ewaldsolvers.h File Reference

#include <chrono>
#include <cmath>
#include <limits>
#include <Eigen/Eigenvalues>
#include <boost/format.hpp>
#include "votca/tools/constants.h"
#include "votca/xtp/eigen.h"
#include "votca/xtp/ewaldperiodicdipoleoperator.h"
#include "votca/xtp/ewaldregistry.h"
#include "votca/xtp/logger.h"

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Classes
struct	votca::xtp::PcgIndefinitenessResult
class	votca::xtp::EwaldSitePolarizabilityBlocks
struct	votca::xtp::JorResult

Namespaces
namespace	votca
	Provides a means for comparing floating point numbers.
namespace	votca::xtp
	Charge transport classes.

Macros
#define	VOTCA_XTP_EWALDSOLVERS_H

Functions
template<typename Preconditioner>
PcgIndefinitenessResult	votca::xtp::SolveWithIndefinitenessCheck (const EwaldPeriodicDipoleOperator &op, Preconditioner &precond, const Eigen::VectorXd &b, Index max_iter, double tol, Logger &log, std::chrono::steady_clock::time_point t_start)
double	votca::xtp::SiteRelativeDipoleChange (const Eigen::Vector3d &U0, const Eigen::Vector3d &U1)
JorResult	votca::xtp::SolveWithJOR (const EwaldPeriodicDipoleOperator &op, const EwaldSitePolarizabilityBlocks &site_p, const Eigen::VectorXd &b, Index max_iter, double omega, Logger &log, std::chrono::steady_clock::time_point t_start, bool match_legacy_first_step)

Macro Definition Documentation

VOTCA_XTP_EWALDSOLVERS_H

#define VOTCA_XTP_EWALDSOLVERS_H

Definition at line 22 of file ewaldsolvers.h.