TDDFTBCalculator.cpp File Reference

#include "TDDFTBCalculator.h"
#include "BasisPruner.h"
#include "TDDFTBData.h"
#include "TDDFTBEigenvalueSolver.h"
#include "TDDFTBSettings.h"
#include <Sparrow/Implementations/Dftb/DFTBMethodWrapper.h>
#include <Sparrow/Implementations/Dftb/Dftb0/Wrapper/DFTB0MethodWrapper.h>
#include <Sparrow/Implementations/Dftb/Utils/DipoleUtils/TransitionChargesCalculator.h>
#include <Sparrow/Implementations/Exceptions.h>
#include <Sparrow/Implementations/TimeDependent/DiagonalPreconditionerEvaluator.h>
#include <Sparrow/Implementations/TimeDependent/TimeDependentUtils.h>
#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/CalculatorBasics/PropertyList.h>
#include <Utils/Constants.h>
#include <Utils/IO/NativeFilenames.h>
#include <Utils/Scf/LcaoUtils/ElectronicOccupation.h>
#include <Utils/Scf/MethodExceptions.h>
#include <Utils/TimeDependent/TransitionDipoleCalculator.h>

Include dependency graph for TDDFTBCalculator.cpp:

Functions
auto	Scine::Sparrow::orderGuess (std::shared_ptr< TDDFTBCalculator::GuessSpecifier > guess, std::vector< int > orderMap) -> std::shared_ptr< TDDFTBCalculator::GuessSpecifier >
auto	Scine::Sparrow::detail::getLabels (const OrderedInput< Utils::Reference::Restricted > &input) -> std::vector< std::string >
auto	Scine::Sparrow::detail::getLabels (const OrderedInput< Utils::Reference::Unrestricted > &input) -> std::vector< std::string >
template<>
void	Scine::Sparrow::TDDFTBCalculator::solveEigenvalueProblem< Utils::Reference::Restricted > (Utils::SpinAdaptedElectronicTransitionResult &transitionResult, const std::unique_ptr< TDDFTBEigenvalueSolver< Utils::Reference::Restricted >> &solver, int numberOfRoots, int initialSubspaceDimension)
template<>
void	Scine::Sparrow::TDDFTBCalculator::solveEigenvalueProblem< Utils::Reference::Unrestricted > (Utils::SpinAdaptedElectronicTransitionResult &transitionResult, const std::unique_ptr< TDDFTBEigenvalueSolver< Utils::Reference::Unrestricted >> &solver, int numberOfRoots, int initialSubspaceDimension)

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.