Release notes for v1.4


  • Modified exchange integrals for complex read in systems for CCMC and FCIQMC solids calculations as mentioned in HANDE-QMC developers/J. S. Spencer et al., J. Chem. Theory Comput., published online (2019)
  • Functionality for multireference stochastic coupled cluster, as implemented by M-A. Filip, C. J. C. Scott and A. J. W Thom (unpublished)
  • Weighted excitation generators for CCMC and FCIQMC called “Heat-Bath/Uniform Cauchy-Schwarz” excitation generators in V.A. Neufeld, A.J.W. Thom, J. Chem. Theory Comput., 15, 1, 127-140 (2019), related to S. D. Smart, G. H. Booth, and A. Alavi, unpublished (whose excitation generators are mentioned in L. R. Schwarz, PhD thesis, Cambridge (2017)) for molecular read in systems.





Bug Fixes

  • When using pattempt_update and OpenMP simulataneously, there were potential race conditions when updating pattempt_single which have been fixed now.
  • Previously, the k-points were printed off incorrectly in the symmetry table when doing solids CCMC/FCIQMC calculations.
  • Fixed problems when using Quasi-Newton and k space lattice model systems (Hubbard model).