SphericalDataNumerical.cpp File Reference

#include <vector>
#include <utils/Point.h>
#include <utils/TypeConfig.h>
#include "SphericalHarmonicFunctions.h"
#include "SmoothCutoffFunctions.h"
#include <utils/Spline.h>
#include "BoostAutoDiff.h"
#include <cmath>
#include <atoms/SphericalDataNumerical.h>

Include dependency graph for SphericalDataNumerical.cpp:

Namespaces
namespace	dftefe
	dealii includes
namespace	dftefe::atoms
namespace	dftefe::atoms::SphericalDataInternal

Functions
void	dftefe::atoms::SphericalDataInternal::getValueAnalytical (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, double &value)
void	dftefe::atoms::SphericalDataInternal::getGradientValueAnalytical (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double cutoffTolerance, const double radiusTolerance, std::vector< double > &gradient)
void	dftefe::atoms::SphericalDataInternal::getHessianValueAnalytical (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double cutoffTolerance, const double radiusTolerance, std::vector< double > &gradient)
void	dftefe::atoms::SphericalDataInternal::getValueAutoDiff (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, double &value)
void	dftefe::atoms::SphericalDataInternal::getGradientValueAutoDiff (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double radiusTolerance, std::vector< double > &gradient)
void	dftefe::atoms::SphericalDataInternal::getHessianValueAutoDiff (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double radiusTolerance, std::vector< double > &hessian)