QMCPACK Release v3.9.0 - 2020-02-11

Download QMCPACK v3.9.0


This release includes a large number of refinements to improve or extend the functionality of QMCPACK and NEXUS. Importantly, this release supports and requires Python 3. After this release we plan to remove the array-of-structures build configuration and also the legacy CUDA implementation for GPUs. If any needed functionality is not supported by the now-default structures-of-arrays configuration, users should contact the developers via the QMCPACK Google Groups or via an issue on the QMCPACK GitHub repository. Work is ongoing to support dynamical spin variables, implement spin-orbit, and to develop new support for accelerators via a new framework that will consistently support CPUs and GPUs from the same codebase.

  • All uses of Python updated to Python 3, which is now required. Python 2 was retired at the end of 2019, and many packages already only support Python 3.
  • A greatly expanded selection of effective core potentials is available at https://pseudopotentiallibrary.org/ in formats suitable for QMCPACK and common DFT and quantum chemistry codes.
  • All major functionality is now supported by the default structures-of-arrays (SoA) build. This release is the last to support the legacy array-of-structures (AoS) build. See #861.
  • Major bug identified and fixed in the periodic Coulomb evaluation (Optimized breakup method of Natoli-Ceperley). Many thanks to Jan Brndiar and coworkers for reporting this. For large anisotropic supercells such as a graphene layer with substantial vacuum, the ion-ion potential was incorrectly computed. Results in all bulk-like supercells tested so far have been accurate. An independent Ewald check of the ion-ion potential evaluation has been added. See #2137. The Coulomb potential evaluation has also been found to converge very slowly for certain anisotropic supercells, particularly for quasi-2D cells where huge errors can result. The new independent Coulomb check will abort if a tolerance is not reached and provide guidance. Research is ongoing to develop an improved methodology #2185.
  • Support for periodic gaussian-based trial wavefunctions at complex k-points #1988.
  • Determinant-localization approximation (DLA) of Zen et al. J. Chem. Phys. 151, 134105 (2019) for DMC non-local pseudopotential evaluation implemented.
  • Improved force implementation #1769#1768.
  • Non-local pseudopotential derivatives are supported in the SoA build and recommended for all optimizations #2083.
  • Above 192 electrons in a spin determinant, delayed updating with delay 32 is enabled by default for higher performance, #2027. Rank-1 updating is used by default for smaller determinants.
  • Improved configuration and detection of Intel MKL and vector MKL when used with non-Intel compilers.
  • QMCPACK will now run with wavefunctions where only electrons of a single spin are specified. #2148.
  • AFQMC estimators now include 1 and 2 body reduced density matrices (1RRM, 2RDM) and on-top pair density. #2097.
  • Dense real hamiltonian added for AFQMC allowing for GPU acceleration for chemistry applications. #2131.
  • QMCPACK spack package supports the latest release as well as the development version. This package can also install and patch Quantum Espresso.
  • Support for Blue Gene removed due to retirement of this architecture.
  • Many minor bug fixes, expanded testing, and small feature improvements.

Known bugs

See list of open bugs.

  • Use of reconfiguration in DMC is disabled since it is incorrect. #2254


  • NEXUS version is increased to 2.0.0 due to major updates in this release.
  • NEXUS has been transitioned to Python 3 and now requires it.
  • Significantly expanded test system to cover all major functionality.
  • Full support for PySCF to QMCPACK and AFQMC workflows #1970.
  • Support for DLA #2061.
  • VMC optimization performed with NLPP derivatives by default #2128.
  • Many minor bugfixes and feature improvements.