alma::analytic1D::MSD_calculator_RealTime Class Reference

Class for computing the exact analytical RTA solution for mean square thermal energy displacement in time domain. More...

#include <analytic1d.hpp>

Public Member Functions
	MSD_calculator_RealTime (const alma::Crystal_structure *poscar, const alma::Gamma_grid *grid, const Eigen::ArrayXXd *w, double T)
	Constructor: initialise internal variables.
void	setDirection (const Eigen::Vector3d unitvector)
	Function setting the thermal transport axis.
void	setLinGrid (double tmin, double tmax, int Nt)
	Construct a linear time grid from tmin to tmax with Nt elements.
void	setLogGrid (double tmin, double tmax, int Nt)
	Construct a logarithmic time grid from tmin to tmax with Nt elements.
void	setTimeGrid (const Eigen::Ref< const Eigen::VectorXd > tgrid)
	Manually set a time grid.
Eigen::VectorXd	getGrid ()
	Retrieve the timegrid.
void	normaliseOutput (bool norm)
	Optional choice to normalise calculated results by Fourier solution 2*D*t. More...
double	getDiffusivity ()
	Retrieve Fourier diffusivity.
Eigen::VectorXd	getMSD ()
	Compute MSD and retrieve it.

Detailed Description

Class for computing the exact analytical RTA solution for mean square thermal energy displacement in time domain.

Calculations are performed by numerically inverting output from MSD_calculator_Laplace to time domain with a Gaver-Stehfest scheme.

Member Function Documentation

normaliseOutput()

void alma::analytic1D::MSD_calculator_RealTime::normaliseOutput

(

bool

norm

)

Optional choice to normalise calculated results by Fourier solution 2*D*t.

---

The documentation for this class was generated from the following files:

• analytic1d.hpp
• analytic1d.cpp