IRSpectroscopy.cpp File Reference

#include "parameters_location.h"
#include <Core/Interfaces/Calculator.h>
#include <Core/ModuleManager.h>
#include <Utils/CalculatorBasics/Results.h>
#include <Utils/GeometricDerivatives/NormalModeAnalyzer.h>
#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/IO/FormattedIOUtils.h>
#include <Utils/Math/QuaternionFit.h>
#include <Utils/Optimizer/GradientBased/Lbfgs.h>
#include <Utils/Settings.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <chrono>
#include <iomanip>
#include <iostream>
#include <numeric>

Include dependency graph for IRSpectroscopy.cpp:

Functions
int	main (int argc, char **argv)

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.