alma::Dynamical_matrix_builder Class Reference

Factory of Dynamical_matrix objects. More...

#include <dynamical_matrix.hpp>

Public Member Functions
	Dynamical_matrix_builder (const Crystal_structure &_structure, const Symmetry_operations &syms, const Harmonic_ifcs &fcs)
	Constructor for nonpolar systems.
	Dynamical_matrix_builder (const Crystal_structure &_structure, const Symmetry_operations &syms, const Harmonic_ifcs &fcs, const Dielectric_parameters &born)
	Constructor for polar systems.
std::array< Eigen::MatrixXcd, 4 >	build (const Eigen::Ref< const Eigen::Vector3d > &q) const
	Return the dynamical matrix and its derivatives at one point. More...
std::unique_ptr< Spectrum_at_point >	get_spectrum (const Eigen::Ref< const Eigen::Vector3d > &q) const
	Call build() and use the return value to obtain the harmonic properties at one q point. More...
std::size_t	get_nblocks () const
	Obtain the number of building blocks of unfolded, mass-reduced interatomic force constants used to build the dynamical matrix. More...
Eigen::MatrixXd	get_block (std::size_t i) const
	Obtain a copy of one of the building blocks of the dynamical matrix. More...
Triple_int	get_pos (std::size_t i) const
	Obtain the direct coordinates of the lattice point associated to a block. More...

Detailed Description

Factory of Dynamical_matrix objects.

Member Function Documentation

build()

std::array< Eigen::MatrixXcd, 4 > alma::Dynamical_matrix_builder::build

(

const Eigen::Ref< const Eigen::Vector3d > &

q

)

const

Return the dynamical matrix and its derivatives at one point.

Parameters

[in]

q

- the q point in Cartesian coordinates

Returns

an array containing the dynamical matrix and the three components of its gradient

get_block()

Eigen::MatrixXd alma::Dynamical_matrix_builder::get_block ( std::size_t  i ) const

inline

Obtain a copy of one of the building blocks of the dynamical matrix.

Parameters

[in]

i

- block index

Returns

a matrix containing a copy of the block

get_nblocks()

std::size_t alma::Dynamical_matrix_builder::get_nblocks ( ) const

inline

Obtain the number of building blocks of unfolded, mass-reduced interatomic force constants used to build the dynamical matrix.

Returns

the number of such blocks

get_pos()

Triple_int alma::Dynamical_matrix_builder::get_pos ( std::size_t  i ) const

inline

Obtain the direct coordinates of the lattice point associated to a block.

Parameters

[in]

i

- block index

Returns

three integers identifying a lattice point.

get_spectrum()

std::unique_ptr< Spectrum_at_point > alma::Dynamical_matrix_builder::get_spectrum

(

const Eigen::Ref< const Eigen::Vector3d > &

q

)

const

Call build() and use the return value to obtain the harmonic properties at one q point.

Parameters

[in]

q

- the q point in Cartesian coordinates

Returns

a Spectrum_at_point object with all relevant information.

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

• dynamical_matrix.hpp
• dynamical_matrix.cpp