vasp_io.hpp File Reference

Routines to load files coming from the VASP + Phonopy ecosystem. More...

#include <Eigen/Dense>
#include <structures.hpp>

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Functions
std::unique_ptr< Crystal_structure >	alma::load_POSCAR (const char *filename)
	Build a Crystal_structure object from a VASP POSCAR file. More...
std::unique_ptr< Harmonic_ifcs >	alma::load_FORCE_CONSTANTS (const char *filename, const Crystal_structure &cell, const int na, const int nb, const int nc)
	Create a Harmonic_ifcs object from the information stored in a Phonopy FORCE_CONSTANTS file. More...
Eigen::ArrayXXd	alma::load_FORCE_CONSTANTS_raw (const char *filename)
	Load the data in a FORCE_CONSTANTS file and return it as a raw matrix. More...
std::unique_ptr< Dielectric_parameters >	alma::load_BORN (const char *filename)
	Create a Dielectric_parameters object from a Phonopy BORN file. More...
std::unique_ptr< std::vector< Thirdorder_ifcs > >	alma::load_FORCE_CONSTANTS_3RD (const char *filename, const Crystal_structure &cell)
	Create a std::vector of Thirdorder_ifcs objects from a FORCE_CONSTANTS_3RD file. More...

Detailed Description

Routines to load files coming from the VASP + Phonopy ecosystem.

Function Documentation

load_BORN()

std::unique_ptr< Dielectric_parameters > alma::load_BORN

(

const char *

filename

)

Create a Dielectric_parameters object from a Phonopy BORN file.

Note that the first line is ignored and VASP's default units are assumed.

Parameters

[in]

filename

- path to the BORN file

Returns

a Dielectric_parameters object containing all the information in the BORN file.

load_FORCE_CONSTANTS()

std::unique_ptr< Harmonic_ifcs > alma::load_FORCE_CONSTANTS	(	const char *	filename,
		const Crystal_structure &	cell,
		const int	na,
		const int	nb,
		const int	nc
	)

Create a Harmonic_ifcs object from the information stored in a Phonopy FORCE_CONSTANTS file.

Parameters

[in]	filename	- path to the FORCE_CONSTANTS file
[in]	cell	- description of the unit cell
[in]	na	- number of unit cells along the first axis
[in]	nb	- number of unit cells along the second axis
[in]	nc	- number of unit cells along the third axis

Returns

a Harmonic_ifcs object with the structure contained in the file.

load_FORCE_CONSTANTS_3RD()

std::unique_ptr< std::vector< Thirdorder_ifcs > > alma::load_FORCE_CONSTANTS_3RD	(	const char *	filename,
		const Crystal_structure &	cell
	)

Create a std::vector of Thirdorder_ifcs objects from a FORCE_CONSTANTS_3RD file.

The format of the file is described in the ShengBTE documentation.

Parameters

[in]	filename	- path to the BORN file
[in]	cell	- description of the unit cell

Returns

a std::vector of Thirdorder_ifcs objects containing all the information in the file.

load_FORCE_CONSTANTS_raw()

Eigen::ArrayXXd alma::load_FORCE_CONSTANTS_raw

(

const char *

filename

)

Load the data in a FORCE_CONSTANTS file and return it as a raw matrix.

Parameters

[in]

filename

- path to the FORCE_CONSTANTS file

Returns

a matrix with the force constants in the file. Each row or column corresponds to a degree of freedom, with atom indices running slower than coordinates.

load_POSCAR()

std::unique_ptr< Crystal_structure > alma::load_POSCAR

(

const char *

filename

)

Build a Crystal_structure object from a VASP POSCAR file.

Parameters

[in]

filename

- path to the POSCAR file

Returns

a Crystal_structure object with the structure contained in the file