CISPseudoDensityBuilder.h File Reference

#include "CISData.h"
#include <Sparrow/Implementations/TimeDependent/TimeDependentUtils.h>
#include <Eigen/Core>
#include <Eigen/Sparse>
#include <vector>

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Classes
class	Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
	This class evaluates pseudo-density matrices for the construction of the sigma-vectors in the Davidson-Liu algorithm. The calculation is performed according to J. B. Foresman, M. Head-Gordon, J. A. Pople and M. J. Frisch; J. Phys. Chem. 1992, 96, 1, 135-149. More...

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.