Dear Siesta Users, For post-processing treatment, I'm presently interested in the density matrix computed by siesta. So, I took a look in the diagk.F file. I understand the global scheme, however, I don't understand why the overlap matrix doesn't appear in the calculation. Indeed, I was expeting that the overlap element S (iio,juo) should appear at lines 320 and 321 of this file. So, if I understand well, only the diagonal element of the density matrix (those needed for the representation of the density on a real mesh) are exactly calculated!
Is it right? Every comments is appreciated! Cheers, Simon PhD Student University of Louvain-La-Neuve Unit of Physico-Chemistry and Physics of Materials (PCPM) Place Croix du Sud, 1 1348 Louvain-La-Neuve Belgium Tel: (+0032) 010-478681 Fax: (+0032) 010-473452 email: [EMAIL PROTECTED] ------------------------------------------------- This mail sent through IMP: mail.pcpm.ucl.ac.be
