On Sunday 23 December 2007 09:23, meisam aghtar wrote: > I have to mention that there is overlap in davidson diagonalization.
of course there is. The davidson algorithm generates a subspace of trial and correction vectors and performs a generalized diagonalization in the subspace: h v_i = e_i s v_i, where s is the "overlap matrix" between trial+correction vectors. In the past there used to be another version of the algorithm that used a "normal" diagonalization instead: h v_i = e_i v_i . This is the reason for the message. Paolo -- Paolo Giannozzi, Democritos and Udine University
