Notes
This release provides a significant speed increase for many calculations. A C++11 compiler is now required. It is a recommended update.
QMCPACK updates
- Major speedup for calculations using spline wavefunctions via initial implementation of “Structure of Arrays” data layout and improved algorithms. Enabled via -DENABLE_SOA=1. Benefits all CPU architectures. Many runs are doubled in speed. Not yet available for Gaussian-basis sets or for all observables and QMC methods. See writeup in manual for guidance.
- A compiler supporting C++11 is now required.
- DMC respects MaxCPUSecs parameter and will gracefully shut down and not start a new block if there is not sufficient estimated time to complete it.
- Checkpointing code rewritten for robustness and performance at scale. Parallel as well as serial HDF5 supported and autodetected.
- Improved beta-release of AFQMC code and documentation.
- Backflow documentation and optimization tips added.
- Correlated sampling VMC drivers reactivated.
- Added carbon graphite performance test similar to CORAL benchmark.
- Improvements to CMake and CTest usage.
- Build instructions for NERSC, ALCF, and OLCF machines updated.
- Latest manual PDF now available here
NEXUS
- Significantly improved manual entry for “qmca” analysis tool, the main recommended tool for statistical analysis of QMCPACK data.
- Added time step fitting tool “qfit” for timestep extrapolation. Uses jack-knife statistical technique.
- Improved density file postprocessing.
- Support for Makov-Payne corrections.