Hi Ahskan There are a couple of ways you can do this. The first and probably the most simple way is to hook directly into the pwscf libraries with some fortran code. Look at PP/pw_export.f90 for inspiration in those regards. Alternatively you can instead actually run pw_export.x which will give you an xml file containing all of the coefficients and then write your own separate program to handle that.
I find the second one easier because then I don't have to deal with openmpi or figuring out the pwscf library structure and I can open multiple wave function files at once, but both should be sufficient. It just depends on your needs Robert Hembree Graduate student Quantum Theory Project University of Florida -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of ashkan shekaari Sent: Wednesday, March 26, 2014 5:42 PM To: pw_forum Subject: [Pw_forum] wave function coefficients to whom it may concern hi i have to obtain the wave function coefficients. what should i do ? thanks so much for your attention. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
