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@william-dawson william-dawson released this 23 May 13:53
· 32 commits to master since this release
ntpoly-v3.0.0
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Learn about vigilant mode.

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.

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.
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