Unrelease changes

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Paul Kent 2018-01-26 14:06:11 -05:00
parent 83cad98cce
commit 97933d2e69
1 changed files with 34 additions and 1 deletions

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Notable changes to QMCPACK will be documented in this file.
## [Unreleased]
* 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.
* 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.
* Improved Momentum distribution estimator: optimized and
* 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.
## [3.3.0] - 2017-12-18
### Notes
@ -9,7 +42,7 @@ Notable changes to QMCPACK will be documented in this file.
This release includes new methods, converter updates, and many
optimizations, feature improvements, and bug fixes. It is a
recommended update for all users.
### QMCPACK updates
* Support for finite difference linear response (FDLR) method and