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_g_d_f_s(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_d_f_s)8 int ostei_g_d_f_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__g_d_f_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__g_d_f_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__g_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__h_s_f_s = work + (SIMINT_NSHELL_SIMD * 150);
30 double * const INT__i_s_f_s = work + (SIMINT_NSHELL_SIMD * 360);
31 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*640);
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 + 10;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 37;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_p_s = primwork + 85;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 139;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 209;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_d_s = primwork + 299;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 419;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 509;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 644;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_f_s = primwork + 824;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 974;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 1079;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 1268;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 1520;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 1730;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 1842;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 2094;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 2430;
51 double * const hrrwork = (double *)(primwork + 2710);
52 double * const HRR_INT__g_p_f_s = hrrwork + 0;
53 double * const HRR_INT__h_p_f_s = hrrwork + 450;
54
55
56 // Create constants
57 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
58 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
59 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
60 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
61 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
62 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
63 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
64
65
66 ////////////////////////////////////////
67 // Loop over shells and primitives
68 ////////////////////////////////////////
69
70 real_abcd = 0;
71 istart = 0;
72 for(ab = 0; ab < P.nshell12_clip; ++ab)
73 {
74 const int iend = istart + P.nprim12[ab];
75
76 cd = 0;
77 jstart = 0;
78
79 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
80 {
81 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
82 int jend = jstart;
83 for(i = 0; i < nshellbatch; i++)
84 jend += Q.nprim12[cd+i];
85
86 // Clear the beginning of the workspace (where we are accumulating integrals)
87 memset(work, 0, SIMINT_NSHELL_SIMD * 640 * sizeof(double));
88 abcd = 0;
89
90
91 for(i = istart; i < iend; ++i)
92 {
93 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
94
95 if(check_screen)
96 {
97 // Skip this whole thing if always insignificant
98 if((P.screen[i] * Q.screen_max) < screen_tol)
99 continue;
100 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
101 }
102
103 icd = 0;
104 iprimcd = 0;
105 nprim_icd = Q.nprim12[cd];
106 double * restrict PRIM_PTR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
107 double * restrict PRIM_PTR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
108 double * restrict PRIM_PTR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
109
110
111
112 // Load these one per loop over i
113 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
114 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
115 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
116
117 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
118
119 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
120 {
121 // calculate the shell offsets
122 // these are the offset from the shell pointed to by cd
123 // for each element
124 int shelloffsets[SIMINT_SIMD_LEN] = {0};
125 int lastoffset = 0;
126 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
127
128 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
129 {
130 // Handle if the first element of the vector is a new shell
131 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
132 {
133 nprim_icd += Q.nprim12[cd + (++icd)];
134 PRIM_PTR_INT__g_s_f_s += 150;
135 PRIM_PTR_INT__h_s_f_s += 210;
136 PRIM_PTR_INT__i_s_f_s += 280;
137 }
138 iprimcd++;
139 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
140 {
141 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
142 {
143 shelloffsets[n] = shelloffsets[n-1] + 1;
144 lastoffset++;
145 nprim_icd += Q.nprim12[cd + (++icd)];
146 }
147 else
148 shelloffsets[n] = shelloffsets[n-1];
149 iprimcd++;
150 }
151 }
152 else
153 iprimcd += SIMINT_SIMD_LEN;
154
155 // Do we have to compute this vector (or has it been screened out)?
156 // (not_screened != 0 means we have to do this vector)
157 if(check_screen)
158 {
159 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
160 if(vmax < screen_tol)
161 {
162 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
163 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
164 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
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 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
191
192 // NOTE: Minus sign!
193 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
194 SIMINT_DBLTYPE aop_PQ[3];
195 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
196 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
197 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
198
199 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
200 SIMINT_DBLTYPE aoq_PQ[3];
201 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
202 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
203 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
204 // Put a minus sign here so we don't have to in RR routines
205 a_over_q = SIMINT_NEG(a_over_q);
206
207
208 //////////////////////////////////////////////
209 // Fjt function section
210 // Maximum v value: 9
211 //////////////////////////////////////////////
212 // The parameter to the Fjt function
213 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
214
215
216 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
217
218
219 boys_F_split(PRIM_INT__s_s_s_s, F_x, 9);
220 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
221 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
222 for(n = 0; n <= 9; n++)
223 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
224
225 //////////////////////////////////////////////
226 // Primitive integrals: Vertical recurrance
227 //////////////////////////////////////////////
228
229 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
230 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
231 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
232 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
233 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
234 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
235 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
236 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
237 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
238 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
239 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
240 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
241 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
242
243
244
245 // Forming PRIM_INT__p_s_s_s[9 * 3];
246 for(n = 0; n < 9; ++n) // loop over orders of auxiliary function
247 {
248
249 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
250 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]);
251
252 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
253 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]);
254
255 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
256 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]);
257
258 }
259
260
261
262 // Forming PRIM_INT__d_s_s_s[8 * 6];
263 for(n = 0; n < 8; ++n) // loop over orders of auxiliary function
264 {
265
266 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
267 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]);
268 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]);
269
270 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
271 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]);
272
273 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
274 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_s_s[n * 6 + 2]);
275
276 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
277 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]);
278 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]);
279
280 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
281 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_s_s[n * 6 + 4]);
282
283 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
284 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]);
285 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]);
286
287 }
288
289
290
291 // Forming PRIM_INT__f_s_s_s[7 * 10];
292 for(n = 0; n < 7; ++n) // loop over orders of auxiliary function
293 {
294
295 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
296 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]);
297 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]);
298
299 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
300 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]);
301
302 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
303 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]);
304
305 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
306 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]);
307
308 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
309 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]);
310
311 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
312 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]);
313
314 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
315 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]);
316 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]);
317
318 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
319 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]);
320
321 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
322 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]);
323
324 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
325 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]);
326 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]);
327
328 }
329
330
331 VRR_I_g_s_s_s(
332 PRIM_INT__g_s_s_s,
333 PRIM_INT__f_s_s_s,
334 PRIM_INT__d_s_s_s,
335 P_PA,
336 a_over_p,
337 aop_PQ,
338 one_over_2p,
339 6);
340
341
342 VRR_K_g_s_p_s(
343 PRIM_INT__g_s_p_s,
344 PRIM_INT__g_s_s_s,
345 PRIM_INT__f_s_s_s,
346 Q_PA,
347 aoq_PQ,
348 one_over_2pq,
349 3);
350
351
352 VRR_K_f_s_p_s(
353 PRIM_INT__f_s_p_s,
354 PRIM_INT__f_s_s_s,
355 PRIM_INT__d_s_s_s,
356 Q_PA,
357 aoq_PQ,
358 one_over_2pq,
359 3);
360
361
362 ostei_general_vrr_K(4, 0, 2, 0, 2,
363 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
364 PRIM_INT__g_s_p_s, PRIM_INT__g_s_s_s, NULL, PRIM_INT__f_s_p_s, NULL, PRIM_INT__g_s_d_s);
365
366
367
368 // Forming PRIM_INT__d_s_p_s[3 * 18];
369 for(n = 0; n < 3; ++n) // loop over orders of auxiliary function
370 {
371
372 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
373 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
374 PRIM_INT__d_s_p_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 0]);
375
376 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
377 PRIM_INT__d_s_p_s[n * 18 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 1]);
378
379 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
380 PRIM_INT__d_s_p_s[n * 18 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 0], PRIM_INT__d_s_p_s[n * 18 + 2]);
381
382 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 1]);
383 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
384 PRIM_INT__d_s_p_s[n * 18 + 3] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 3]);
385
386 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 1]);
387 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 4]);
388 PRIM_INT__d_s_p_s[n * 18 + 4] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 4]);
389
390 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
391 PRIM_INT__d_s_p_s[n * 18 + 5] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 1], PRIM_INT__d_s_p_s[n * 18 + 5]);
392
393 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 2]);
394 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
395 PRIM_INT__d_s_p_s[n * 18 + 6] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 6]);
396
397 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 2]);
398 PRIM_INT__d_s_p_s[n * 18 + 7] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 7]);
399
400 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 2]);
401 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 2], PRIM_INT__d_s_p_s[n * 18 + 8]);
402 PRIM_INT__d_s_p_s[n * 18 + 8] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 0], PRIM_INT__d_s_p_s[n * 18 + 8]);
403
404 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
405 PRIM_INT__d_s_p_s[n * 18 + 9] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 9]);
406
407 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
408 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 10]);
409 PRIM_INT__d_s_p_s[n * 18 + 10] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 10]);
410
411 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
412 PRIM_INT__d_s_p_s[n * 18 + 11] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 3], PRIM_INT__d_s_p_s[n * 18 + 11]);
413
414 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 4]);
415 PRIM_INT__d_s_p_s[n * 18 + 12] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 12]);
416
417 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 4]);
418 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 13]);
419 PRIM_INT__d_s_p_s[n * 18 + 13] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 13]);
420
421 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 4]);
422 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 4], PRIM_INT__d_s_p_s[n * 18 + 14]);
423 PRIM_INT__d_s_p_s[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 1], PRIM_INT__d_s_p_s[n * 18 + 14]);
424
425 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_MUL(Q_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
426 PRIM_INT__d_s_p_s[n * 18 + 15] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 15]);
427
428 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_MUL(Q_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
429 PRIM_INT__d_s_p_s[n * 18 + 16] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 16]);
430
431 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_MUL(Q_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
432 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__d_s_s_s[(n+1) * 6 + 5], PRIM_INT__d_s_p_s[n * 18 + 17]);
433 PRIM_INT__d_s_p_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__p_s_s_s[(n+1) * 3 + 2], PRIM_INT__d_s_p_s[n * 18 + 17]);
434
435 }
436
437
438 VRR_K_f_s_d_s(
439 PRIM_INT__f_s_d_s,
440 PRIM_INT__f_s_p_s,
441 PRIM_INT__f_s_s_s,
442 PRIM_INT__d_s_p_s,
443 Q_PA,
444 a_over_q,
445 aoq_PQ,
446 one_over_2pq,
447 one_over_2q,
448 2);
449
450
451 ostei_general_vrr_K(4, 0, 3, 0, 1,
452 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
453 PRIM_INT__g_s_d_s, PRIM_INT__g_s_p_s, NULL, PRIM_INT__f_s_d_s, NULL, PRIM_INT__g_s_f_s);
454
455
456 VRR_I_h_s_s_s(
457 PRIM_INT__h_s_s_s,
458 PRIM_INT__g_s_s_s,
459 PRIM_INT__f_s_s_s,
460 P_PA,
461 a_over_p,
462 aop_PQ,
463 one_over_2p,
464 5);
465
466
467 ostei_general_vrr_K(5, 0, 1, 0, 3,
468 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
469 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
470
471
472 ostei_general_vrr_K(5, 0, 2, 0, 2,
473 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
474 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);
475
476
477 ostei_general_vrr_K(5, 0, 3, 0, 1,
478 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
479 PRIM_INT__h_s_d_s, PRIM_INT__h_s_p_s, NULL, PRIM_INT__g_s_d_s, NULL, PRIM_INT__h_s_f_s);
480
481
482 ostei_general_vrr1_I(6, 4,
483 one_over_2p, a_over_p, aop_PQ, P_PA,
484 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
485
486
487 ostei_general_vrr_K(6, 0, 1, 0, 3,
488 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
489 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
490
491
492 ostei_general_vrr_K(6, 0, 2, 0, 2,
493 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
494 PRIM_INT__i_s_p_s, PRIM_INT__i_s_s_s, NULL, PRIM_INT__h_s_p_s, NULL, PRIM_INT__i_s_d_s);
495
496
497 ostei_general_vrr_K(6, 0, 3, 0, 1,
498 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
499 PRIM_INT__i_s_d_s, PRIM_INT__i_s_p_s, NULL, PRIM_INT__h_s_d_s, NULL, PRIM_INT__i_s_f_s);
500
501
502
503
504 ////////////////////////////////////
505 // Accumulate contracted integrals
506 ////////////////////////////////////
507 if(lastoffset == 0)
508 {
509 contract_all(150, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
510 contract_all(210, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
511 contract_all(280, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
512 }
513 else
514 {
515 contract(150, shelloffsets, PRIM_INT__g_s_f_s, PRIM_PTR_INT__g_s_f_s);
516 contract(210, shelloffsets, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
517 contract(280, shelloffsets, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
518 PRIM_PTR_INT__g_s_f_s += lastoffset*150;
519 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
520 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
521 }
522
523 } // close loop over j
524 } // close loop over i
525
526 //Advance to the next batch
527 jstart = SIMINT_SIMD_ROUND(jend);
528
529 //////////////////////////////////////////////
530 // Contracted integrals: Horizontal recurrance
531 //////////////////////////////////////////////
532
533
534 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
535
536
537 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
538 {
539
540 // set up HRR pointers
541 double const * restrict HRR_INT__g_s_f_s = INT__g_s_f_s + abcd * 150;
542 double const * restrict HRR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
543 double const * restrict HRR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
544 double * restrict HRR_INT__g_d_f_s = INT__g_d_f_s + real_abcd * 900;
545
546 // form INT__g_p_f_s
547 HRR_J_g_p(
548 HRR_INT__g_p_f_s,
549 HRR_INT__g_s_f_s,
550 HRR_INT__h_s_f_s,
551 hAB, 10);
552
553 // form INT__h_p_f_s
554 ostei_general_hrr_J(5, 1, 3, 0, hAB, HRR_INT__i_s_f_s, HRR_INT__h_s_f_s, HRR_INT__h_p_f_s);
555
556 // form INT__g_d_f_s
557 ostei_general_hrr_J(4, 2, 3, 0, hAB, HRR_INT__h_p_f_s, HRR_INT__g_p_f_s, HRR_INT__g_d_f_s);
558
559
560 } // close HRR loop
561
562
563 } // close loop cdbatch
564
565 istart = iend;
566 } // close loop over ab
567
568 return P.nshell12_clip * Q.nshell12_clip;
569 }
570
ostei_d_g_f_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_g_f_s)571 int ostei_d_g_f_s(struct simint_multi_shellpair const P,
572 struct simint_multi_shellpair const Q,
573 double screen_tol,
574 double * const restrict work,
575 double * const restrict INT__d_g_f_s)
576 {
577 double P_AB[3*P.nshell12];
578 struct simint_multi_shellpair P_tmp = P;
579 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
580 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
581 P_tmp.AB_x = P_AB;
582 P_tmp.AB_y = P_AB + P.nshell12;
583 P_tmp.AB_z = P_AB + 2*P.nshell12;
584
585 for(int i = 0; i < P.nshell12; i++)
586 {
587 P_tmp.AB_x[i] = -P.AB_x[i];
588 P_tmp.AB_y[i] = -P.AB_y[i];
589 P_tmp.AB_z[i] = -P.AB_z[i];
590 }
591
592 int ret = ostei_g_d_f_s(P_tmp, Q, screen_tol, work, INT__d_g_f_s);
593 double buffer[900] SIMINT_ALIGN_ARRAY_DBL;
594
595 for(int q = 0; q < ret; q++)
596 {
597 int idx = 0;
598 for(int a = 0; a < 6; ++a)
599 for(int b = 0; b < 15; ++b)
600 for(int c = 0; c < 10; ++c)
601 for(int d = 0; d < 1; ++d)
602 buffer[idx++] = INT__d_g_f_s[q*900+b*60+a*10+c*1+d];
603
604 memcpy(INT__d_g_f_s+q*900, buffer, 900*sizeof(double));
605 }
606
607 return ret;
608 }
609
ostei_g_d_s_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__g_d_s_f)610 int ostei_g_d_s_f(struct simint_multi_shellpair const P,
611 struct simint_multi_shellpair const Q,
612 double screen_tol,
613 double * const restrict work,
614 double * const restrict INT__g_d_s_f)
615 {
616 double Q_AB[3*Q.nshell12];
617 struct simint_multi_shellpair Q_tmp = Q;
618 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
619 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
620 Q_tmp.AB_x = Q_AB;
621 Q_tmp.AB_y = Q_AB + Q.nshell12;
622 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
623
624 for(int i = 0; i < Q.nshell12; i++)
625 {
626 Q_tmp.AB_x[i] = -Q.AB_x[i];
627 Q_tmp.AB_y[i] = -Q.AB_y[i];
628 Q_tmp.AB_z[i] = -Q.AB_z[i];
629 }
630
631 int ret = ostei_g_d_f_s(P, Q_tmp, screen_tol, work, INT__g_d_s_f);
632 double buffer[900] SIMINT_ALIGN_ARRAY_DBL;
633
634 for(int q = 0; q < ret; q++)
635 {
636 int idx = 0;
637 for(int a = 0; a < 15; ++a)
638 for(int b = 0; b < 6; ++b)
639 for(int c = 0; c < 1; ++c)
640 for(int d = 0; d < 10; ++d)
641 buffer[idx++] = INT__g_d_s_f[q*900+a*60+b*10+d*1+c];
642
643 memcpy(INT__g_d_s_f+q*900, buffer, 900*sizeof(double));
644 }
645
646 return ret;
647 }
648
ostei_d_g_s_f(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__d_g_s_f)649 int ostei_d_g_s_f(struct simint_multi_shellpair const P,
650 struct simint_multi_shellpair const Q,
651 double screen_tol,
652 double * const restrict work,
653 double * const restrict INT__d_g_s_f)
654 {
655 double P_AB[3*P.nshell12];
656 struct simint_multi_shellpair P_tmp = P;
657 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
658 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
659 P_tmp.AB_x = P_AB;
660 P_tmp.AB_y = P_AB + P.nshell12;
661 P_tmp.AB_z = P_AB + 2*P.nshell12;
662
663 for(int i = 0; i < P.nshell12; i++)
664 {
665 P_tmp.AB_x[i] = -P.AB_x[i];
666 P_tmp.AB_y[i] = -P.AB_y[i];
667 P_tmp.AB_z[i] = -P.AB_z[i];
668 }
669
670 double Q_AB[3*Q.nshell12];
671 struct simint_multi_shellpair Q_tmp = Q;
672 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
673 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
674 Q_tmp.AB_x = Q_AB;
675 Q_tmp.AB_y = Q_AB + Q.nshell12;
676 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
677
678 for(int i = 0; i < Q.nshell12; i++)
679 {
680 Q_tmp.AB_x[i] = -Q.AB_x[i];
681 Q_tmp.AB_y[i] = -Q.AB_y[i];
682 Q_tmp.AB_z[i] = -Q.AB_z[i];
683 }
684
685 int ret = ostei_g_d_f_s(P_tmp, Q_tmp, screen_tol, work, INT__d_g_s_f);
686 double buffer[900] SIMINT_ALIGN_ARRAY_DBL;
687
688 for(int q = 0; q < ret; q++)
689 {
690 int idx = 0;
691 for(int a = 0; a < 6; ++a)
692 for(int b = 0; b < 15; ++b)
693 for(int c = 0; c < 1; ++c)
694 for(int d = 0; d < 10; ++d)
695 buffer[idx++] = INT__d_g_s_f[q*900+b*60+a*10+d*1+c];
696
697 memcpy(INT__d_g_s_f+q*900, buffer, 900*sizeof(double));
698 }
699
700 return ret;
701 }
702
703