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
