steady_montecarlo1d.cpp File Reference

VRMC solver based on the Peraud-Hadjiconstantinou method [APL 101, 153114 (2012)]. More...

#include <string>
#include <vector>
#include <map>
#include <iostream>
#include <fstream>
#include <algorithm>
#include <Eigen/Dense>
#include <boost/format.hpp>
#include <boost/filesystem.hpp>
#include <boost/serialization/map.hpp>
#include <boost/mpi.hpp>
#include <boost/property_tree/ptree.hpp>
#include <boost/property_tree/xml_parser.hpp>
#include <boost/math/distributions/gamma.hpp>
#include <randutils.hpp>
#include <cmakevars.hpp>
#include <constants.hpp>
#include <utilities.hpp>
#include <io_utils.hpp>
#include <structures.hpp>
#include <bulk_hdf5.hpp>
#include <sampling.hpp>
#include <bulk_properties.hpp>
#include <deviational_particle.hpp>
#include <isotopic_scattering.hpp>
#include <analytic1d.hpp>

Include dependency graph for steady_montecarlo1d.cpp:

Classes
class	Steady_1d_simulator
	Class that helps run simulations of general 1D structures sandwiched between two thermal reservoirs, in the steady-state regime. More...

Functions
double	gamma_pdf (double k, double theta, double x)
	Probability density function for a Gamma distribution. More...
int	get_bin_index (const Eigen::Ref< const Eigen::VectorXd > &xgrid, double xtarget)
	Helper function that determines in which position bin of the a particle is situated. More...
double	calc_dotEeff_wall (const alma::Crystal_structure &poscar, const alma::Gamma_grid &grid, double Twall, double Tref, const Eigen::Ref< const Eigen::Vector3d > &normal)
	Compute the deviational power per unit area at an isothermal surface. More...
int	main (int argc, char **argv)

Variables
boost::filesystem::path	launch_path
	Working directory of the user.
std::string	target_directory = "AUTO"
	Target directory for writing output.

Detailed Description

VRMC solver based on the Peraud-Hadjiconstantinou method [APL 101, 153114 (2012)].

Internally the solver runs multiple partial simulations. This allows us to provide the stochastic uncertainty on the reported output variables.

Function Documentation

calc_dotEeff_wall()

double calc_dotEeff_wall ( const alma::Crystal_structure &  poscar, const alma::Gamma_grid &  grid, double  Twall, double  Tref, const Eigen::Ref< const Eigen::Vector3d > &  normal  )

inline

Compute the deviational power per unit area at an isothermal surface.

Parameters

[in]	poscar	- a description of the unit cell
[in]	grid	- phonon spectrum on a regular grid
[in]	Twall	- the temperature of the wall in K
[in]	Tref	- the simulation temperature in K
[in]	normal	- a normal vector pointing out of the wall

Returns

the deviational power per unit area in units of kB / ps / nm ** 2

gamma_pdf()

double gamma_pdf	(	double	k,
		double	theta,
		double	x
	)

Probability density function for a Gamma distribution.

Parameters

[in]	k	- shape parameter
[in]	theta	- scale parameter
[in]	x	- point at which to evaluate the function

Returns

the value of the pdf

get_bin_index()

int get_bin_index ( const Eigen::Ref< const Eigen::VectorXd > &  xgrid, double  xtarget  )

inline

Helper function that determines in which position bin of the a particle is situated.

Parameters

[in]

xgrid

- sorted grid of x values defining the bins [in] xtarget - position of the particle

Returns

the index of the bin where the particle is