void SpinAdapted::diagonalise(Matrix& sym, DiagonalMatrix& d, Matrix& vec)
{
int nrows = sym.Nrows();
int ncols = sym.Ncols();
assert(nrows == ncols);
d.ReSize(nrows);
vec.ReSize(nrows, nrows);
Matrix workmat;
workmat = sym;
vector<double> workquery(1);
int info = 0;
double* dptr = d.Store();
int query = -1;
DSYEV('V', 'L', nrows, workmat.Store(), nrows, dptr, &(workquery[0]), query, info); // do query to find best size
int optlength = static_cast<int>(workquery[0]);
vector<double> workspace(optlength);
DSYEV('V', 'U', nrows, workmat.Store(), nrows, dptr, &(workspace[0]), optlength, info); // do query to find best size
if (info > 0)
{
pout << "failed to converge " << endl;
abort();
}
for (int i = 0; i < nrows; ++i)
for (int j = 0; j < ncols; ++j)
vec(j+1,i+1) = workmat(i+1,j+1);
}
/* DSYEV computes all eigenvalues and, optionally, eigenvectors of a
* real symmetric matrix A.
*/
void wrap_dsyev(char jobz, char uplo, int n, double *a, int lda, double *w, int *info)
{
#ifdef HAVE_ACML
DSYEV(jobz, uplo, n, a, lda, w, info);
#else
int lwork=-1;
double work1;
DSYEV(&jobz, &uplo, &n, a, &lda, w, &work1, &lwork, info);
ASSERT(*info==0);
ASSERT(work1>0);
lwork=(int) work1;
double* work=new double[lwork];
DSYEV(&jobz, &uplo, &n, a, &lda, w, work, &lwork, info);
delete[] work;
#endif
}
void Diagonalize(double *pEw, double *pH, uint ldH, uint N)
{
FORTINT info = 0, nWork = 128*N;
double *pWork = (double*)::malloc(sizeof(double)*nWork);
DSYEV('V', 'L', N, pH, ldH, pEw, pWork, nWork, info );
::free(pWork);
if ( info != 0 ) throw std::runtime_error("dsyev failed.");
};
void ProtoMol::Lapack::dsyev(char *jobz, char *uplo, int *n, double *a,
int *lda, double *w, double *work, int *lwork,
int *info) {
FAHCheckIn();
#if defined(HAVE_LAPACK)
dsyev_(jobz, uplo, n, a, lda, w, work, lwork, info);
#elif defined(HAVE_SIMTK_LAPACK)
dsyev_(*jobz, *uplo, *n, a, *lda, w, work, *lwork, *info);
#elif defined(HAVE_MKL_LAPACK)
DSYEV(jobz, uplo, n, a, lda, w, work, lwork, info);
#else
THROW(std::string(__func__) + " not supported");
#endif
}
inline static void f( char * JOBZ, char * UPLO, INTEGER * N,
double * A, INTEGER * LDA, double * W,
double * WORK, INTEGER * LWORK, INTEGER * INFO)
{
DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO );
}
