PIQTSTJob.cpp File Reference

#include "eon/ConFileIO.h"
#include "eon/EonLogger.h"
#include "eon/Matter.h"
#include "eon/PIQTST.h"
#include "eon/Parameters.h"
#include "eon/Tunneling.h"
#include <Eigen/Eigenvalues>
#include <algorithm>
#include <cmath>
#include <fstream>
#include <iomanip>
#include <limits>
#include <sstream>
#include <stdexcept>

Go to the source code of this file.

Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.
namespace	eonc::piqtst

Functions
void	eonc::piqtst::validateOptions (const instanton_options_t &o)
	Throws std::invalid_argument on an inconsistent [Instanton] pi_* key.
std::vector< std::string >	eonc::piqtst::runAfterInstanton (const Parameters &params, Potential &pot, const Matter &reactant, const Matter &saddle, const MatrixXd &hSaddle, const std::vector< VectorXd > &pathQ, const std::vector< double > &temperatures, std::vector< std::pair< std::string, double > > &extras)
	[Instanton] mode rate with pi_planes > 0: the planes and rate at each temperature, and with pi_recrossing_parents > 0 the transmission factor on the top plane and k_RPMD = kappa k_PI-QTST.