM_PTR_INT__k_s_s_s += lastoffset*36;
154 continue;
155 }
156 }
157
158 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
159 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
160 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
161 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
162
163
164 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
165 SIMINT_DBLTYPE PQ[3];
166 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
167 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
168 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
169 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
170 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
171 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
172
173 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
174 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
175 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
176 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
177 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
178 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
179
180 // NOTE: Minus sign!
181 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
182 SIMINT_DBLTYPE aop_PQ[3];
183 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
184 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
185 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
186
187
188 //////////////////////////////////////////////
189 // Fjt function section
190 // Maximum v value: 7
191 //////////////////////////////////////////////
192 // The parameter to the Fjt function
193 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
194
195
196 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
197
198
199 boys_F_split(PRIM_INT__s_s_s_s, F_x, 7);
200 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
201 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
202 for(n = 0; n <= 7; n++)
203 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
204
205 //////////////////////////////////////////////
206 // Primitive integrals: Vertical recurrance
207 //////////////////////////////////////////////
208
209 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
210 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
211 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
212 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
213 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
214 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
215
216
217
218 // Forming PRIM_INT__p_s_s_s[7 * 3];
219 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
220 {
221
222 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
223 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]);
224
225 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
226 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]);
227
228 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
229 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]);
230
231 }
232
233
234
235 // Forming PRIM_INT__d_s_s_s[6 * 6];
236 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
237 {
238
239 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
240 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]);
241 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]);
242
243 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
244 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]);
245 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]);
246
247 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
248 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]);
249 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]);
250
251 }
252
253
254
255 // Forming PRIM_INT__f_s_s_s[5 * 10];
256 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
257 {
258
259 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
260 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]);
261 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]);
262
263 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
264 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]);
265
266 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
267 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]);
268
269 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
270 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]);
271 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]);
272
273 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
274 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]);
275
276 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
277 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]);
278 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]);
279
280 }
281
282
283 VRR_I_g_s_s_s(
284 PRIM_INT__g_s_s_s,
285 PRIM_INT__f_s_s_s,
286 PRIM_INT__d_s_s_s,
287 P_PA,
288 a_over_p,
289 aop_PQ,
290 one_over_2p,
291 4);
292
293
294 VRR_I_h_s_s_s(
295 PRIM_INT__h_s_s_s,
296 PRIM_INT__g_s_s_s,
297 PRIM_INT__f_s_s_s,
298 P_PA,
299 a_over_p,
300 aop_PQ,
301 one_over_2p,
302 3);
303
304
305 ostei_general_vrr1_I(6, 2,
306 one_over_2p, a_over_p, aop_PQ, P_PA,
307 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
308
309
310 ostei_general_vrr1_I(7, 1,
311 one_over_2p, a_over_p, aop_PQ, P_PA,
312 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
313
314
315
316
317 ////////////////////////////////////
318 // Accumulate contracted integrals
319 ////////////////////////////////////
320 if(lastoffset == 0)
321 {
322 contract_all(21, PRIM_INT__h_s_s_s, PRIM_PTR_INT__h_s_s_s);
323 contract_all(28, PRIM_INT__i_s_s_s, PRIM_PTR_INT__i_s_s_s);
324 contract_all(36, PRIM_INT__k_s_s_s, PRIM_PTR_INT__k_s_s_s);
325 }
326 else
327 {
328 contract(21, shelloffsets, PRIM_INT__h_s_s_s, PRIM_PTR_INT__h_s_s_s);
329 contract(28, shelloffsets, PRIM_INT__i_s_s_s, PRIM_PTR_INT__i_s_s_s);
330 contract(36, shelloffsets, PRIM_INT__k_s_s_s, PRIM_PTR_INT__k_s_s_s);
331 PRIM_PTR_INT__h_s_s_s += lastoffset*21;
332 PRIM_PTR_INT__i_s_s_s += lastoffset*28;
333 PRIM_PTR_INT__k_s_s_s += lastoffset*36;
334 }
335
336 } // close loop over j
337 } // close loop over i
338
339 //Advance to the next batch
340 jstart = SIMINT_SIMD_ROUND(jend);
341
342 //////////////////////////////////////////////
343 // Contracted integrals: Horizontal recurrance
344 //////////////////////////////////////////////
345
346
347 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
348
349
350 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
351 {
352
353 // set up HRR pointers
354 double const * restrict HRR_INT__h_s_s_s = INT__h_s_s_s + abcd * 21;
355 double const * restrict HRR_INT__i_s_s_s = INT__i_s_s_s + abcd * 28;
356 double const * restrict HRR_INT__k_s_s_s = INT__k_s_s_s + abcd * 36;
357 double * restrict HRR_INT__h_d_s_s = INT__h_d_s_s + real_abcd * 126;
358
359 // form INT__h_p_s_s
360 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);
361
362 // form INT__i_p_s_s
363 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);
364
365 // form INT__h_d_s_s
366 ostei_general_hrr_J(5, 2, 0, 0, hAB, HRR_INT__i_p_s_s, HRR_INT__h_p_s_s, HRR_INT__h_d_s_s);
367
368
369 } // close HRR loop
370
371
372 } // close loop cdbatch
373
374 istart = iend;
375 } // close loop over ab
376
377 return P.nshell12_clip * Q.nshell12_clip;
378 }
379
ostei_d_h_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__d_h_s_s)380 int ostei_d_h_s_s(struct simint_multi_shellpair const P,
381 struct simint_multi_shellpair const Q,
382 double screen_tol,
383 double * const restrict work,
384 double * const restrict INT__d_h_s_s)
385 {
386 double P_AB[3*P.nshell12];
387 struct simint_multi_shellpair P_tmp = P;
388 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
389 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
390 P_tmp.AB_x = P_AB;
391 P_tmp.AB_y = P_AB + P.nshell12;
392 P_tmp.AB_z = P_AB + 2*P.nshell12;
393
394 for(int i = 0; i < P.nshell12; i++)
395 {
396 P_tmp.AB_x[i] = -P.AB_x[i];
397 P_tmp.AB_y[i] = -P.AB_y[i];
398 P_tmp.AB_z[i] = -P.AB_z[i];
399 }
400
401 int ret = ostei_h_d_s_s(P_tmp, Q, screen_tol, work, INT__d_h_s_s);
402 double buffer[126] SIMINT_ALIGN_ARRAY_DBL;
403
404 for(int q = 0; q < ret; q++)
405 {
406 int idx = 0;
407 for(int a = 0; a < 6; ++a)
408 for(int b = 0; b < 21; ++b)
409 for(int c = 0; c < 1; ++c)
410 for(int d = 0; d < 1; ++d)
411 buffer[idx++] = INT__d_h_s_s[q*126+b*6+a*1+c*1+d];
412
413 memcpy(INT__d_h_s_s+q*126, buffer, 126*sizeof(double));
414 }
415
416 return ret;
417 }
418
419