Hi Norbert,
I do not know if this is relevant to your work, but you may want to have a look at the QExml lib ( ~espresso/PP/qexml.f90 ), which is meant to provide general purpose tools to read the xml-like datafiles written by QE (which include massive wfc data when wf_collect is set to .TRUE.) Hope this helps Andrea > > Hello everybody! > > I have just taken on a new project at the University College London with > Dario Alf? and Mike Gillan. Part of my task will be the development of > an improved wave function export from PWSCF to CASINO. I have already > reworked the pw2casino tool included with quantum-espresso. Ultimately, > I plan to include part of this tool into the PWSCF code itself, so that > CASINO wave functions can be written on-the-fly during an MD run. > > I am very happy that Q-E is an Open Source project and plan to > contribute back all the improvements that I make to the code. The change > to the PWSCF code will be minimal -- just a few options, an optional > function call in the MD loop and an additional file in PW/ containing > the core routine of pw2casino. > > See you around! > Norbert Nemec > -- Andrea Ferretti MIT, Dept Material Science & Engineering bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA-02139 Tel: +1 617-458-0222; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
