Skip to content

v0.4.0

Compare
Choose a tag to compare
@lkwagner lkwagner released this 19 Aug 15:29
· 270 commits to master since this release

Top-line updates -- note that this version of pyqmc will not give results that are compatible with version 0.3.0.

  • Reorganization of the API; check the documentation; you will probably want to import pyqmc.api instead of just pyqmc
  • DMC algorithm is now using Umrigar's new algorithm with very small time step errors.
  • Redesign of Slater and multiple Slater wave function objects. Now support multiple Slater determinants for periodic systems
  • Initial GPU implementation using cupy. We have

Minor changes

  • Superposition wave function
  • Updated documentation
  • DMC now support complex wave functions
  • Performance improvements.
  • Various bugfixes, in particular for PBCs.