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.
- Minor bugfixes and improvements.
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.