IRCalculator.cpp File Reference

#include "IRCalculator.h"
#include "../SpectroscopySettings.h"
#include "../Utils/Spectrum.h"
#include "IntensitiesCalculator.h"
#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/RealTimeSpectroscopy/Utils/LineWidthGenerator.h>
#include <Utils/CalculatorBasics/PropertyList.h>
#include <Utils/CalculatorBasics/Results.h>
#include <Utils/GeometricDerivatives/NormalModeAnalysis.h>
#include <Utils/GeometricDerivatives/NumericalHessianCalculator.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Optimizer/GradientBased/Lbfgs.h>
#include <Utils/Optimizer/GradientBased/SteepestDescent.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <chrono>
#include <iomanip>

Include dependency graph for IRCalculator.cpp:

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.