> Dear siesta users and developers: > Now I want to konw the structure of the DM file.So I convert it to DMF > file which is readable. > But I have a question about the meaning of the integers after the number > of orbitals ,spins and a serial integer numbers whose number is the same > with the number of orbitals.But the following integer numbers,I am > puzzling.What does they mean,they do not arrange from smaller to > bigger,they some times go backward then forward. > Who can tell me what does they mean? > It is a urgency.
Hi, the reading/writing from the DM file is organized in iodm.F However, it is somehow difficult to understand it at once. In a nutshell, DM is stored as a sparse matrix - for each basis function (say a line in the density matrix), the list follows of non-zero elements, followed by their values. Moreover the lists are created which relate the column number of each non-zero element to which basis function it refers to. I "streamlined" a bit the i/o procedure in my DMtune suite http://www.home.uni-osnabrueck.de/apostnik/Software/DMtune.tar.gz , adding some comments (but not much). Best regards Andrei Postnikov
