DirectCalculationsHelper.h File Reference

#include <memory>

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Functions
void	Scine::MMParametrization::DirectCalculationsHelper::performReferenceCalculations (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, std::string baseWorkingDir, Core::Log &log)
	Optimizes the molecular structure, calculates the reference Hessian and Mayer bond orders directly through the SCINE interface. If the use_gaussian keyword is set to false, it also calculates the atomic partial charges. It is used during the "direct" mode in CalculationManager.
void	Scine::MMParametrization::DirectCalculationsHelper::calculateAtomicChargesWithGaussian (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, std::string baseWorkingDir, Core::Log &log)
	Calculate the atomic charges directly through the SCINE ExternalQC/Gaussian interface if setting use_gaussian is set to true. It is used during the "direct" mode in CalculationManager.

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.