vc.hpp File Reference

Code related to the virtual crystal approximation for alloys and isotopic mixtures. More...

#include <structures.hpp>
#include <dos.hpp>

Include dependency graph for vc.hpp:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Functions
std::unique_ptr< Crystal_structure >	alma::vc_mix_structures (const std::vector< Crystal_structure > &components, const std::vector< double > &ratios)
	Create an average structure out of several Crystal_structure objects containing the same atomic sites. More...
std::unique_ptr< Dielectric_parameters >	alma::vc_mix_dielectric_parameters (const std::vector< Dielectric_parameters > &components, const std::vector< double > &ratios)
	Create a set of average dielectric parameters from compatible inputs. More...
std::unique_ptr< Harmonic_ifcs >	alma::vc_mix_harmonic_ifcs (const std::vector< Harmonic_ifcs > &components, const std::vector< double > &ratios)
	Create a set of average second-order force constants from compatible inputs. More...
std::unique_ptr< std::vector< Thirdorder_ifcs > >	alma::vc_mix_thirdorder_ifcs (const std::vector< std::vector< Thirdorder_ifcs >> &components, const std::vector< double > &ratios)
	Create a set of average third-order force constants from compatible inputs. More...

Detailed Description

Code related to the virtual crystal approximation for alloys and isotopic mixtures.

Function Documentation

vc_mix_dielectric_parameters()

std::unique_ptr< Dielectric_parameters > alma::vc_mix_dielectric_parameters	(	const std::vector< Dielectric_parameters > &	components,
		const std::vector< double > &	ratios
	)

Create a set of average dielectric parameters from compatible inputs.

Parameters

[in]	components	- input dielectric parameters
[in]	ratios	- set of positive weights for the components

Returns

the weighted average of the input dielectric parameters

vc_mix_harmonic_ifcs()

std::unique_ptr< Harmonic_ifcs > alma::vc_mix_harmonic_ifcs	(	const std::vector< Harmonic_ifcs > &	components,
		const std::vector< double > &	ratios
	)

Create a set of average second-order force constants from compatible inputs.

Parameters

[in]	components	- input harmonic force constants
[in]	ratios	- set of positive weights for the components

Returns

the weighted average of the input harmomic force constants.

vc_mix_structures()

std::unique_ptr< Crystal_structure > alma::vc_mix_structures	(	const std::vector< Crystal_structure > &	components,
		const std::vector< double > &	ratios
	)

Create an average structure out of several Crystal_structure objects containing the same atomic sites.

The resulting structure will be based on the weighted average of the lattice vectors of the components, and contain "virtual" elements with the right compositions.

Parameters

[in]	components	- input structures
[in]	ratios	- set of positive weights for the components

Returns

the weighted average of the input structures

vc_mix_thirdorder_ifcs()

std::unique_ptr< std::vector< Thirdorder_ifcs > > alma::vc_mix_thirdorder_ifcs	(	const std::vector< std::vector< Thirdorder_ifcs >> &	components,
		const std::vector< double > &	ratios
	)

Create a set of average third-order force constants from compatible inputs.

Parameters

[in]	components	- input third-order force constants
[in]	ratios	- set of positive weights for the components

Returns

the weighted average of the input third-order force constants.