What’s new in version 1.2? (not an exhaustive list)

  • We are now on restart file version number 2.

Features

  • Auto-shift-damping

  • Blocking-on-the-fly

  • Complex CCMC

  • DMQMC structure factor

  • DMQMC momentum distribution

  • Logging of CCMC stochastic selection

  • Lua “cookbook”

  • Reduced Density Matrices

  • Replica Tricks for CIQMC

  • Semi stochastic quasi-Newton

  • Truncated and Even Selection

  • Use of real cumulative populations in CCMC

  • Write to arbitrary output file

Bug Fixes

  • Storing projected energy in restart file to avoid estimation based on configuration interaction when restarting coupled cluster. Once we allow the rng state to be stored as well, this means continous Markov chains across restarting in CCMC. Before this bug fix, the initial projected energy when restarting was (usually) different from what it should have been.

  • Reading in semistochastic restart files.

Improvements to Stability and Robustness and Version Updates

  • Move to LUA 5.3.3

  • Removed support for GCC 4.7 and below

  • Improve HDF5 support

  • Improve broadcasting of integrals

  • Alter how HANDE decides whether the shift should be varied or not when restarting.

  • Improve direct LANCZOS hamiltonian memory handling.

  • Improve dealing with HANDE.COMM in multi node calculations.

  • Fix logging of death step

  • Correctly convert 32 and 64 bit strings in restart files.

Pyhande Updates

  • Compatibility with Pandas 0.20

  • Extend lazy.py to deal with Simple FCIQMC and fix how QMC calculations are detected.

  • Allow multiple canonical calculations to be averaged.