CASM  1.1.0
A Clusters Approach to Statistical Mechanics
Public Member Functions | Public Attributes | List of all members
CASM::ChemicalReferenceState Struct Reference
Clex » Reference

#include <ChemicalReference.hh>

Detailed Description

Stores the composition and energy in a single reference state.

  • Should not include Va

Definition at line 24 of file ChemicalReference.hh.

Public Member Functions

 ChemicalReferenceState ()
 
 ChemicalReferenceState (const Configuration &config, std::function< Eigen::VectorXd(Configuration)> n, std::function< double(Configuration)> e)
 Construct using the results of n(config), and e(config) More...
 

Public Attributes

std::map< std::string, double > species_num
 Map of Molecule name : number of each species in reference state. More...
 
double energy_per_species
 Energy in this reference state. More...
 

Constructor & Destructor Documentation

◆ ChemicalReferenceState() [1/2]

CASM::ChemicalReferenceState::ChemicalReferenceState ( )
inline

Definition at line 25 of file ChemicalReference.hh.

◆ ChemicalReferenceState() [2/2]

CASM::ChemicalReferenceState::ChemicalReferenceState ( const Configuration &  config,
std::function< Eigen::VectorXd(Configuration)>  n,
std::function< double(Configuration)>  e 
)

Construct using the results of n(config), and e(config)

The element of n(config) corresponding to vacancies is ignored, the rest are mapped using 'species_num[molecule_name[i]] = n(i)'

Definition at line 30 of file ChemicalReference.cc.

Member Data Documentation

◆ energy_per_species

double CASM::ChemicalReferenceState::energy_per_species

Energy in this reference state.

Definition at line 36 of file ChemicalReference.hh.

◆ species_num

std::map<std::string, double> CASM::ChemicalReferenceState::species_num

Map of Molecule name : number of each species in reference state.

Definition at line 33 of file ChemicalReference.hh.

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