CISLinearResponseTimeDependentCalculator.h File Reference

Top class responsible for CIS calculations of excited states. This class calculates the CIS excited states via a direct algorithm to avoid the O(N^5) 4-index transformation. This class works for all the NDDO methods implemented in Sparrow: MNDO, AM1, PM3, RM1, PM6. More...

#include "CISSigmaVectorEvaluator.h"
#include <Core/Interfaces/CalculatorWithReference.h>
#include <Sparrow/Implementations/TimeDependent/LinearResponseCalculator.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/Math/IterativeDiagonalizer/SpinAdaptedEigenContainer.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <Eigen/Core>
#include <Eigen/Sparse>
#include <chrono>
#include <memory>
#include <numeric>

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Classes
class	Scine::Sparrow::CISLinearResponseTimeDependentCalculator

Detailed Description

Top class responsible for CIS calculations of excited states. This class calculates the CIS excited states via a direct algorithm to avoid the O(N^5) 4-index transformation. This class works for all the NDDO methods implemented in Sparrow: MNDO, AM1, PM3, RM1, PM6.

Copyright

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

Precondition

The Sparrow::NDDOMethodWrapper given in the constructor must contain the calculated 2-electron integrals.

The Core::Calculator given as reference must derive from Sparrow::NDDOMethodWrapper, so it still does not work with any Core::Calculator.