Version 3.0 of NTPoly is now available.

Going from version 2.7 to 3.0 includes the following changes.

Version upped to 3 because of a significant change to the density matrix solver interfaces (not because there are a ton of new features). Basically, instead of an integer for the number of electrons, it now takes in a float which is the trace of the density matrix you want. This clarifies some of the factors of two issues, and leaves room for partial occupancy.

Additionally, to make the SolverParameters_t objects, you should now call ConstructSolverParameters.

Features:

  • Floating point number for number of electrons
  • IsIdentity routine
  • Similarity transform helper
  • McWeeny step helper
  • Reduce dimension feature
  • Maps with integer optional data
  • Should avoid assign alloc everywhere, including data types, using proper copy routines for all derived types.
  • Print the process grid information.
  • Fix integer out of bounds potential issue in I/O.
  • Eigensolver based dense fallback for most routines.
  • Wave operator minimization method.