blob: 0c0610050f14ef011e1f0f509004c1b4e44d5ee5 [file] [log] [blame]
/* { dg-do compile } */
/* { dg-additional-options "-mavx2" { target x86_64-*-* i?86-*-* } } */
typedef float real;
typedef struct
{
int ngtc;
real *ref_t;
real *tau_t;
} t_grpopts;
typedef struct
{
real T;
real xi;
} t_grp_tcstat;
typedef struct
{
t_grp_tcstat *tcstat;
} t_groups;
extern real *save_calloc ();
void
nosehoover_tcoupl (t_grpopts * opts, t_groups * grps, real dt, real SAfactor)
{
static real *Qinv = ((void *) 0);
int i;
real reft = 0, xit, oldxi;
if (Qinv == ((void *) 0))
{
(Qinv) =
save_calloc ("Qinv", "coupling.c", 372, (opts->ngtc),
sizeof (*(Qinv)));
for (i = 0; i < opts->ngtc; i++)
if ((opts->tau_t[i] > 0))
Qinv[i] = 1.0 / opts->tau_t[i];
}
for (i = 0; (i < opts->ngtc); i++)
{
reft =
(((0.0) >
(opts->ref_t[i] * SAfactor)) ? (0.0) : (opts->ref_t[i] * SAfactor));
grps->tcstat[i].xi += dt * Qinv[i] * (grps->tcstat[i].T - reft);
}
}