winak package

Subpackages

• winak.curvilinear package
  • Submodules
  • winak.curvilinear.Coordinates module
  • winak.curvilinear.InternalCoordinates module
  • winak.curvilinear.cICTools module
  • Module contents
• winak.globaloptimization package
  • Submodules
  • winak.globaloptimization.betterhopping module
  • winak.globaloptimization.delocalizer module
  • winak.globaloptimization.disspotter module
  • winak.globaloptimization.manalyzer module
  • Module contents
• winak.screening package
  • Submodules
  • winak.screening.composition module
  • winak.screening.criterion module
  • winak.screening.displacer module
  • winak.screening.energyevaluator module
  • winak.screening.ultimatescreener module
  • Module contents

Submodules

winak.AtomInfo module

Frequently used element information for Quantum Chemistry

winak.AtomInfo.sortkeys(d)

Returns the keys of dictionary d sorted by their values. this function could be useful.

winak.AtomInfo.sym2no(a)

winak.constants module

This module contains important constants and conversion factors.

Module contents

winak - Global Optimization and Curvilinear Coordinates Konstantin Krautgasser and Reinhard J. Maurer 2014