double Num_dlamch_primme(const char *cmach) {
#ifdef NUM_CRAY
_fcd cmach_fcd;
cmach_fcd = _cptofcd(cmach, strlen(cmach));
return (DLAMCH(cmach_fcd));
#else
return (DLAMCH(cmach));
#endif
}
double ProtoMol::Lapack::dlamch(char *cmach) {
FAHCheckIn();
#if defined(HAVE_LAPACK)
return dlamch_(cmach);
#elif defined(HAVE_SIMTK_LAPACK)
return dlamch_(*cmach, 1);
#elif defined(HAVE_MKL_LAPACK)
return DLAMCH(cmach);
#else
THROW(std::string(__func__) + " not supported");
#endif
}
void symeigx(double a[],
int n,
double d[],
double v[],
int ell,
int *fl)
{
int itype = 1;
char jobz = 'v';
char range = 'i';
char uplo = 'l';
char trans = 't';
char side = 'l';
char diag = 'n';
char under = 'u';
int nfound;
int *ifail;
int info;
int neig;
double abstol = 2.0 * DLAMCH(under);
double one = 1.0;
double zero = 0.0;
#ifdef CBLAS
double *work;
int lwork;
int *iwork;
char *dsytrd = "DSYTRD";
int monei = -1;
/* int nell = n-ell+1;
int n1 = n;*/
int nell = 1;
int n1 = ell ;
#else
/*int nell = n-ell;
int n1 = n-1;*/
int nell = 0;
int n1 = ell-1;
#endif
ifail = (int *) malloc(sizeof(int) * n);
#ifdef CBLAS
lwork = ilaenv_(&itype, dsytrd, &uplo, &n,
&monei, &monei, &monei, 6L, 1L);
lwork = (lwork+3)*n;
if (lwork < 8*n)
lwork = 8*n;
iwork = (int *) malloc(sizeof(int) * n * 5);
work = (double *) malloc(sizeof(double) * lwork);
dsyevx_(&jobz,&range,&uplo,&n,a,&n,&zero,&zero,&nell,&n1,
&abstol,&nfound,d,v,&n,work,&lwork,iwork,ifail,&info);
free(iwork);
free(work);
#else
dsyevx(jobz, range, uplo, n, a, n, zero, zero, nell, n1, abstol, &nfound,
d, v, n, ifail, &info);
#endif
neig = ell;
if (info > 0)
neig = info - 1;
free(ifail);
printf("%i\n", nfound) ;
*fl = 1;
if (info < 0)
{
fprintf(stderr, "sygvx: Illegal argument %i.\n", info);
*fl = -1;
}
else if ((info > 0) && (info <= n))
{
fprintf(stderr, "sygvx: Convergence failure.\n");
*fl = -1;
}
else if (info > n)
{
fprintf(stderr,
"sygvx: Leading minor of order %i of B not pos. def.\n",
info-n);
*fl = -1;
}
return;
}