QMCPACK Release v3.11.0 - 2021-04-09
Download QMCPACK v3.11.0
This release includes a large number of refinements to QMCPACK and the supporting ecosystem. These include support for the latest version of Quantum ESPRESSO, new capabilities in AFQMC, space-warp transformation for forces, numerous bug fixes, user-requested feature improvements, and further upgrades to the test system.
- Quantum ESPRESSO (QE) v6.7 support. #2927.
- Detect and automatically use patched version of QE found on the PATH. #2974.
- Support for global max_seconds and STOP file to cleanly halt QMCPACK during a run. #3028.
- Freezing of two-body Jastrow parameters in optimization works. #2814.
- Multideterminant code now works with only alpha determinants (no down electrons). #2698.
- High l-momentum channels as local channels in ECPs work. #2920.
- Space Warp Transformation for ZVZB Forces. #2828.
- Important bug fixes in legacy CUDA implementation causing incorrect energies. #2883.
- Implemented DLA in legacy CUDA. #2887.
- Updates to support CUDA 11.2.1 e.g. #2950.
- AFQMC supports energy estimator with different Hamiltonian (from propagation). #2795.
- Trial wavefunction optimization with spin-orbit supported. #3034.
- ppconvert executable automatically built when configured. #2904.
- Tests added for ppconvert. #2929.
- Fixed SIMD alignment for AVX512 on some systems. #2981.
- Improved wavefunction restart logic in AFQMC. #2942.
- Spin-density supported in batched code. #2840.
- Reduced I/O operations during cmake. #2808.
- Improved detection of unsupported-by-Intel combinations of Intel compilers and libstdc++. #2794.
- Initial support for Andes at OLCF. #3073.
- Deterministic tests expanded in scope and made reliable for more build types and compilers.
- Various minor bug fixes and feature improvements based on user requests for both real-space and AFQMC.
- Improved error handling throughout.
- Numerous performance improvements, expansion of tests, and bug fixes to the batched VMC and DMC codes. Reasonable but not optimal GPU acceleration can now be achieved for spline-based wavefunctions.
- Support AMD nodes on Cori. #2809.
- Interface for RMG code. #2932.
- Added h-channel to list of possible local channels in pseudopotential. #2915.
- Allow non spin-specific occupations in case of noncollinear. #2957.
- More robust handling of QE output when printed eigenvalues touch. #3042.
- Fixed type check for reblock_factors in qmc-fit. #2830.
- Fixed a Jastrow read error/warning, add several QE inputs. #2819.
- Fixed tests on Summit. #2983.
- Fixed module overwrite bug in qmca. #2802.