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_s_d_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_s_d_s)8 int ostei_h_s_d_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_s_d_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__h_s_d_s);
17 memset(INT__h_s_d_s, 0, P.nshell12_clip * Q.nshell12_clip * 126 * 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 + 8;
31 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 29;
32 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 65;
33 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 115;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 175;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 265;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 328;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 454;
38 double * const hrrwork = (double *)(primwork + 580);
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 one_half = SIMINT_DBLSET1(0.5);
48
49
50 ////////////////////////////////////////
51 // Loop over shells and primitives
52 ////////////////////////////////////////
53
54 abcd = 0;
55 istart = 0;
56 for(ab = 0; ab < P.nshell12_clip; ++ab)
57 {
58 const int iend = istart + P.nprim12[ab];
59
60 cd = 0;
61 jstart = 0;
62
63 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
64 {
65 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
66 int jend = jstart;
67 for(i = 0; i < nshellbatch; i++)
68 jend += Q.nprim12[cd+i];
69
70
71 for(i = istart; i < iend; ++i)
72 {
73 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
74
75 if(check_screen)
76 {
77 // Skip this whole thing if always insignificant
78 if((P.screen[i] * Q.screen_max) < screen_tol)
79 continue;
80 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
81 }
82
83 icd = 0;
84 iprimcd = 0;
85 nprim_icd = Q.nprim12[cd];
86 double * restrict PRIM_PTR_INT__h_s_d_s = INT__h_s_d_s + abcd * 126;
87
88
89
90 // Load these one per loop over i
91 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
92 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
93 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
94
95 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
96
97 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
98 {
99 // calculate the shell offsets
100 // these are the offset from the shell pointed to by cd
101 // for each element
102 int shelloffsets[SIMINT_SIMD_LEN] = {0};
103 int lastoffset = 0;
104 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
105
106 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
107 {
108 // Handle if the first element of the vector is a new shell
109 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
110 {
111 nprim_icd += Q.nprim12[cd + (++icd)];
112 PRIM_PTR_INT__h_s_d_s += 126;
113 }
114 iprimcd++;
115 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
116 {
117 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
118 {
119 shelloffsets[n] = shelloffsets[n-1] + 1;
120 lastoffset++;
121 nprim_icd += Q.nprim12[cd + (++icd)];
122 }
123 else
124 shelloffsets[n] = shelloffsets[n-1];
125 iprimcd++;
126 }
127 }
128 else
129 iprimcd += SIMINT_SIMD_LEN;
130
131 // Do we have to compute this vector (or has it been screened out)?
132 // (not_screened != 0 means we have to do this vector)
133 if(check_screen)
134 {
135 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
136 if(vmax < screen_tol)
137 {
138 PRIM_PTR_INT__h_s_d_s += lastoffset*126;
139 continue;
140 }
141 }
142
143 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
144 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
145 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
146 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
147
148
149 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
150 SIMINT_DBLTYPE PQ[3];
151 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
152 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
153 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
154 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
155 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
156 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
157
158 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
159 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
160 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
161 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
162 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
163 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
164 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
165
166 // NOTE: Minus sign!
167 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
168 SIMINT_DBLTYPE aop_PQ[3];
169 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
170 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
171 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
172
173 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
174 SIMINT_DBLTYPE aoq_PQ[3];
175 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
176 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
177 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
178 // Put a minus sign here so we don't have to in RR routines
179 a_over_q = SIMINT_NEG(a_over_q);
180
181
182 //////////////////////////////////////////////
183 // Fjt function section
184 // Maximum v value: 7
185 //////////////////////////////////////////////
186 // The parameter to the Fjt function
187 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
188
189
190 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
191
192
193 boys_F_split(PRIM_INT__s_s_s_s, F_x, 7);
194 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
195 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
196 for(n = 0; n <= 7; n++)
197 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
198
199 //////////////////////////////////////////////
200 // Primitive integrals: Vertical recurrance
201 //////////////////////////////////////////////
202
203 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
204 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
205 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
206 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
207 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
208 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
209 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
210 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
211 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
212 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
213
214
215
216 // Forming PRIM_INT__p_s_s_s[7 * 3];
217 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
218 {
219
220 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
221 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]);
222
223 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
224 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]);
225
226 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
227 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]);
228
229 }
230
231
232
233 // Forming PRIM_INT__d_s_s_s[6 * 6];
234 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
235 {
236
237 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
238 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]);
239 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]);
240
241 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
242 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]);
243
244 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
245 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]);
246 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]);
247
248 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
249 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]);
250 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]);
251
252 }
253
254
255
256 // Forming PRIM_INT__f_s_s_s[5 * 10];
257 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
258 {
259
260 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
261 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]);
262 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]);
263
264 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
265 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]);
266
267 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
268 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]);
269
270 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
271 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]);
272
273 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
274 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]);
275
276 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
277 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]);
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 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
284 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]);
285
286 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
287 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]);
288
289 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
290 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]);
291 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]);
292
293 }
294
295
296 VRR_I_g_s_s_s(
297 PRIM_INT__g_s_s_s,
298 PRIM_INT__f_s_s_s,
299 PRIM_INT__d_s_s_s,
300 P_PA,
301 a_over_p,
302 aop_PQ,
303 one_over_2p,
304 4);
305
306
307 VRR_I_h_s_s_s(
308 PRIM_INT__h_s_s_s,
309 PRIM_INT__g_s_s_s,
310 PRIM_INT__f_s_s_s,
311 P_PA,
312 a_over_p,
313 aop_PQ,
314 one_over_2p,
315 3);
316
317
318 ostei_general_vrr_K(5, 0, 1, 0, 2,
319 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
320 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
321
322
323 VRR_K_g_s_p_s(
324 PRIM_INT__g_s_p_s,
325 PRIM_INT__g_s_s_s,
326 PRIM_INT__f_s_s_s,
327 Q_PA,
328 aoq_PQ,
329 one_over_2pq,
330 2);
331
332
333 ostei_general_vrr_K(5, 0, 2, 0, 1,
334 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
335 PRIM_INT__h_s_p_s, PRIM_INT__h_s_s_s, NULL, PRIM_INT__g_s_p_s, NULL, PRIM_INT__h_s_d_s);
336
337
338
339
340 ////////////////////////////////////
341 // Accumulate contracted integrals
342 ////////////////////////////////////
343 if(lastoffset == 0)
344 {
345 contract_all(126, PRIM_INT__h_s_d_s, PRIM_PTR_INT__h_s_d_s);
346 }
347 else
348 {
349 contract(126, shelloffsets, PRIM_INT__h_s_d_s, PRIM_PTR_INT__h_s_d_s);
350 PRIM_PTR_INT__h_s_d_s += lastoffset*126;
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 abcd += nshellbatch;
359
360 } // close loop cdbatch
361
362 istart = iend;
363 } // close loop over ab
364
365 return P.nshell12_clip * Q.nshell12_clip;
366 }
367
ostei_s_h_d_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_h_d_s)368 int ostei_s_h_d_s(struct simint_multi_shellpair const P,
369 struct simint_multi_shellpair const Q,
370 double screen_tol,
371 double * const restrict work,
372 double * const restrict INT__s_h_d_s)
373 {
374 double P_AB[3*P.nshell12];
375 struct simint_multi_shellpair P_tmp = P;
376 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
377 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
378 P_tmp.AB_x = P_AB;
379 P_tmp.AB_y = P_AB + P.nshell12;
380 P_tmp.AB_z = P_AB + 2*P.nshell12;
381
382 for(int i = 0; i < P.nshell12; i++)
383 {
384 P_tmp.AB_x[i] = -P.AB_x[i];
385 P_tmp.AB_y[i] = -P.AB_y[i];
386 P_tmp.AB_z[i] = -P.AB_z[i];
387 }
388
389 int ret = ostei_h_s_d_s(P_tmp, Q, screen_tol, work, INT__s_h_d_s);
390
391 return ret;
392 }
393
ostei_h_s_s_d(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__h_s_s_d)394 int ostei_h_s_s_d(struct simint_multi_shellpair const P,
395 struct simint_multi_shellpair const Q,
396 double screen_tol,
397 double * const restrict work,
398 double * const restrict INT__h_s_s_d)
399 {
400 double Q_AB[3*Q.nshell12];
401 struct simint_multi_shellpair Q_tmp = Q;
402 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
403 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
404 Q_tmp.AB_x = Q_AB;
405 Q_tmp.AB_y = Q_AB + Q.nshell12;
406 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
407
408 for(int i = 0; i < Q.nshell12; i++)
409 {
410 Q_tmp.AB_x[i] = -Q.AB_x[i];
411 Q_tmp.AB_y[i] = -Q.AB_y[i];
412 Q_tmp.AB_z[i] = -Q.AB_z[i];
413 }
414
415 int ret = ostei_h_s_d_s(P, Q_tmp, screen_tol, work, INT__h_s_s_d);
416
417 return ret;
418 }
419
ostei_s_h_s_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_h_s_d)420 int ostei_s_h_s_d(struct simint_multi_shellpair const P,
421 struct simint_multi_shellpair const Q,
422 double screen_tol,
423 double * const restrict work,
424 double * const restrict INT__s_h_s_d)
425 {
426 double P_AB[3*P.nshell12];
427 struct simint_multi_shellpair P_tmp = P;
428 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
429 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
430 P_tmp.AB_x = P_AB;
431 P_tmp.AB_y = P_AB + P.nshell12;
432 P_tmp.AB_z = P_AB + 2*P.nshell12;
433
434 for(int i = 0; i < P.nshell12; i++)
435 {
436 P_tmp.AB_x[i] = -P.AB_x[i];
437 P_tmp.AB_y[i] = -P.AB_y[i];
438 P_tmp.AB_z[i] = -P.AB_z[i];
439 }
440
441 double Q_AB[3*Q.nshell12];
442 struct simint_multi_shellpair Q_tmp = Q;
443 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
444 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
445 Q_tmp.AB_x = Q_AB;
446 Q_tmp.AB_y = Q_AB + Q.nshell12;
447 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
448
449 for(int i = 0; i < Q.nshell12; i++)
450 {
451 Q_tmp.AB_x[i] = -Q.AB_x[i];
452 Q_tmp.AB_y[i] = -Q.AB_y[i];
453 Q_tmp.AB_z[i] = -Q.AB_z[i];
454 }
455
456 int ret = ostei_h_s_d_s(P_tmp, Q_tmp, screen_tol, work, INT__s_h_s_d);
457
458 return ret;
459 }
460
461