New Quantum Espresso to QMCPACK converter pw2qmcpack

Posted on Sep 6, 2016

A new fully parallelized version of pw2qmcpack is included in the development version (svn). This is an important capability improvement since there now should be no memory/file size limits influencing what can be run in QMCPACK. Previously Quantum Espresso could have difficulty in some cases reading and writing large files.

See the Google Groups posting for full information:!topic/qmcpack/YR0ff1Km5Qg

Additionally, a complete set of tests have been added that run Quantum Espresso, convert the wavefunctions, run QMCPACK, and verify the result.

These improvements will be part of the next release, but if you encounter difficulties converting large wavefunctions we encourage trying the development version.

Thanks to Ye Luo at Argonne for this work.