QCSCFAlgo.hpp File Reference

#include "QCSCFBaseAlgo.hpp"

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Classes

class  QCSCFAlgo
 SCF Algorithms for the classical Roothaan-Hall equations. QCSCFAlgo contains SCF algorithms to solve the Roothaan-Haal equations. The algorithms are
  • Fixed Point (Classical method)
  • Level-Shifting algorithm
  • Optimal Damping algorithm.
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