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@william-dawson william-dawson released this 29 Feb 12:33
· 8 commits to master since this release
ntpoly-v3.1.0
b1ca2f5
This commit was created on github.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Learn about vigilant mode.

Features:

  • Small benchmark driver
  • Some automatic convergence detection
  • Rudimentary method to estimate homo-lumo gap
  • Python documentation

Improvements:

  • Memory optimizations in multiply
  • Early exit for WOM
  • Intermediate energies printed by WOM (for heat capacity estimate)
  • Write comment feature for the logger
  • Merge triplet lists function

Bug Fixes:

  • Fix use of fractional charge in dense eigensolver
  • Extra warnings added to the debug setting, with appropriate fixes
  • When number of matrix elements couldn't fit in int4, there was a bug
  • TRS4 had some issues with division by zero for the exact solution
  • Enforce F2003 standard
Assets 2
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