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_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__h_d_f_s)8 int ostei_h_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__h_d_f_s)
13 {
14
15 SIMINT_ASSUME_ALIGN_DBL(work);
16 SIMINT_ASSUME_ALIGN_DBL(INT__h_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__h_s_f_s = work + (SIMINT_NSHELL_SIMD * 0);
29 double * const INT__i_s_f_s = work + (SIMINT_NSHELL_SIMD * 210);
30 double * const INT__k_s_f_s = work + (SIMINT_NSHELL_SIMD * 490);
31 SIMINT_DBLTYPE * const primwork = (SIMINT_DBLTYPE *)(work + SIMINT_NSHELL_SIMD*850);
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 + 11;
34 SIMINT_DBLTYPE * const restrict PRIM_INT__d_s_s_s = primwork + 41;
35 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_s_s = primwork + 95;
36 SIMINT_DBLTYPE * const restrict PRIM_INT__f_s_p_s = primwork + 175;
37 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_s_s = primwork + 265;
38 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_p_s = primwork + 370;
39 SIMINT_DBLTYPE * const restrict PRIM_INT__g_s_d_s = primwork + 505;
40 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_s_s = primwork + 685;
41 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_p_s = primwork + 811;
42 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_d_s = primwork + 1000;
43 SIMINT_DBLTYPE * const restrict PRIM_INT__h_s_f_s = primwork + 1252;
44 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_s_s = primwork + 1462;
45 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_p_s = primwork + 1602;
46 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_d_s = primwork + 1854;
47 SIMINT_DBLTYPE * const restrict PRIM_INT__i_s_f_s = primwork + 2190;
48 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_s_s = primwork + 2470;
49 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_p_s = primwork + 2614;
50 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_d_s = primwork + 2938;
51 SIMINT_DBLTYPE * const restrict PRIM_INT__k_s_f_s = primwork + 3370;
52 double * const hrrwork = (double *)(primwork + 3730);
53 double * const HRR_INT__h_p_f_s = hrrwork + 0;
54 double * const HRR_INT__i_p_f_s = hrrwork + 630;
55
56
57 // Create constants
58 const SIMINT_DBLTYPE const_1 = SIMINT_DBLSET1(1);
59 const SIMINT_DBLTYPE const_2 = SIMINT_DBLSET1(2);
60 const SIMINT_DBLTYPE const_3 = SIMINT_DBLSET1(3);
61 const SIMINT_DBLTYPE const_4 = SIMINT_DBLSET1(4);
62 const SIMINT_DBLTYPE const_5 = SIMINT_DBLSET1(5);
63 const SIMINT_DBLTYPE const_6 = SIMINT_DBLSET1(6);
64 const SIMINT_DBLTYPE const_7 = SIMINT_DBLSET1(7);
65 const SIMINT_DBLTYPE one_half = SIMINT_DBLSET1(0.5);
66
67
68 ////////////////////////////////////////
69 // Loop over shells and primitives
70 ////////////////////////////////////////
71
72 real_abcd = 0;
73 istart = 0;
74 for(ab = 0; ab < P.nshell12_clip; ++ab)
75 {
76 const int iend = istart + P.nprim12[ab];
77
78 cd = 0;
79 jstart = 0;
80
81 for(cd = 0; cd < Q.nshell12_clip; cd += SIMINT_NSHELL_SIMD)
82 {
83 const int nshellbatch = ((cd + SIMINT_NSHELL_SIMD) > Q.nshell12_clip) ? Q.nshell12_clip - cd : SIMINT_NSHELL_SIMD;
84 int jend = jstart;
85 for(i = 0; i < nshellbatch; i++)
86 jend += Q.nprim12[cd+i];
87
88 // Clear the beginning of the workspace (where we are accumulating integrals)
89 memset(work, 0, SIMINT_NSHELL_SIMD * 850 * sizeof(double));
90 abcd = 0;
91
92
93 for(i = istart; i < iend; ++i)
94 {
95 SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
96
97 if(check_screen)
98 {
99 // Skip this whole thing if always insignificant
100 if((P.screen[i] * Q.screen_max) < screen_tol)
101 continue;
102 bra_screen_max = SIMINT_DBLSET1(P.screen[i]);
103 }
104
105 icd = 0;
106 iprimcd = 0;
107 nprim_icd = Q.nprim12[cd];
108 double * restrict PRIM_PTR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
109 double * restrict PRIM_PTR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
110 double * restrict PRIM_PTR_INT__k_s_f_s = INT__k_s_f_s + abcd * 360;
111
112
113
114 // Load these one per loop over i
115 const SIMINT_DBLTYPE P_alpha = SIMINT_DBLSET1(P.alpha[i]);
116 const SIMINT_DBLTYPE P_prefac = SIMINT_DBLSET1(P.prefac[i]);
117 const SIMINT_DBLTYPE Pxyz[3] = { SIMINT_DBLSET1(P.x[i]), SIMINT_DBLSET1(P.y[i]), SIMINT_DBLSET1(P.z[i]) };
118
119 const SIMINT_DBLTYPE P_PA[3] = { SIMINT_DBLSET1(P.PA_x[i]), SIMINT_DBLSET1(P.PA_y[i]), SIMINT_DBLSET1(P.PA_z[i]) };
120
121 for(j = jstart; j < jend; j += SIMINT_SIMD_LEN)
122 {
123 // calculate the shell offsets
124 // these are the offset from the shell pointed to by cd
125 // for each element
126 int shelloffsets[SIMINT_SIMD_LEN] = {0};
127 int lastoffset = 0;
128 const int nlane = ( ((j + SIMINT_SIMD_LEN) < jend) ? SIMINT_SIMD_LEN : (jend - j));
129
130 if((iprimcd + SIMINT_SIMD_LEN) >= nprim_icd)
131 {
132 // Handle if the first element of the vector is a new shell
133 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
134 {
135 nprim_icd += Q.nprim12[cd + (++icd)];
136 PRIM_PTR_INT__h_s_f_s += 210;
137 PRIM_PTR_INT__i_s_f_s += 280;
138 PRIM_PTR_INT__k_s_f_s += 360;
139 }
140 iprimcd++;
141 for(n = 1; n < SIMINT_SIMD_LEN; ++n)
142 {
143 if(iprimcd >= nprim_icd && ((icd+1) < nshellbatch))
144 {
145 shelloffsets[n] = shelloffsets[n-1] + 1;
146 lastoffset++;
147 nprim_icd += Q.nprim12[cd + (++icd)];
148 }
149 else
150 shelloffsets[n] = shelloffsets[n-1];
151 iprimcd++;
152 }
153 }
154 else
155 iprimcd += SIMINT_SIMD_LEN;
156
157 // Do we have to compute this vector (or has it been screened out)?
158 // (not_screened != 0 means we have to do this vector)
159 if(check_screen)
160 {
161 const double vmax = vector_max(SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j)));
162 if(vmax < screen_tol)
163 {
164 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
165 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
166 PRIM_PTR_INT__k_s_f_s += lastoffset*360;
167 continue;
168 }
169 }
170
171 const SIMINT_DBLTYPE Q_alpha = SIMINT_DBLLOAD(Q.alpha, j);
172 const SIMINT_DBLTYPE PQalpha_mul = SIMINT_MUL(P_alpha, Q_alpha);
173 const SIMINT_DBLTYPE PQalpha_sum = SIMINT_ADD(P_alpha, Q_alpha);
174 const SIMINT_DBLTYPE one_over_PQalpha_sum = SIMINT_DIV(const_1, PQalpha_sum);
175
176
177 /* construct R2 = (Px - Qx)**2 + (Py - Qy)**2 + (Pz -Qz)**2 */
178 SIMINT_DBLTYPE PQ[3];
179 PQ[0] = SIMINT_SUB(Pxyz[0], SIMINT_DBLLOAD(Q.x, j));
180 PQ[1] = SIMINT_SUB(Pxyz[1], SIMINT_DBLLOAD(Q.y, j));
181 PQ[2] = SIMINT_SUB(Pxyz[2], SIMINT_DBLLOAD(Q.z, j));
182 SIMINT_DBLTYPE R2 = SIMINT_MUL(PQ[0], PQ[0]);
183 R2 = SIMINT_FMADD(PQ[1], PQ[1], R2);
184 R2 = SIMINT_FMADD(PQ[2], PQ[2], R2);
185
186 const SIMINT_DBLTYPE alpha = SIMINT_MUL(PQalpha_mul, one_over_PQalpha_sum); // alpha from MEST
187 const SIMINT_DBLTYPE one_over_p = SIMINT_DIV(const_1, P_alpha);
188 const SIMINT_DBLTYPE one_over_q = SIMINT_DIV(const_1, Q_alpha);
189 const SIMINT_DBLTYPE one_over_2p = SIMINT_MUL(one_half, one_over_p);
190 const SIMINT_DBLTYPE one_over_2q = SIMINT_MUL(one_half, one_over_q);
191 const SIMINT_DBLTYPE one_over_2pq = SIMINT_MUL(one_half, one_over_PQalpha_sum);
192 const SIMINT_DBLTYPE Q_PA[3] = { SIMINT_DBLLOAD(Q.PA_x, j), SIMINT_DBLLOAD(Q.PA_y, j), SIMINT_DBLLOAD(Q.PA_z, j) };
193
194 // NOTE: Minus sign!
195 const SIMINT_DBLTYPE a_over_p = SIMINT_MUL(SIMINT_NEG(alpha), one_over_p);
196 SIMINT_DBLTYPE aop_PQ[3];
197 aop_PQ[0] = SIMINT_MUL(a_over_p, PQ[0]);
198 aop_PQ[1] = SIMINT_MUL(a_over_p, PQ[1]);
199 aop_PQ[2] = SIMINT_MUL(a_over_p, PQ[2]);
200
201 SIMINT_DBLTYPE a_over_q = SIMINT_MUL(alpha, one_over_q);
202 SIMINT_DBLTYPE aoq_PQ[3];
203 aoq_PQ[0] = SIMINT_MUL(a_over_q, PQ[0]);
204 aoq_PQ[1] = SIMINT_MUL(a_over_q, PQ[1]);
205 aoq_PQ[2] = SIMINT_MUL(a_over_q, PQ[2]);
206 // Put a minus sign here so we don't have to in RR routines
207 a_over_q = SIMINT_NEG(a_over_q);
208
209
210 //////////////////////////////////////////////
211 // Fjt function section
212 // Maximum v value: 10
213 //////////////////////////////////////////////
214 // The parameter to the Fjt function
215 const SIMINT_DBLTYPE F_x = SIMINT_MUL(R2, alpha);
216
217
218 const SIMINT_DBLTYPE Q_prefac = mask_load(nlane, Q.prefac + j);
219
220
221 boys_F_split(PRIM_INT__s_s_s_s, F_x, 10);
222 SIMINT_DBLTYPE prefac = SIMINT_SQRT(one_over_PQalpha_sum);
223 prefac = SIMINT_MUL(SIMINT_MUL(P_prefac, Q_prefac), prefac);
224 for(n = 0; n <= 10; n++)
225 PRIM_INT__s_s_s_s[n] = SIMINT_MUL(PRIM_INT__s_s_s_s[n], prefac);
226
227 //////////////////////////////////////////////
228 // Primitive integrals: Vertical recurrance
229 //////////////////////////////////////////////
230
231 const SIMINT_DBLTYPE vrr_const_1_over_2p = one_over_2p;
232 const SIMINT_DBLTYPE vrr_const_2_over_2p = SIMINT_MUL(const_2, one_over_2p);
233 const SIMINT_DBLTYPE vrr_const_3_over_2p = SIMINT_MUL(const_3, one_over_2p);
234 const SIMINT_DBLTYPE vrr_const_4_over_2p = SIMINT_MUL(const_4, one_over_2p);
235 const SIMINT_DBLTYPE vrr_const_5_over_2p = SIMINT_MUL(const_5, one_over_2p);
236 const SIMINT_DBLTYPE vrr_const_6_over_2p = SIMINT_MUL(const_6, one_over_2p);
237 const SIMINT_DBLTYPE vrr_const_1_over_2q = one_over_2q;
238 const SIMINT_DBLTYPE vrr_const_2_over_2q = SIMINT_MUL(const_2, one_over_2q);
239 const SIMINT_DBLTYPE vrr_const_1_over_2pq = one_over_2pq;
240 const SIMINT_DBLTYPE vrr_const_2_over_2pq = SIMINT_MUL(const_2, one_over_2pq);
241 const SIMINT_DBLTYPE vrr_const_3_over_2pq = SIMINT_MUL(const_3, one_over_2pq);
242 const SIMINT_DBLTYPE vrr_const_4_over_2pq = SIMINT_MUL(const_4, one_over_2pq);
243 const SIMINT_DBLTYPE vrr_const_5_over_2pq = SIMINT_MUL(const_5, one_over_2pq);
244 const SIMINT_DBLTYPE vrr_const_6_over_2pq = SIMINT_MUL(const_6, one_over_2pq);
245 const SIMINT_DBLTYPE vrr_const_7_over_2pq = SIMINT_MUL(const_7, one_over_2pq);
246
247
248
249 // Forming PRIM_INT__p_s_s_s[10 * 3];
250 for(n = 0; n < 10; ++n) // loop over orders of auxiliary function
251 {
252
253 PRIM_INT__p_s_s_s[n * 3 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__s_s_s_s[n * 1 + 0]);
254 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]);
255
256 PRIM_INT__p_s_s_s[n * 3 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__s_s_s_s[n * 1 + 0]);
257 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]);
258
259 PRIM_INT__p_s_s_s[n * 3 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__s_s_s_s[n * 1 + 0]);
260 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]);
261
262 }
263
264
265
266 // Forming PRIM_INT__d_s_s_s[9 * 6];
267 for(n = 0; n < 9; ++n) // loop over orders of auxiliary function
268 {
269
270 PRIM_INT__d_s_s_s[n * 6 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__p_s_s_s[n * 3 + 0]);
271 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]);
272 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]);
273
274 PRIM_INT__d_s_s_s[n * 6 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 0]);
275 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]);
276
277 PRIM_INT__d_s_s_s[n * 6 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 0]);
278 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]);
279
280 PRIM_INT__d_s_s_s[n * 6 + 3] = SIMINT_MUL(P_PA[1], PRIM_INT__p_s_s_s[n * 3 + 1]);
281 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]);
282 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]);
283
284 PRIM_INT__d_s_s_s[n * 6 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 1]);
285 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]);
286
287 PRIM_INT__d_s_s_s[n * 6 + 5] = SIMINT_MUL(P_PA[2], PRIM_INT__p_s_s_s[n * 3 + 2]);
288 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]);
289 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]);
290
291 }
292
293
294
295 // Forming PRIM_INT__f_s_s_s[8 * 10];
296 for(n = 0; n < 8; ++n) // loop over orders of auxiliary function
297 {
298
299 PRIM_INT__f_s_s_s[n * 10 + 0] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 0]);
300 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]);
301 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]);
302
303 PRIM_INT__f_s_s_s[n * 10 + 1] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 0]);
304 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]);
305
306 PRIM_INT__f_s_s_s[n * 10 + 2] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 0]);
307 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]);
308
309 PRIM_INT__f_s_s_s[n * 10 + 3] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 3]);
310 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]);
311
312 PRIM_INT__f_s_s_s[n * 10 + 4] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 1]);
313 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]);
314
315 PRIM_INT__f_s_s_s[n * 10 + 5] = SIMINT_MUL(P_PA[0], PRIM_INT__d_s_s_s[n * 6 + 5]);
316 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]);
317
318 PRIM_INT__f_s_s_s[n * 10 + 6] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 3]);
319 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]);
320 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]);
321
322 PRIM_INT__f_s_s_s[n * 10 + 7] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 3]);
323 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]);
324
325 PRIM_INT__f_s_s_s[n * 10 + 8] = SIMINT_MUL(P_PA[1], PRIM_INT__d_s_s_s[n * 6 + 5]);
326 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]);
327
328 PRIM_INT__f_s_s_s[n * 10 + 9] = SIMINT_MUL(P_PA[2], PRIM_INT__d_s_s_s[n * 6 + 5]);
329 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]);
330 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]);
331
332 }
333
334
335 VRR_I_g_s_s_s(
336 PRIM_INT__g_s_s_s,
337 PRIM_INT__f_s_s_s,
338 PRIM_INT__d_s_s_s,
339 P_PA,
340 a_over_p,
341 aop_PQ,
342 one_over_2p,
343 7);
344
345
346 VRR_I_h_s_s_s(
347 PRIM_INT__h_s_s_s,
348 PRIM_INT__g_s_s_s,
349 PRIM_INT__f_s_s_s,
350 P_PA,
351 a_over_p,
352 aop_PQ,
353 one_over_2p,
354 6);
355
356
357 ostei_general_vrr_K(5, 0, 1, 0, 3,
358 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
359 PRIM_INT__h_s_s_s, NULL, NULL, PRIM_INT__g_s_s_s, NULL, PRIM_INT__h_s_p_s);
360
361
362 VRR_K_g_s_p_s(
363 PRIM_INT__g_s_p_s,
364 PRIM_INT__g_s_s_s,
365 PRIM_INT__f_s_s_s,
366 Q_PA,
367 aoq_PQ,
368 one_over_2pq,
369 3);
370
371
372 ostei_general_vrr_K(5, 0, 2, 0, 2,
373 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
374 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);
375
376
377 VRR_K_f_s_p_s(
378 PRIM_INT__f_s_p_s,
379 PRIM_INT__f_s_s_s,
380 PRIM_INT__d_s_s_s,
381 Q_PA,
382 aoq_PQ,
383 one_over_2pq,
384 3);
385
386
387 ostei_general_vrr_K(4, 0, 2, 0, 2,
388 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
389 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);
390
391
392 ostei_general_vrr_K(5, 0, 3, 0, 1,
393 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
394 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);
395
396
397 ostei_general_vrr1_I(6, 5,
398 one_over_2p, a_over_p, aop_PQ, P_PA,
399 PRIM_INT__h_s_s_s, PRIM_INT__g_s_s_s, PRIM_INT__i_s_s_s);
400
401
402 ostei_general_vrr_K(6, 0, 1, 0, 3,
403 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
404 PRIM_INT__i_s_s_s, NULL, NULL, PRIM_INT__h_s_s_s, NULL, PRIM_INT__i_s_p_s);
405
406
407 ostei_general_vrr_K(6, 0, 2, 0, 2,
408 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
409 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);
410
411
412 ostei_general_vrr_K(6, 0, 3, 0, 1,
413 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
414 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);
415
416
417 ostei_general_vrr1_I(7, 4,
418 one_over_2p, a_over_p, aop_PQ, P_PA,
419 PRIM_INT__i_s_s_s, PRIM_INT__h_s_s_s, PRIM_INT__k_s_s_s);
420
421
422 ostei_general_vrr_K(7, 0, 1, 0, 3,
423 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
424 PRIM_INT__k_s_s_s, NULL, NULL, PRIM_INT__i_s_s_s, NULL, PRIM_INT__k_s_p_s);
425
426
427 ostei_general_vrr_K(7, 0, 2, 0, 2,
428 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
429 PRIM_INT__k_s_p_s, PRIM_INT__k_s_s_s, NULL, PRIM_INT__i_s_p_s, NULL, PRIM_INT__k_s_d_s);
430
431
432 ostei_general_vrr_K(7, 0, 3, 0, 1,
433 one_over_2q, a_over_q, one_over_2pq, aoq_PQ, Q_PA,
434 PRIM_INT__k_s_d_s, PRIM_INT__k_s_p_s, NULL, PRIM_INT__i_s_d_s, NULL, PRIM_INT__k_s_f_s);
435
436
437
438
439 ////////////////////////////////////
440 // Accumulate contracted integrals
441 ////////////////////////////////////
442 if(lastoffset == 0)
443 {
444 contract_all(210, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
445 contract_all(280, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
446 contract_all(360, PRIM_INT__k_s_f_s, PRIM_PTR_INT__k_s_f_s);
447 }
448 else
449 {
450 contract(210, shelloffsets, PRIM_INT__h_s_f_s, PRIM_PTR_INT__h_s_f_s);
451 contract(280, shelloffsets, PRIM_INT__i_s_f_s, PRIM_PTR_INT__i_s_f_s);
452 contract(360, shelloffsets, PRIM_INT__k_s_f_s, PRIM_PTR_INT__k_s_f_s);
453 PRIM_PTR_INT__h_s_f_s += lastoffset*210;
454 PRIM_PTR_INT__i_s_f_s += lastoffset*280;
455 PRIM_PTR_INT__k_s_f_s += lastoffset*360;
456 }
457
458 } // close loop over j
459 } // close loop over i
460
461 //Advance to the next batch
462 jstart = SIMINT_SIMD_ROUND(jend);
463
464 //////////////////////////////////////////////
465 // Contracted integrals: Horizontal recurrance
466 //////////////////////////////////////////////
467
468
469 const double hAB[3] = { P.AB_x[ab], P.AB_y[ab], P.AB_z[ab] };
470
471
472 for(abcd = 0; abcd < nshellbatch; ++abcd, ++real_abcd)
473 {
474
475 // set up HRR pointers
476 double const * restrict HRR_INT__h_s_f_s = INT__h_s_f_s + abcd * 210;
477 double const * restrict HRR_INT__i_s_f_s = INT__i_s_f_s + abcd * 280;
478 double const * restrict HRR_INT__k_s_f_s = INT__k_s_f_s + abcd * 360;
479 double * restrict HRR_INT__h_d_f_s = INT__h_d_f_s + real_abcd * 1260;
480
481 // form INT__h_p_f_s
482 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);
483
484 // form INT__i_p_f_s
485 ostei_general_hrr_J(6, 1, 3, 0, hAB, HRR_INT__k_s_f_s, HRR_INT__i_s_f_s, HRR_INT__i_p_f_s);
486
487 // form INT__h_d_f_s
488 ostei_general_hrr_J(5, 2, 3, 0, hAB, HRR_INT__i_p_f_s, HRR_INT__h_p_f_s, HRR_INT__h_d_f_s);
489
490
491 } // close HRR loop
492
493
494 } // close loop cdbatch
495
496 istart = iend;
497 } // close loop over ab
498
499 return P.nshell12_clip * Q.nshell12_clip;
500 }
501
ostei_d_h_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_h_f_s)502 int ostei_d_h_f_s(struct simint_multi_shellpair const P,
503 struct simint_multi_shellpair const Q,
504 double screen_tol,
505 double * const restrict work,
506 double * const restrict INT__d_h_f_s)
507 {
508 double P_AB[3*P.nshell12];
509 struct simint_multi_shellpair P_tmp = P;
510 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
511 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
512 P_tmp.AB_x = P_AB;
513 P_tmp.AB_y = P_AB + P.nshell12;
514 P_tmp.AB_z = P_AB + 2*P.nshell12;
515
516 for(int i = 0; i < P.nshell12; i++)
517 {
518 P_tmp.AB_x[i] = -P.AB_x[i];
519 P_tmp.AB_y[i] = -P.AB_y[i];
520 P_tmp.AB_z[i] = -P.AB_z[i];
521 }
522
523 int ret = ostei_h_d_f_s(P_tmp, Q, screen_tol, work, INT__d_h_f_s);
524 double buffer[1260] SIMINT_ALIGN_ARRAY_DBL;
525
526 for(int q = 0; q < ret; q++)
527 {
528 int idx = 0;
529 for(int a = 0; a < 6; ++a)
530 for(int b = 0; b < 21; ++b)
531 for(int c = 0; c < 10; ++c)
532 for(int d = 0; d < 1; ++d)
533 buffer[idx++] = INT__d_h_f_s[q*1260+b*60+a*10+c*1+d];
534
535 memcpy(INT__d_h_f_s+q*1260, buffer, 1260*sizeof(double));
536 }
537
538 return ret;
539 }
540
ostei_h_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__h_d_s_f)541 int ostei_h_d_s_f(struct simint_multi_shellpair const P,
542 struct simint_multi_shellpair const Q,
543 double screen_tol,
544 double * const restrict work,
545 double * const restrict INT__h_d_s_f)
546 {
547 double Q_AB[3*Q.nshell12];
548 struct simint_multi_shellpair Q_tmp = Q;
549 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
550 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
551 Q_tmp.AB_x = Q_AB;
552 Q_tmp.AB_y = Q_AB + Q.nshell12;
553 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
554
555 for(int i = 0; i < Q.nshell12; i++)
556 {
557 Q_tmp.AB_x[i] = -Q.AB_x[i];
558 Q_tmp.AB_y[i] = -Q.AB_y[i];
559 Q_tmp.AB_z[i] = -Q.AB_z[i];
560 }
561
562 int ret = ostei_h_d_f_s(P, Q_tmp, screen_tol, work, INT__h_d_s_f);
563 double buffer[1260] SIMINT_ALIGN_ARRAY_DBL;
564
565 for(int q = 0; q < ret; q++)
566 {
567 int idx = 0;
568 for(int a = 0; a < 21; ++a)
569 for(int b = 0; b < 6; ++b)
570 for(int c = 0; c < 1; ++c)
571 for(int d = 0; d < 10; ++d)
572 buffer[idx++] = INT__h_d_s_f[q*1260+a*60+b*10+d*1+c];
573
574 memcpy(INT__h_d_s_f+q*1260, buffer, 1260*sizeof(double));
575 }
576
577 return ret;
578 }
579
ostei_d_h_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_h_s_f)580 int ostei_d_h_s_f(struct simint_multi_shellpair const P,
581 struct simint_multi_shellpair const Q,
582 double screen_tol,
583 double * const restrict work,
584 double * const restrict INT__d_h_s_f)
585 {
586 double P_AB[3*P.nshell12];
587 struct simint_multi_shellpair P_tmp = P;
588 P_tmp.PA_x = P.PB_x; P_tmp.PA_y = P.PB_y; P_tmp.PA_z = P.PB_z;
589 P_tmp.PB_x = P.PA_x; P_tmp.PB_y = P.PA_y; P_tmp.PB_z = P.PA_z;
590 P_tmp.AB_x = P_AB;
591 P_tmp.AB_y = P_AB + P.nshell12;
592 P_tmp.AB_z = P_AB + 2*P.nshell12;
593
594 for(int i = 0; i < P.nshell12; i++)
595 {
596 P_tmp.AB_x[i] = -P.AB_x[i];
597 P_tmp.AB_y[i] = -P.AB_y[i];
598 P_tmp.AB_z[i] = -P.AB_z[i];
599 }
600
601 double Q_AB[3*Q.nshell12];
602 struct simint_multi_shellpair Q_tmp = Q;
603 Q_tmp.PA_x = Q.PB_x; Q_tmp.PA_y = Q.PB_y; Q_tmp.PA_z = Q.PB_z;
604 Q_tmp.PB_x = Q.PA_x; Q_tmp.PB_y = Q.PA_y; Q_tmp.PB_z = Q.PA_z;
605 Q_tmp.AB_x = Q_AB;
606 Q_tmp.AB_y = Q_AB + Q.nshell12;
607 Q_tmp.AB_z = Q_AB + 2*Q.nshell12;
608
609 for(int i = 0; i < Q.nshell12; i++)
610 {
611 Q_tmp.AB_x[i] = -Q.AB_x[i];
612 Q_tmp.AB_y[i] = -Q.AB_y[i];
613 Q_tmp.AB_z[i] = -Q.AB_z[i];
614 }
615
616 int ret = ostei_h_d_f_s(P_tmp, Q_tmp, screen_tol, work, INT__d_h_s_f);
617 double buffer[1260] SIMINT_ALIGN_ARRAY_DBL;
618
619 for(int q = 0; q < ret; q++)
620 {
621 int idx = 0;
622 for(int a = 0; a < 6; ++a)
623 for(int b = 0; b < 21; ++b)
624 for(int c = 0; c < 1; ++c)
625 for(int d = 0; d < 10; ++d)
626 buffer[idx++] = INT__d_h_s_f[q*1260+b*60+a*10+d*1+c];
627
628 memcpy(INT__d_h_s_f+q*1260, buffer, 1260*sizeof(double));
629 }
630
631 return ret;
632 }
633
634