shengbtepp.cpp File Reference

Emulate ShengBTE using the facilities in the ALMA library. More...

#include <cstdlib>
#include <iostream>
#include <fstream>
#include <iomanip>
#include <algorithm>
#include <vector>
#include <string>
#include <complex>
#include <functional>
#include <Eigen/Dense>
#include <boost/mpi.hpp>
#include <boost/format.hpp>
#include <boost/filesystem.hpp>
#include <boost/math/special_functions/pow.hpp>
#include <boost/algorithm/string.hpp>
#include <boost/iostreams/stream_buffer.hpp>
#include <boost/iostreams/device/null.hpp>
#include <boost/math/distributions/normal.hpp>
#include <symmetry.hpp>
#include <utilities.hpp>
#include <structures.hpp>
#include <vasp_io.hpp>
#include <qpoint_grid.hpp>
#include <bulk_properties.hpp>
#include <dos.hpp>
#include <isotopic_scattering.hpp>
#include <processes.hpp>
#include <shengbte_iter.hpp>

Include dependency graph for shengbtepp.cpp:

Classes
struct	sheng_allocations
	Data structure containing the information in an allocations namelist from ShengBTE. More...
struct	sheng_parameters
	Data structure containing the information in a parameters namelist from ShengBTE. More...
struct	sheng_flags
	Data structure containing the information in a flags namelist from ShengBTE. More...

Functions
sheng_allocations	read_sheng_allocations (void)
	Parse the allocations namelist from a CONTROL file in the current directory.
sheng_parameters	read_sheng_parameters (void)
	Parse the flags namelist from a CONTROL file in the current directory.
sheng_flags	read_sheng_flags (void)
	Parse the flags namelist from a CONTROL file in the current directory.
void	read_sheng_scell (struct sheng_allocations *allocs, int *na, int *nb, int *nc)
	Read the supercell size from a CONTROL file in the current directory.
void	read_sheng_lattvec (struct sheng_allocations *allocs, double lattvec[3][3])
	Read the lattice vectors (including lfactor) from a CONTROL file in the current directory. More...
void	read_sheng_epsilon (struct sheng_allocations *allocs, double epsilon[3][3])
	Read the dielectric tensor from a CONTROL file in the current directory.
void	read_sheng_types (struct sheng_allocations *allocs, int *types)
	Read the list of atom types from a CONTROL file in the current directory.
void	read_sheng_masses (struct sheng_allocations *allocs, double *types)
	Read the list of element masses from a CONTROL file in the current directory. More...
void	read_sheng_gfactors (struct sheng_allocations *allocs, double *types)
	Read the list of mass disorder "g" factors from a CONTROL file in the current directory. More...
void	read_sheng_position (struct sheng_allocations *allocs, int index, double position[3])
	Read the coordinates of an atom from a CONTROL file in the current directory. More...
void	read_sheng_born (struct sheng_allocations *allocs, int index, double born[3][3])
	Read the Born effective charge tensor of an atom from a CONTROL file in the current directory. More...
void	read_sheng_element (struct sheng_allocations *allocs, int index, char element[4])
	Read an element name from a CONTROL file in the current directory.
std::unique_ptr< std::ostream >	open_from_master (const std::string &filename)
std::string	gen_subdir_name (double T)
	Create a directory name corresponding to a given temperature. More...
std::array< double, 2 >	calc_percentiles_log (const Eigen::Ref< const Eigen::ArrayXXd > &sigma)
	Compute the 25th and 75th percentiles of log(sigma) More...
Eigen::ArrayXXd	calc_mode_gruneisen (const alma::Crystal_structure &cell, const alma::Gamma_grid &grid, const std::vector< alma::Thirdorder_ifcs > &fc3)
	Compute the Grüneisen parameter for each mode on a grid. More...
double	calc_total_gruneisen (const alma::Gamma_grid &grid, const Eigen::Ref< const Eigen::ArrayXXd > &modegrun, double T)
	Compute the total Grüneisen parameter as a weighted average of mode Grüneisen parameters. More...
int	main (int argc, char **argv)

Variables
boost::iostreams::stream_buffer< boost::iostreams::null_sink >	null_buf

Detailed Description

Emulate ShengBTE using the facilities in the ALMA library.

The binary generated from this file will read a ShengBTE CONTROL file, perform the same calculation as ShengBTE would, and generate a ShengBTE-compatible output. A few limitations apply: in particular, support for nanowire calculations using the method described in Phys. Rev. B 85 (2012) 195436 is not implemented.

Function Documentation

calc_mode_gruneisen()

Eigen::ArrayXXd calc_mode_gruneisen	(	const alma::Crystal_structure &	cell,
		const alma::Gamma_grid &	grid,
		const std::vector< alma::Thirdorder_ifcs > &	fc3
	)

Compute the Grüneisen parameter for each mode on a grid.

Parameters

[in]	cell	- description of the unit cell
[in]	grid	- regular grid with phonon spectrum
[in]	fc3	- set of third-order force constants

Returns

an array with the mode Grüneisen parameters for each q point and each branch.

calc_percentiles_log()

std::array<double, 2> 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_total_gruneisen()

double calc_total_gruneisen	(	const alma::Gamma_grid &	grid,
		const Eigen::Ref< const Eigen::ArrayXXd > &	modegrun,
		double	T
	)

Compute the total Grüneisen parameter as a weighted average of mode Grüneisen parameters.

Parameters

[in]	grid	- regular grid with phonon spectrum
[in]	modegrun	- Grüneisen parameters for each q point and each branch
[in]	T	- temperature in K

Returns

the total Grüneisen parameter at the given temperature

gen_subdir_name()

std::string gen_subdir_name

(

double

T

)

Create a directory name corresponding to a given temperature.

Parameters

[in]

T

- temperature in K @

read_sheng_born()

void read_sheng_born	(	struct sheng_allocations *	allocs,
		int	index,
		double	born[3][3]
	)

Read the Born effective charge tensor of an atom from a CONTROL file in the current directory.

read_sheng_gfactors()

void read_sheng_gfactors	(	struct sheng_allocations *	allocs,
		double *	types
	)

Read the list of mass disorder "g" factors from a CONTROL file in the current directory.

read_sheng_lattvec()

void read_sheng_lattvec	(	struct sheng_allocations *	allocs,
		double	lattvec[3][3]
	)

Read the lattice vectors (including lfactor) from a CONTROL file in the current directory.

read_sheng_masses()

void read_sheng_masses	(	struct sheng_allocations *	allocs,
		double *	types
	)

Read the list of element masses from a CONTROL file in the current directory.

read_sheng_position()

void read_sheng_position	(	struct sheng_allocations *	allocs,
		int	index,
		double	position[3]
	)

Read the coordinates of an atom from a CONTROL file in the current directory.

Variable Documentation

null_buf

boost::iostreams::stream_buffer<boost::iostreams::null_sink> null_buf

Initial value:

{
    boost::iostreams::null_sink()}