SpectroscopySettings.h File Reference

#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/Optimizer/GradientBased/Bfgs.h>
#include <Utils/Optimizer/GradientBased/GradientBasedCheck.h>
#include <Utils/Settings.h>
#include <Utils/UniversalSettings/DoubleDescriptor.h>
#include <Utils/UniversalSettings/ParametrizedOptionValue.h>
#include <Utils/UniversalSettings/SettingPopulator.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <cassert>

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Classes
class	Scine::Sparrow::RealTimeSpectroscopy::SpectroscopySettings
class	Scine::Sparrow::RealTimeSpectroscopy::IRSettings
class	Scine::Sparrow::RealTimeSpectroscopy::UvVisSettings
struct	Scine::Sparrow::RealTimeSpectroscopy::GeometryOptimizationProfile
struct	Scine::Sparrow::RealTimeSpectroscopy::VeryTightOptimizationProfile
struct	Scine::Sparrow::RealTimeSpectroscopy::TightOptimizationProfile
struct	Scine::Sparrow::RealTimeSpectroscopy::MediumOptimizationProfile
struct	Scine::Sparrow::RealTimeSpectroscopy::LooseOptimizationProfile
struct	Scine::Sparrow::RealTimeSpectroscopy::VeryLooseOptimizationProfile

Functions
std::unique_ptr < GeometryOptimizationProfile >	Scine::Sparrow::RealTimeSpectroscopy::profileFactory (const Utils::Settings &settings, const std::string &profile)

Variables
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::resolutionOption = "spectrum_resolution"
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::fwhmOption = "spectrum_fwhm"
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::gradientThresholdOption = "gradient_threshold"
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::partialHessianOption = "partial_hessian"
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::projectionOption = "gradient_projection"
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::partialHessianRMSDDeviationOption = "partial_hessian_RMSD_deviation"
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::uvVisGuessPropagatorDiisDimension = "uv_vis_diis_max_dimension"
constexpr const char *	Scine::Sparrow::RealTimeSpectroscopy::optimizationProfileOption = "optimization_profile"

Detailed Description

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.