isotopic_scattering.cpp File Reference

Definitions corresponding to isotopic_scattering.hpp. More...

#include <cmath>
#include <complex>
#include <limits>
#include <constants.hpp>
#include <periodic_table.hpp>
#include <utilities.hpp>
#include <isotopic_scattering.hpp>

Include dependency graph for isotopic_scattering.cpp:

Functions
std::array< double, 2 >	alma::calc_percentiles_log (const Eigen::Ref< const Eigen::ArrayXXd > &sigma)
	Compute the 25th and 75th percentiles of log(sigma) More...
std::vector< Twoph_process >	alma::find_allowed_twoph (const Gamma_grid &grid, const boost::mpi::communicator &communicator, double scalebroad=1.0)
	Look for allowed two-phonon processes in a regular grid. More...
Eigen::ArrayXXd	alma::calc_w0_twoph (const Crystal_structure &cell, const alma::Gamma_grid &grid, const std::vector< alma::Twoph_process > &processes, const boost::mpi::communicator &comm)
	Compute and the two-phonon contribution to the RTA scattering rates for all vibrational modes on a grid. More...
Eigen::ArrayXXd	alma::calc_w0_twoph (const Crystal_structure &cell, const Eigen::Ref< const Eigen::VectorXd > &gfactors, const alma::Gamma_grid &grid, const std::vector< alma::Twoph_process > &processes, const boost::mpi::communicator &comm)
	Compute and the two-phonon contribution to the RTA scattering rates for all vibrational modes on a grid, with a custom set of g factors. More...

Detailed Description

Definitions corresponding to isotopic_scattering.hpp.

Function Documentation

calc_percentiles_log()

std::array<double, 2> alma::calc_percentiles_log

(

const Eigen::Ref< const Eigen::ArrayXXd > &

sigma

)

Compute the 25th and 75th percentiles of log(sigma)

Parameters

[in]

sigma

an Eigen array with all broadening parameters

Returns

an array containing the 25th and 75th percentiles

calc_w0_twoph() [1/2]

Eigen::ArrayXXd alma::calc_w0_twoph	(	const Crystal_structure &	cell,
		const alma::Gamma_grid &	grid,
		const std::vector< alma::Twoph_process > &	processes,
		const boost::mpi::communicator &	comm
	)

Compute and the two-phonon contribution to the RTA scattering rates for all vibrational modes on a grid.

Parameters

[in]	cell	- a description of the crystal structure
[in]	grid	- phonon spectrum on a regular grid
[in]	processes	- a vector of allowed two-phonon processes
[in]	comm	- an mpi communicator

Returns

a set of scattering rates

calc_w0_twoph() [2/2]

Eigen::ArrayXXd alma::calc_w0_twoph	(	const Crystal_structure &	cell,
		const Eigen::Ref< const Eigen::VectorXd > &	gfactors,
		const alma::Gamma_grid &	grid,
		const std::vector< alma::Twoph_process > &	processes,
		const boost::mpi::communicator &	comm
	)

Compute and the two-phonon contribution to the RTA scattering rates for all vibrational modes on a grid, with a custom set of g factors.

Parameters

[in]	cell	- a description of the crystal structure
[in]	grid	- phonon spectrum on a regular grid
[in]	gfactors	- Pearson deviation coefficient of the mass at each site.
[in]	processes	- a vector of allowed two-phonon processes
[in]	comm	- an mpi communicator

Returns

a set of scattering rates

find_allowed_twoph()

std::vector< Twoph_process > alma::find_allowed_twoph	(	const Gamma_grid &	grid,
		const boost::mpi::communicator &	communicator,
		double	scalebroad = 1.0
	)

Look for allowed two-phonon processes in a regular grid.

Iterate over part of the irreducible q points in the grid (trying to evenly split the equivalence classes over processes) and look for allowed two-phonon processes involving one phonon from that part and another phonon from anywhere in the grid.

Parameters

[in]	grid	- a regular grid containing Gamma
[in]	communicator	- MPI communicator to use
[in]	scalebroad	- factor modulating all the broadenings

Returns

a vector of Twoph_process objects