occ::elastic_fit::PES Class Reference

#include <pes.h>

Public Member Functions
	PES (const crystal::Crystal &crystal)
void	add_potential (std::unique_ptr< PotentialBase > pot)
double	lattice_energy () const
size_t	number_of_potentials () const
void	set_shift (double shift)
void	set_scale (double scale)
void	set_temperature (double temperature)
const double &	get_temperature () const
double	shift () const
const crystal::Crystal &	crystal () const
size_t	num_unique_molecules ()
occ::Mat	inv_mass_matrix ()
occ::Mat6	compute_elastic_tensor (double volume, LinearSolverType solver_type=LinearSolverType::SVD, double svd_threshold=1e-12, bool save_debug_matrices=false)
occ::CMat	compute_fm_at_kpoint (const occ::Vec3 &kp)
std::pair< occ::Vec, occ::Mat >	compute_phonons_at_kpoint (const occ::CMat &Dyn_ij)
void	phonons (const occ::IVec3 &shrinking_factors, const occ::Vec3 shift, bool animate)
void	animate_phonons (const occ::Vec &frequencies, const occ::Mat &eigenvectors, const occ::Vec3 &kpoint)

Static Public Member Functions
static std::pair< int, int >	voigt_notation (int voigt)
static occ::Mat	solve_linear_system (const occ::Mat &A, const occ::Mat &B, LinearSolverType solver_type, double svd_threshold=1e-12)

Constructor & Destructor Documentation

PES()

occ::elastic_fit::PES::PES ( const crystal::Crystal &  crystal )

inlineexplicit

Member Function Documentation

add_potential()

void occ::elastic_fit::PES::add_potential ( std::unique_ptr< PotentialBase >  pot )

inline

animate_phonons()

void occ::elastic_fit::PES::animate_phonons	(	const occ::Vec &	frequencies,
		const occ::Mat &	eigenvectors,
		const occ::Vec3 &	kpoint
	)

compute_elastic_tensor()

occ::Mat6 occ::elastic_fit::PES::compute_elastic_tensor	(	double	volume,
		LinearSolverType	solver_type = LinearSolverType::SVD,
		double	svd_threshold = 1e-12,
		bool	save_debug_matrices = false
	)

compute_fm_at_kpoint()

occ::CMat occ::elastic_fit::PES::compute_fm_at_kpoint

(

const occ::Vec3 &

kp

)

compute_phonons_at_kpoint()

std::pair< occ::Vec, occ::Mat > occ::elastic_fit::PES::compute_phonons_at_kpoint

(

const occ::CMat &

Dyn_ij

)

crystal()

const crystal::Crystal & occ::elastic_fit::PES::crystal ( ) const

inline

get_temperature()

const double & occ::elastic_fit::PES::get_temperature ( ) const

inline

inv_mass_matrix()

occ::Mat occ::elastic_fit::PES::inv_mass_matrix

(

)

lattice_energy()

double occ::elastic_fit::PES::lattice_energy ( ) const

inline

num_unique_molecules()

size_t occ::elastic_fit::PES::num_unique_molecules ( )

inline

number_of_potentials()

size_t occ::elastic_fit::PES::number_of_potentials ( ) const

inline

phonons()

void occ::elastic_fit::PES::phonons	(	const occ::IVec3 &	shrinking_factors,
		const occ::Vec3	shift,
		bool	animate
	)

set_scale()

void occ::elastic_fit::PES::set_scale ( double  scale )

inline

set_shift()

void occ::elastic_fit::PES::set_shift ( double  shift )

inline

set_temperature()

void occ::elastic_fit::PES::set_temperature ( double  temperature )

inline

shift()

double occ::elastic_fit::PES::shift ( ) const

inline

solve_linear_system()

static occ::Mat occ::elastic_fit::PES::solve_linear_system ( const occ::Mat &  A, const occ::Mat &  B, LinearSolverType  solver_type, double  svd_threshold = 1e-12  )

inlinestatic

voigt_notation()

static std::pair< int, int > occ::elastic_fit::PES::voigt_notation ( int  voigt )

inlinestatic

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

• /home/runner/work/occ/occ/include/occ/elastic_fit/pes.h