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CHANGELOG.md
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CHANGELOG.md
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Notable changes to QMCPACK will be documented in this file.
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## [Unreleased]
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* Size consistent t-moves implemented (Casula 2010 algorithm).
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Enabled via nonlocalmoves parameter, see manual.
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* Bugfix: For non-git builds, build process failed on some systems
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due to git-rev.h handling.
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* Optimized load balancing in DMC. Command line option async_swap
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removed. Parameter use_nonblocking now disables non-blocking MPI
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load balancing.
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* Improved memory handling and usage in SoA code, increases
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performance.
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* Improved stability of GPU matrix inversion for large runs.
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* Ongoing improvements to output to improve readability.
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* Initial interface to PySCF for real space QMC trial wavefunctions.
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* Enabled use of HDF5 files for Gaussian based wavefunctions
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with SoA implementation.
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* Added Appendix to manual listing all known QMCPACK publications.
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This will be updated on an ongoing basis. Please advise of any
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missing publications.
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* Improved Momentum distribution estimator: optimized and
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* Support for labeled timers in Intel VTune based profiling.
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### NEXUS
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* Minor bugfixes and improvements.
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### Known limitations
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PySCF interface is preliminary. convert4qmc is updated, but manual entries are
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not yet provided. This will be improved in later versions. The interface is
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currently only for isolated molecular systems. A full periodic implementation
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is in progress.
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## [3.3.0] - 2017-12-18
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### Notes
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This release includes new methods, converter updates, and many
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optimizations, feature improvements, and bug fixes. It is a
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recommended update for all users.
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### QMCPACK updates
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* Support for finite difference linear response (FDLR) method and
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