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_d_s_f_p(struct simint_multi_shellpair const P,struct simint_multi_shellpair const Q,double screen_tol,double * const restrict work,double * const restrict INT__d_s_f_p)8 int ostei_d_s_f_p(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__d_s_f_p)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__d_s_f_p);
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__d_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__d_s_g_s = work + (SIMINT_NSHELL_SIMD * 60);
30 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*150);
31 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_s_s = primwork + 0;
32 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_p_s = primwork + 7;
33 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_d_s = primwork + 25;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_f_s = primwork + 55;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__s_s_g_s = primwork + 95;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_d_s = primwork + 140;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_f_s = primwork + 176;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__p_s_g_s = primwork + 236;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_f_s = primwork + 326;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_g_s = primwork + 386;
41 double * const hrrwork = (double *)(primwork + 476);
42
43
44 // Create constants
45 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
46 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
47 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
48 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
49 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
50
51
52 ////////////////////////////////////////
53 // Loop over shells and primitives
54 ////////////////////////////////////////
55
56 real_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 // Clear the beginning of the workspace (where we are accumulating integrals)
73 memset(work, 0, SIMINT_NSHELL_SIMD * 150 * sizeof(double));
74 abcd = 0;
75
76
77 for(i = istart; i < iend; ++i)
78 {
79 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
80
81 if(check_screen)
82 {
83 // Skip this whole thing if always insignificant
84 if((P.screen[i] * Q.screen_max) < screen_tol)
85 continue;
86 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
87 }
88
89 icd = 0;
90 iprimcd = 0;
91 nprim_icd = Q.nprim12[cd];
92 double * restrict PRIM_PTR_INT__d_s_f_s = INT__d_s_f_s + abcd * 60;
93 double * restrict PRIM_PTR_INT__d_s_g_s = INT__d_s_g_s + abcd * 90;
94
95
96
97 // Load these one per loop over i
98 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
99 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
100 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
101
102 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
103
104 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
105 {
106 // calculate the shell offsets
107 // these are the offset from the shell pointed to by cd
108 // for each element
109 int shelloffsets[SIMINT_SIMD_LEN] = {0};
110 int lastoffset = 0;
111 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
112
113 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
114 {
115 // Handle if the first element of the vector is a new shell
116 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
117 {
118 nprim_icd += Q.nprim12[cd + (++icd)];
119 PRIM_PTR_INT__d_s_f_s += 60;
120 PRIM_PTR_INT__d_s_g_s += 90;
121 }
122 iprimcd++;
123 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
124 {
125 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
126 {
127 shelloffsets[n] = shelloffsets[n-1] + 1;
128 lastoffset++;
129 nprim_icd += Q.nprim12[cd + (++icd)];
130 }
131 else
132 shelloffsets[n] = shelloffsets[n-1];
133 iprimcd++;
134 }
135 }
136 else
137 iprimcd += SIMINT_SIMD_LEN;
138
139 // Do we have to compute this vector (or has it been screened out)?
140 // (not_screened != 0 means we have to do this vector)
141 if(check_screen)
142 {
143 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
144 if(vmax < screen_tol)
145 {
146 PRIM_PTR_INT__d_s_f_s += lastoffset*60;
147 PRIM_PTR_INT__d_s_g_s += lastoffset*90;
148 continue;
149 }
150 }
151
152 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
153 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
154 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
155 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
156
157
158 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
159 SIMINT_DBLTYPE PQ[3];
160 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
161 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
162 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
163 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
164 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
165 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
166
167 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
168 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
169 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
170 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
171 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
172 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
173 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
174
175 // NOTE: Minus sign!
176 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
177 SIMINT_DBLTYPE aop_PQ[3];
178 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
179 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
180 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
181
182 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
183 SIMINT_DBLTYPE aoq_PQ[3];
184 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
185 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
186 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
187 // Put a minus sign here so we don't have to in RR routines
188 a_over_q = SIMINT_NEG(a_over_q);
189
190
191 //////////////////////////////////////////////
192 // Fjt function section
193 // Maximum v value: 6
194 //////////////////////////////////////////////
195 // The parameter to the Fjt function
196 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
197
198
199 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
200
201
202 boys_F_split(PRIM_INT__s_s_s_s, F_x, 6);
203 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
204 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
205 for(n = 0; n <= 6; n++)
206 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
207
208 //////////////////////////////////////////////
209 // Primitive integrals: Vertical recurrance
210 //////////////////////////////////////////////
211
212 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
213 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
214 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
215 const SIMINT_DBLTYPE vrr_const_3_over_2q = SIMINT_MUL(const_3, one_over_2q);
216 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
217 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
218 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
219 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
220
221
222
223 // Forming PRIM_INT__s_s_p_s[6 * 3];
224 for(n = 0; n < 6; ++n) // loop over orders of auxiliary function
225 {
226
227 PRIM_INT__s_s_p_s[n * 3 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
228 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]);
229
230 PRIM_INT__s_s_p_s[n * 3 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
231 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]);
232
233 PRIM_INT__s_s_p_s[n * 3 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
234 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]);
235
236 }
237
238
239
240 // Forming PRIM_INT__s_s_d_s[5 * 6];
241 for(n = 0; n < 5; ++n) // loop over orders of auxiliary function
242 {
243
244 PRIM_INT__s_s_d_s[n * 6 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_p_s[n * 3 + 0]);
245 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]);
246 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]);
247
248 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 0]);
249 PRIM_INT__s_s_d_s[n * 6 + 1] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 1]);
250
251 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 0]);
252 PRIM_INT__s_s_d_s[n * 6 + 2] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__s_s_d_s[n * 6 + 2]);
253
254 PRIM_INT__s_s_d_s[n * 6 + 3] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_p_s[n * 3 + 1]);
255 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]);
256 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]);
257
258 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 1]);
259 PRIM_INT__s_s_d_s[n * 6 + 4] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__s_s_d_s[n * 6 + 4]);
260
261 PRIM_INT__s_s_d_s[n * 6 + 5] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_p_s[n * 3 + 2]);
262 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]);
263 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]);
264
265 }
266
267
268
269 // Forming PRIM_INT__s_s_f_s[4 * 10];
270 for(n = 0; n < 4; ++n) // loop over orders of auxiliary function
271 {
272
273 PRIM_INT__s_s_f_s[n * 10 + 0] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
274 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]);
275 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]);
276
277 PRIM_INT__s_s_f_s[n * 10 + 1] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
278 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]);
279
280 PRIM_INT__s_s_f_s[n * 10 + 2] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
281 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]);
282
283 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
284 PRIM_INT__s_s_f_s[n * 10 + 3] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__s_s_f_s[n * 10 + 3]);
285
286 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
287 PRIM_INT__s_s_f_s[n * 10 + 4] = SIMINT_FMADD( aoq_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__s_s_f_s[n * 10 + 4]);
288
289 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_MUL(Q_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
290 PRIM_INT__s_s_f_s[n * 10 + 5] = SIMINT_FMADD( aoq_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 5]);
291
292 PRIM_INT__s_s_f_s[n * 10 + 6] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
293 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]);
294 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]);
295
296 PRIM_INT__s_s_f_s[n * 10 + 7] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
297 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]);
298
299 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_MUL(Q_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
300 PRIM_INT__s_s_f_s[n * 10 + 8] = SIMINT_FMADD( aoq_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__s_s_f_s[n * 10 + 8]);
301
302 PRIM_INT__s_s_f_s[n * 10 + 9] = SIMINT_MUL(Q_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
303 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]);
304 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]);
305
306 }
307
308
309 VRR_I_p_s_f_s(
310 PRIM_INT__p_s_f_s,
311 PRIM_INT__s_s_f_s,
312 PRIM_INT__s_s_d_s,
313 P_PA,
314 aop_PQ,
315 one_over_2pq,
316 2);
317
318
319
320 // Forming PRIM_INT__p_s_d_s[2 * 18];
321 for(n = 0; n < 2; ++n) // loop over orders of auxiliary function
322 {
323
324 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 0]);
325 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
326 PRIM_INT__p_s_d_s[n * 18 + 0] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_d_s[n * 18 + 0]);
327
328 PRIM_INT__p_s_d_s[n * 18 + 1] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 1]);
329 PRIM_INT__p_s_d_s[n * 18 + 1] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__p_s_d_s[n * 18 + 1]);
330 PRIM_INT__p_s_d_s[n * 18 + 1] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_d_s[n * 18 + 1]);
331
332 PRIM_INT__p_s_d_s[n * 18 + 2] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 2]);
333 PRIM_INT__p_s_d_s[n * 18 + 2] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 2], PRIM_INT__p_s_d_s[n * 18 + 2]);
334 PRIM_INT__p_s_d_s[n * 18 + 2] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_d_s[n * 18 + 2]);
335
336 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 3]);
337 PRIM_INT__p_s_d_s[n * 18 + 3] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__p_s_d_s[n * 18 + 3]);
338
339 PRIM_INT__p_s_d_s[n * 18 + 4] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 4]);
340 PRIM_INT__p_s_d_s[n * 18 + 4] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 4], PRIM_INT__p_s_d_s[n * 18 + 4]);
341
342 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_d_s[n * 6 + 5]);
343 PRIM_INT__p_s_d_s[n * 18 + 5] = SIMINT_FMADD( aop_PQ[0], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__p_s_d_s[n * 18 + 5]);
344
345 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 0]);
346 PRIM_INT__p_s_d_s[n * 18 + 6] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__p_s_d_s[n * 18 + 6]);
347
348 PRIM_INT__p_s_d_s[n * 18 + 7] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 1]);
349 PRIM_INT__p_s_d_s[n * 18 + 7] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__p_s_d_s[n * 18 + 7]);
350 PRIM_INT__p_s_d_s[n * 18 + 7] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_d_s[n * 18 + 7]);
351
352 PRIM_INT__p_s_d_s[n * 18 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 2]);
353 PRIM_INT__p_s_d_s[n * 18 + 8] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 2], PRIM_INT__p_s_d_s[n * 18 + 8]);
354
355 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 3]);
356 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__p_s_d_s[n * 18 + 9]);
357 PRIM_INT__p_s_d_s[n * 18 + 9] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_d_s[n * 18 + 9]);
358
359 PRIM_INT__p_s_d_s[n * 18 + 10] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 4]);
360 PRIM_INT__p_s_d_s[n * 18 + 10] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 4], PRIM_INT__p_s_d_s[n * 18 + 10]);
361 PRIM_INT__p_s_d_s[n * 18 + 10] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_d_s[n * 18 + 10]);
362
363 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_d_s[n * 6 + 5]);
364 PRIM_INT__p_s_d_s[n * 18 + 11] = SIMINT_FMADD( aop_PQ[1], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__p_s_d_s[n * 18 + 11]);
365
366 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 0]);
367 PRIM_INT__p_s_d_s[n * 18 + 12] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 0], PRIM_INT__p_s_d_s[n * 18 + 12]);
368
369 PRIM_INT__p_s_d_s[n * 18 + 13] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 1]);
370 PRIM_INT__p_s_d_s[n * 18 + 13] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 1], PRIM_INT__p_s_d_s[n * 18 + 13]);
371
372 PRIM_INT__p_s_d_s[n * 18 + 14] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 2]);
373 PRIM_INT__p_s_d_s[n * 18 + 14] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 2], PRIM_INT__p_s_d_s[n * 18 + 14]);
374 PRIM_INT__p_s_d_s[n * 18 + 14] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 0], PRIM_INT__p_s_d_s[n * 18 + 14]);
375
376 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 3]);
377 PRIM_INT__p_s_d_s[n * 18 + 15] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 3], PRIM_INT__p_s_d_s[n * 18 + 15]);
378
379 PRIM_INT__p_s_d_s[n * 18 + 16] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 4]);
380 PRIM_INT__p_s_d_s[n * 18 + 16] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 4], PRIM_INT__p_s_d_s[n * 18 + 16]);
381 PRIM_INT__p_s_d_s[n * 18 + 16] = SIMINT_FMADD( vrr_const_1_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 1], PRIM_INT__p_s_d_s[n * 18 + 16]);
382
383 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_d_s[n * 6 + 5]);
384 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( aop_PQ[2], PRIM_INT__s_s_d_s[(n+1) * 6 + 5], PRIM_INT__p_s_d_s[n * 18 + 17]);
385 PRIM_INT__p_s_d_s[n * 18 + 17] = SIMINT_FMADD( vrr_const_2_over_2pq, PRIM_INT__s_s_p_s[(n+1) * 3 + 2], PRIM_INT__p_s_d_s[n * 18 + 17]);
386
387 }
388
389
390 VRR_I_d_s_f_s(
391 PRIM_INT__d_s_f_s,
392 PRIM_INT__p_s_f_s,
393 PRIM_INT__s_s_f_s,
394 PRIM_INT__p_s_d_s,
395 P_PA,
396 a_over_p,
397 aop_PQ,
398 one_over_2p,
399 one_over_2pq,
400 1);
401
402
403 VRR_K_s_s_g_s(
404 PRIM_INT__s_s_g_s,
405 PRIM_INT__s_s_f_s,
406 PRIM_INT__s_s_d_s,
407 Q_PA,
408 a_over_q,
409 aoq_PQ,
410 one_over_2q,
411 3);
412
413
414 VRR_I_p_s_g_s(
415 PRIM_INT__p_s_g_s,
416 PRIM_INT__s_s_g_s,
417 PRIM_INT__s_s_f_s,
418 P_PA,
419 aop_PQ,
420 one_over_2pq,
421 2);
422
423
424 ostei_general_vrr_I(2, 0, 4, 0, 1,
425 one_over_2p, a_over_p, one_over_2pq, aop_PQ, P_PA,
426 PRIM_INT__p_s_g_s, PRIM_INT__s_s_g_s, NULL, PRIM_INT__p_s_f_s, NULL, PRIM_INT__d_s_g_s);
427
428
429
430
431 ////////////////////////////////////
432 // Accumulate contracted integrals
433 ////////////////////////////////////
434 if(lastoffset == 0)
435 {
436 contract_all(60, PRIM_INT__d_s_f_s, PRIM_PTR_INT__d_s_f_s);
437 contract_all(90, PRIM_INT__d_s_g_s, PRIM_PTR_INT__d_s_g_s);
438 }
439 else
440 {
441 contract(60, shelloffsets, PRIM_INT__d_s_f_s, PRIM_PTR_INT__d_s_f_s);
442 contract(90, shelloffsets, PRIM_INT__d_s_g_s, PRIM_PTR_INT__d_s_g_s);
443 PRIM_PTR_INT__d_s_f_s += lastoffset*60;
444 PRIM_PTR_INT__d_s_g_s += lastoffset*90;
445 }
446
447 } // close loop over j
448 } // close loop over i
449
450 //Advance to the next batch
451 jstart = SIMINT_SIMD_ROUND(jend);
452
453 //////////////////////////////////////////////
454 // Contracted integrals: Horizontal recurrance
455 //////////////////////////////////////////////
456
457
458
459
460 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
461 {
462 const double hCD[3] = { Q.AB_x[cd+abcd], Q.AB_y[cd+abcd], Q.AB_z[cd+abcd] };
463
464 // set up HRR pointers
465 double const * restrict HRR_INT__d_s_f_s = INT__d_s_f_s + abcd * 60;
466 double const * restrict HRR_INT__d_s_g_s = INT__d_s_g_s + abcd * 90;
467 double * restrict HRR_INT__d_s_f_p = INT__d_s_f_p + real_abcd * 180;
468
469 // form INT__d_s_f_p
470 HRR_L_f_p(
471 HRR_INT__d_s_f_p,
472 HRR_INT__d_s_f_s,
473 HRR_INT__d_s_g_s,
474 hCD, 6);
475
476
477 } // close HRR loop
478
479
480 } // close loop cdbatch
481
482 istart = iend;
483 } // close loop over ab
484
485 return P.nshell12_clip * Q.nshell12_clip;
486 }
487
488