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_k_s_p_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__k_s_p_s)8 int ostei_k_s_p_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__k_s_p_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__k_s_p_s);
17 memset(INT__k_s_p_s, 0, P.nshell12_clip * Q.nshell12_clip * 108 * sizeof(double));
18
19 int ab, cd, abcd;
20 int istart, jstart;
21 int iprimcd, nprim_icd, icd;
22 const int check_screen = (screen_tol > 0.0);
23 int i, j;
24 int n;
25 int not_screened;
26
27 // partition workspace
28 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*0);
29 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
30 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_s_s = primwork + 9;
31 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 33;
32 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 75;
33 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 135;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 210;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 294;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 378;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 450;
38 double * const hrrwork = (double *)(primwork + 558);
39
40
41 // Create constants
42 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
43 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
44 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
45 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
46 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
47 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
48 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
49 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
50
51
52 ////////////////////////////////////////
53 // Loop over shells and primitives
54 ////////////////////////////////////////
55
56 abcd = 0;
57 istart = 0;
58 for(ab = 0; ab < P.nshell12_clip; ++ab)
59 {
60 const int iend = istart + P.nprim12[ab];
61
62 cd = 0;
63 jstart = 0;
64
65 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
66 {
67 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
68 int jend = jstart;
69 for(i = 0; i < nshellbatch; i++)
70 jend += Q.nprim12[cd+i];
71
72
73 for(i = istart; i < iend; ++i)
74 {
75 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
76
77 if(check_screen)
78 {
79 // Skip this whole thing if always insignificant
80 if((P.screen[i] * Q.screen_max) < screen_tol)
81 continue;
82 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
83 }
84
85 icd = 0;
86 iprimcd = 0;
87 nprim_icd = Q.nprim12[cd];
88 double * restrict PRIM_PTR_INT__k_s_p_s = INT__k_s_p_s + abcd * 108;
89
90
91
92 // Load these one per loop over i
93 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
94 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
95 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
96
97 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
98
99 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
100 {
101 // calculate the shell offsets
102 // these are the offset from the shell pointed to by cd
103 // for each element
104 int shelloffsets[SIMINT_SIMD_LEN] = {0};
105 int lastoffset = 0;
106 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
107
108 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
109 {
110 // Handle if the first element of the vector is a new shell
111 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
112 {
113 nprim_icd += Q.nprim12[cd + (++icd)];
114 PRIM_PTR_INT__k_s_p_s += 108;
115 }
116 iprimcd++;
117 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
118 {
119 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
120 {
121 shelloffsets[n] = shelloffsets[n-1] + 1;
122 lastoffset++;
123 nprim_icd += Q.nprim12[cd + (++icd)];
124 }
125 else
126 shelloffsets[n] = shelloffsets[n-1];
127 iprimcd++;
128 }
129 }
130 else
131 iprimcd += SIMINT_SIMD_LEN;
132
133 // Do we have to compute this vector (or has it been screened out)?
134 // (not_screened != 0 means we have to do this vector)
135 if(check_screen)
136 {
137 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
138 if(vmax < screen_tol)
139 {
140 PRIM_PTR_INT__k_s_p_s += lastoffset*108;
141 continue;
142 }
143 }
144
145 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
146 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
147 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
148 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
149
150
151 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
152 SIMINT_DBLTYPE PQ[3];
153 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
154 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
155 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
156 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
157 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
158 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
159
160 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
161 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
162 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
163 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
164 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
165 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
166 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
167
168 // NOTE: Minus sign!
169 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
170 SIMINT_DBLTYPE aop_PQ[3];
171 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
172 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
173 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
174
175 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
176 SIMINT_DBLTYPE aoq_PQ[3];
177 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
178 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
179 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
180 // Put a minus sign here so we don't have to in RR routines
181 a_over_q = SIMINT_NEG(a_over_q);
182
183
184 //////////////////////////////////////////////
185 // Fjt function section
186 // Maximum v value: 8
187 //////////////////////////////////////////////
188 // The parameter to the Fjt function
189 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
190
191
192 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
193
194
195 boys_F_split(PRIM_INT__s_s_s_s, F_x, 8);
196 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
197 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
198 for(n = 0; n <= 8; n++)
199 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
200
201 //////////////////////////////////////////////
202 // Primitive integrals: Vertical recurrance
203 //////////////////////////////////////////////
204
205 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
206 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
207 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
208 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
209 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
210 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
211 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
212 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
213 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
214 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
215 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
216 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
217 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
218
219
220
221 // Forming PRIM_INT__p_s_s_s[8 * 3];
222 for(n = 0; n < 8; ++n) // loop over orders of auxiliary function
223 {
224
225 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
226 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]);
227
228 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
229 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]);
230
231 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
232 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]);
233
234 }
235
236
237
238 // Forming PRIM_INT__d_s_s_s[7 * 6];
239 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
240 {
241
242 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
243 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]);
244 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]);
245
246 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
247 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]);
248 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]);
249
250 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
251 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]);
252 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]);
253
254 }
255
256
257
258 // Forming PRIM_INT__f_s_s_s[6 * 10];
259 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
260 {
261
262 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
263 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]);
264 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]);
265
266 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
267 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]);
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 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
274 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]);
275 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]);
276
277 }
278
279
280 VRR_I_g_s_s_s(
281 PRIM_INT__g_s_s_s,
282 PRIM_INT__f_s_s_s,
283 PRIM_INT__d_s_s_s,
284 P_PA,
285 a_over_p,
286 aop_PQ,
287 one_over_2p,
288 5);
289
290
291 VRR_I_h_s_s_s(
292 PRIM_INT__h_s_s_s,
293 PRIM_INT__g_s_s_s,
294 PRIM_INT__f_s_s_s,
295 P_PA,
296 a_over_p,
297 aop_PQ,
298 one_over_2p,
299 4);
300
301
302 ostei_general_vrr1_I(6, 3,
303 one_over_2p, a_over_p, aop_PQ, P_PA,
304 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
305
306
307 ostei_general_vrr1_I(7, 2,
308 one_over_2p, a_over_p, aop_PQ, P_PA,
309 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
310
311
312 ostei_general_vrr_K(7, 0, 1, 0, 1,
313 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
314 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
315
316
317
318
319 ////////////////////////////////////
320 // Accumulate contracted integrals
321 ////////////////////////////////////
322 if(lastoffset == 0)
323 {
324 contract_all(108, PRIM_INT__k_s_p_s, PRIM_PTR_INT__k_s_p_s);
325 }
326 else
327 {
328 contract(108, shelloffsets, PRIM_INT__k_s_p_s, PRIM_PTR_INT__k_s_p_s);
329 PRIM_PTR_INT__k_s_p_s += lastoffset*108;
330 }
331
332 } // close loop over j
333 } // close loop over i
334
335 //Advance to the next batch
336 jstart = SIMINT_SIMD_ROUND(jend);
337 abcd += nshellbatch;
338
339 } // close loop cdbatch
340
341 istart = iend;
342 } // close loop over ab
343
344 return P.nshell12_clip * Q.nshell12_clip;
345 }
346
ostei_s_k_p_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__s_k_p_s)347 int ostei_s_k_p_s(struct simint_multi_shellpair const P,
348 struct simint_multi_shellpair const Q,
349 double screen_tol,
350 double * const restrict work,
351 double * const restrict INT__s_k_p_s)
352 {
353 double P_AB[3*P.nshell12];
354 struct simint_multi_shellpair P_tmp = P;
355 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
356 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
357 P_tmp.AB_x = P_AB;
358 P_tmp.AB_y = P_AB + P.nshell12;
359 P_tmp.AB_z = P_AB + 2*P.nshell12;
360
361 for(int i = 0; i < P.nshell12; i++)
362 {
363 P_tmp.AB_x[i] = -P.AB_x[i];
364 P_tmp.AB_y[i] = -P.AB_y[i];
365 P_tmp.AB_z[i] = -P.AB_z[i];
366 }
367
368 int ret = ostei_k_s_p_s(P_tmp, Q, screen_tol, work, INT__s_k_p_s);
369
370 return ret;
371 }
372
ostei_k_s_s_p(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__k_s_s_p)373 int ostei_k_s_s_p(struct simint_multi_shellpair const P,
374 struct simint_multi_shellpair const Q,
375 double screen_tol,
376 double * const restrict work,
377 double * const restrict INT__k_s_s_p)
378 {
379 double Q_AB[3*Q.nshell12];
380 struct simint_multi_shellpair Q_tmp = Q;
381 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
382 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
383 Q_tmp.AB_x = Q_AB;
384 Q_tmp.AB_y = Q_AB + Q.nshell12;
385 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
386
387 for(int i = 0; i < Q.nshell12; i++)
388 {
389 Q_tmp.AB_x[i] = -Q.AB_x[i];
390 Q_tmp.AB_y[i] = -Q.AB_y[i];
391 Q_tmp.AB_z[i] = -Q.AB_z[i];
392 }
393
394 int ret = ostei_k_s_p_s(P, Q_tmp, screen_tol, work, INT__k_s_s_p);
395
396 return ret;
397 }
398
ostei_s_k_s_p(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__s_k_s_p)399 int ostei_s_k_s_p(struct simint_multi_shellpair const P,
400 struct simint_multi_shellpair const Q,
401 double screen_tol,
402 double * const restrict work,
403 double * const restrict INT__s_k_s_p)
404 {
405 double P_AB[3*P.nshell12];
406 struct simint_multi_shellpair P_tmp = P;
407 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
408 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
409 P_tmp.AB_x = P_AB;
410 P_tmp.AB_y = P_AB + P.nshell12;
411 P_tmp.AB_z = P_AB + 2*P.nshell12;
412
413 for(int i = 0; i < P.nshell12; i++)
414 {
415 P_tmp.AB_x[i] = -P.AB_x[i];
416 P_tmp.AB_y[i] = -P.AB_y[i];
417 P_tmp.AB_z[i] = -P.AB_z[i];
418 }
419
420 double Q_AB[3*Q.nshell12];
421 struct simint_multi_shellpair Q_tmp = Q;
422 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
423 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
424 Q_tmp.AB_x = Q_AB;
425 Q_tmp.AB_y = Q_AB + Q.nshell12;
426 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
427
428 for(int i = 0; i < Q.nshell12; i++)
429 {
430 Q_tmp.AB_x[i] = -Q.AB_x[i];
431 Q_tmp.AB_y[i] = -Q.AB_y[i];
432 Q_tmp.AB_z[i] = -Q.AB_z[i];
433 }
434
435 int ret = ostei_k_s_p_s(P_tmp, Q_tmp, screen_tol, work, INT__s_k_s_p);
436
437 return ret;
438 }
439
440