QMCPACK Release v3.6.0 - 2018-12-19

Download QMCPACK v3.6.0


This release includes a completely new AFQMC implementation, significant performance improvements for large runs, greater functionality in the structure-of-arrays (SoA) code path, support for larger spline data on multiple GPUs, and support for new machines and compilers. The manual has been improved, bugs have been fixed, and source code cleanup continued.

A C++14 and C99 capable compiler, Boost 1.61.0, and CMake 3.6 or greater are now required.

  • Completely updated AFQMC implementation including reduced scaling separable density fitting https://arxiv.org/abs/1810.00284 Documentation and examples will be added in v3.7.0. Contact the developers for use instructions in the interim. #1245

  • Implementation of delayed updates for CPU. Substantial speedups for runs with 100s of electrons, with increasing gains at larger electron counts. See manual for details. #1170

  • Initial support for nested OpenMP to further reduce time-to-solution for large problems. #1082

  • Support for splitting/distributing spline orbital data across multiple GPUs on a single node. #1101

  • Cusp correction for all electron calculations is implemented in the SoA version. #1172

  • Backflow is implemented in the SoA version. #1225

  • K-points with real coefficients are supported in periodic LCAO. #1006

  • Initial support for Summit at OLCF. Revisions may be needed in January 2019 as the software stack is updated. This will be addressed in a new version as required.

  • Initial support for PGI compiler.

  • Build instructions for ARM-based systems. #1148

  • Setup scripts are python 2 and 3 compatible. #1261

  • QMCPACK and NEXUS can now be installed by "make install" after configuring CMake with CMAKE_PREFIX_PATH. #1020

  • Significantly reworked test labeling and categorization system. #1155

  • Partial transition to a new MPI wrapper implementation for greater compatibility.

  • Utilities have been renamed for clarity and to avoid name collisions with other applications. getSupercell is renamed qmc-get-supercell. extract-eshdf-kvectors is renamed qmc-extract-eshdf-kvectors.

Known bugs

Several potentially significant bugs are outstanding and will be addressed in the next release. See list of open bugs.

  • LCAO (Gaussian basis) molecular calculations are incorrect with certain diffusion functions. The reason for this bug is currently unclear. #1145

  • On NVIDIA Volta GPUs some runs show inconsistencies with the CPU version. Standard carbon diamond and LiH tests pass with good agreement with the CPU implementation. #1054

  • QMCPACK will not build with OpenMPI v4.0.0 due to use of deprecated functions. This will be addressed in the next version as the new MPI wrappers are fully adopted. Older OpenMPI libraries are fully capable.


  • Interface to and support for PySCF. #1220

  • Interface to and support for Quantum Package (QP). #1093

  • Support for excited state calculations. #1200

  • qfit is renamed qmc-fit.

  • ntest, sim, redo are renamed nxs-test, nxs-sim, nxs-redo.

  • Many smaller improvements.