New QMCPACK release v3.5.0

This release includes support for the latest Quantum Espresso version 6.3, an initial implementation of periodic Gaussian support via PySCF, and a new version of the hybrid or "APW" representation of orbitals. Many minor bugs have been fixed, configuration and documentation improved. It is a recommended update for all users.

Note that the PDF manuals are no longer included with the source. Versions are available online via https://qmcpack.org . The PDFs can be built using manual/build_manual.sh and nexus/documentation/user_guide_source/build_nexus_user_guide.sh

Attention developers: This version contains substantially fewer source lines than previous versions due to clean out of old code and unused execution paths. Refactoring to improve the internal structure of QMCPACK is ongoing. Track the develop branch and follow discussion on GitHub closely to avoid difficult merges.

  • Support for Quantum Espresso 6.3 and 6.2.1. Check documentation to ensure compiled with required HDF5 support.
  • Support for periodic gaussians and PySCF generated wavefunctions. Initial version is limited to Gamma-point.
  • Improved hybrid representation of single particle orbitals (APW-like) for significantly reduced memory usage and possible accuracy increase compared to conventional spline representation. https://arxiv.org/abs/1805.07406
  • Norms of orbitals are checked inside QMCPACK to catch conversion errors.
  • Added verbosity setting to QMCPACK output.
  • CUDA can now be enabled with SoA builds.
  • Many improvements to QMCPACK manual, including all new features, CIPSI, 3-body jastrow factor description, spack package, and enabling HTML generation.
  • CMake configuration improvements, particularly around MKL handling.
  • Extensive cleanup of unused source files and unused code paths removed, reducing the number of source lines by over 30 percent.

Known bugs

  • Weight of first block of DMC density is incorrect in CPU code. DMC densities in CUDA GPU code are incorrect for all blocks. #934 and #925
  • Runs with only a single electron may crash. #945

NEXUS

  • Support for GAMESS HDF5 workflows.
  • Nexus accepts command line inputs.
  • Nexus testing via ntest executable.
  • Added GAMESS-NEXUS examples for RHF, CISD, and CASSCF wavefunction.
  • Added support for -nojastrow workflows.
  • Added support for Stampede supercomputer.
  • Added script to build NEXUS user guide.
  • Various bugfixes including to GAMESS input parsing.