alma::Twoph_process Class Reference

Representation of a elastic two-phonon process. More...

#include <isotopic_scattering.hpp>

Collaboration diagram for alma::Twoph_process:

Public Member Functions
	Twoph_process (std::size_t _c, const std::array< std::size_t, 2 > &_q, const std::array< std::size_t, 2 > &_alpha, double _domega, double _sigma)
	Basic constructor.
	Twoph_process (const Twoph_process &original)
	Copy constructor.
	Twoph_process (std::size_t _c, const std::array< std::size_t, 2 > &_q, const std::array< std::size_t, 2 > &_alpha, double _domega, double _sigma, double _gaussian)
	Explicit constructor used when deserializing objects of this class. More...
double	compute_gamma (const Crystal_structure &cell, const Gamma_grid &grid) const
	Get the "partial scattering rate" Gamma for this process. More...
double	compute_gamma (const Crystal_structure &cell, const Eigen::Ref< const Eigen::VectorXd > &gfactors, const Gamma_grid &grid) const
	Get the "partial scattering rate" Gamma for this process. More...

Public Attributes
const std::size_t	c
	Equivalence class of the first phonon.
const std::array< std::size_t, 2 >	q
	q point indices of each of the two phonons involved.
const std::array< std::size_t, 2 >	alpha
	Mode indices of the two phonons involved.

Friends
class	boost::serialization::access
template<class Archive >
void	boost::serialization::save_construct_data (Archive &ar, const Twoph_process *t, const unsigned int file_version)
void	save_bulk_hdf5 (const char *filename, const std::string &description, const Crystal_structure &cell, const Symmetry_operations &symmetries, const Gamma_grid &grid, const std::vector< Threeph_process > &processes, const boost::mpi::communicator &comm)
	Save all relevant information about a bulk material to an HDF5 file. More...
std::tuple< std::string, std::unique_ptr< Crystal_structure >, std::unique_ptr< Symmetry_operations >, std::unique_ptr< Gamma_grid >, std::unique_ptr< std::vector< Threeph_process > > >	load_bulk_hdf5 (const char *filename, const boost::mpi::communicator &comm)
	Reconstruct all data structures from a file saved with save_bulk_hdf5(). More...

Detailed Description

Representation of a elastic two-phonon process.

Constructor & Destructor Documentation

Twoph_process()

alma::Twoph_process::Twoph_process ( std::size_t  _c, const std::array< std::size_t, 2 > &  _q, const std::array< std::size_t, 2 > &  _alpha, double  _domega, double  _sigma, double  _gaussian  )

inline

Explicit constructor used when deserializing objects of this class.

Save time by avoiding the calculatio of this->gaussian.

Member Function Documentation

compute_gamma() [1/2]

double alma::Twoph_process::compute_gamma	(	const Crystal_structure &	cell,
		const Gamma_grid &	grid
	)		const

Get the "partial scattering rate" Gamma for this process.

Parameters

[in]	cell	- description of the unit cell
[in]	grid	- regular grid with phonon spectrum

Returns

Gamma, the partial scattering rate

compute_gamma() [2/2]

double alma::Twoph_process::compute_gamma	(	const Crystal_structure &	cell,
		const Eigen::Ref< const Eigen::VectorXd > &	gfactors,
		const Gamma_grid &	grid
	)		const

Get the "partial scattering rate" Gamma for this process.

using a custom set of g factors.

Parameters

[in]	cell	- description of the unit cell
[in]	gfactors	- Pearson deviation coefficient of the mass at each site.
[in]	grid	- regular grid with phonon spectrum

Returns

Gamma, the partial scattering rate

Friends And Related Function Documentation

load_bulk_hdf5

std::tuple<std::string, std::unique_ptr<Crystal_structure>, std::unique_ptr<Symmetry_operations>, std::unique_ptr<Gamma_grid>, std::unique_ptr<std::vector<Threeph_process> > > load_bulk_hdf5 ( const char *  filename, const boost::mpi::communicator &  comm  )

friend

Reconstruct all data structures from a file saved with save_bulk_hdf5().

Parameters

[in]	filename	- path to the HDF5 file
[in]	comm	- MPI communicator used to determine which part of the data to load in this process.

Returns

a tuple with all the information in the file, namely: description - a free-format description cell - description of the unit cell symmetries - symmetry operations of the unit cell grid - phonon spectrum on a refular grid processes - allowed three-phonon processes

save_bulk_hdf5

void save_bulk_hdf5 ( const char *  filename, const std::string &  description, const Crystal_structure &  cell, const Symmetry_operations &  symmetries, const Gamma_grid &  grid, const std::vector< Threeph_process > &  processes, const boost::mpi::communicator &  comm  )

friend

Save all relevant information about a bulk material to an HDF5 file.

Parameters

[in]	filename	- path to the HDF5 file. It can be NULL for all processes except the one with rank == 0.
[in]	description	- a free-format description
[in]	cell	- description of the unit cell
[in]	symmetries	- symmetry operations of the unit cell
[in]	grid	- phonon spectrum on a refular grid
[in]	processes	- allowed three-phonon processes
[in]	comm	- MPI communicator used to coordinate with all other processes

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

• isotopic_scattering.hpp
• isotopic_scattering.cpp