Notes
This release includes size-consistent t-moves, and improvements to load balancing and memory usage that will be visible in large runs. Significant revisions have been made to the gaussian wavefunction reader and a PySCF interface is in progress. A bug affecting non-git installs (from release tarballs) is fixed. Feedback is particularly welcome on the new features.
- Size consistent t-moves implemented (Casula 2010 algorithm). Enabled via nonlocalmoves parameter, see manual.
- Bugfix: For non-git builds, build process failed on some systems due to git-rev.h handling.
- Optimized load balancing in DMC. Command line option async_swap removed. Parameter use_nonblocking now disables non-blocking MPI load balancing. Non-blocking MPI is now enabled by default.
- Improved memory handling and usage in SoA code, increases performance.
- Improved stability of GPU matrix inversion for large runs.
- Ongoing improvements to output to improve readability.
- Initial interface to PySCF for real space QMC trial wavefunctions.
- Enabled use of HDF5 files for Gaussian based wavefunctions with SoA implementation.
- Added Appendix to manual listing all known QMCPACK publications. This will be updated on an ongoing basis. Please advise of any missing publications.
- Optimized momentum distribution estimator. Supported by SoA and 1,2,3-body Jastrow functions.
- Support for labeled timers in Intel VTune based profiling.
NEXUS
- Minor bugfixes and improvements.
Known limitations
-
PySCF interface is preliminary. convert4qmc is updated, but manual entries are not yet provided. This will be improved in later versions. The interface is currently only for isolated molecular systems. A full periodic implementation is in progress.
-
Documentation, examples and tutorials are not yet consistent with the updated converter convert4qmc.