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Public Member Functions | Static Public Member Functions | List of all members
occ::main::PES Class Reference

#include <occ_elastic_fit.h>

Public Member Functions

 PES (double scale_factor_val=1.0)
 
void add_potential (std::unique_ptr< PotentialBase > pot)
 
double lattice_energy () const
 
size_t number_of_potentials () const
 
void set_shift (double shift)
 
double shift () const
 
occ::Mat6 compute_voigt_elastic_tensor_analytical (double volume) const
 

Static Public Member Functions

static occ::Mat6 to_voigt (const occ::Mat3 C[3][3])
 

Constructor & Destructor Documentation

◆ PES()

occ::main::PES::PES ( double  scale_factor_val = 1.0)
inlineexplicit

Member Function Documentation

◆ add_potential()

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

◆ compute_voigt_elastic_tensor_analytical()

occ::Mat6 occ::main::PES::compute_voigt_elastic_tensor_analytical ( double  volume) const
inline

◆ lattice_energy()

double occ::main::PES::lattice_energy ( ) const
inline

◆ number_of_potentials()

size_t occ::main::PES::number_of_potentials ( ) const
inline

◆ set_shift()

void occ::main::PES::set_shift ( double  shift)
inline

◆ shift()

double occ::main::PES::shift ( ) const
inline

◆ to_voigt()

static occ::Mat6 occ::main::PES::to_voigt ( const occ::Mat3  C[3][3])
inlinestatic
The documentation for this class was generated from the following file: