On Apr 2, 2008, at 22:43 , willy kohn wrote: > One is in the subroutine, the variables psi and hpsi are declared > as complex(dp), > however, they are used as parameters to call the Lapack subroutine > DGEMM, > which requires real numbers.
a vector of N complex numbers is equivalent to a vector of 2N real numbers > The other one is about the diagonalization of the reduced > hamiltonian hr, which is > declared as a real symmetric matrix in the subroutine. But in > general, the > wavefunction psi is complex, how can we guarentee all the elements > in the matrix > is real? at k=0 the wavefunctions are real in real space, so the hamiltonian is also real Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
