1 /* { dg-do compile } */
2 /* { dg-additional-options "-mavx2" { target x86_64-*-* i?86-*-* } } */
3
4 typedef float real;
5 typedef struct
6 {
7 int ngtc;
8 real *ref_t;
9 real *tau_t;
10 } t_grpopts;
11 typedef struct
12 {
13 real T;
14 real xi;
15 } t_grp_tcstat;
16 typedef struct
17 {
18 t_grp_tcstat *tcstat;
19 } t_groups;
20 extern real *save_calloc ();
21 void
nosehoover_tcoupl(t_grpopts * opts,t_groups * grps,real dt,real SAfactor)22 nosehoover_tcoupl (t_grpopts * opts, t_groups * grps, real dt, real SAfactor)
23 {
24 static real *Qinv = ((void *) 0);
25 int i;
26 real reft = 0, xit, oldxi;
27 if (Qinv == ((void *) 0))
28 {
29 (Qinv) =
30 save_calloc ("Qinv", "coupling.c", 372, (opts->ngtc),
31 sizeof (*(Qinv)));
32 for (i = 0; i < opts->ngtc; i++)
33 if ((opts->tau_t[i] > 0))
34 Qinv[i] = 1.0 / opts->tau_t[i];
35 }
36 for (i = 0; (i < opts->ngtc); i++)
37 {
38 reft =
39 (((0.0) >
40 (opts->ref_t[i] * SAfactor)) ? (0.0) : (opts->ref_t[i] * SAfactor));
41 grps->tcstat[i].xi += dt * Qinv[i] * (grps->tcstat[i].T - reft);
42 }
43 }
44