shengbte_iter.cpp File Reference

Definitions corresponding to shengbte_iter.hpp. More...

#include <shengbte_iter.hpp>

Include dependency graph for shengbte_iter.cpp:

Functions
Eigen::MatrixXd	alma::calc_shengbte_kappa (const alma::Crystal_structure &poscar, const alma::Gamma_grid &grid, const alma::Symmetry_operations &syms, std::vector< alma::Threeph_process > &threeph_procs, std::vector< alma::Twoph_process > &twoph_procs, double T, const boost::mpi::communicator &comm, double tolerance=1e-4, std::size_t maxiter=1000)
	Compute the full thermal conductivity tensor use the Omini-Sparavigna iterative approach. More...

Detailed Description

Definitions corresponding to shengbte_iter.hpp.

Function Documentation

calc_shengbte_kappa()

Eigen::MatrixXd alma::calc_shengbte_kappa	(	const alma::Crystal_structure &	poscar,
		const alma::Gamma_grid &	grid,
		const alma::Symmetry_operations &	syms,
		std::vector< alma::Threeph_process > &	threeph_procs,
		std::vector< alma::Twoph_process > &	twoph_procs,
		double	T,
		const boost::mpi::communicator &	comm,
		double	tolerance = 1e-4,
		std::size_t	maxiter = 1000
	)

Compute the full thermal conductivity tensor use the Omini-Sparavigna iterative approach.

Parameters

[in]	poscar	- description of the unit cell
[in]	grid	- phonon spectrum on a regular q-point grid
[in]	syms	- symmetry operations object
[in,out]	threeph_procs	- list of 3-phonon processes
[in,out]	twoph_procs	- list of 2-phonon processes
[in]	T	- temperature in K
[in]	comm	- communicator used to synchronize all processes
[in]	tolerance	- maximum change in the norm betwwen iterations used as the convergence criterion
[in]	maxiter	- maximum number of iterations before giving up

Returns

the thermal conductivity tensor in SI units