OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
Public Member Functions | List of all members
mcpdft::Functional Class Reference

#include <functional.h>

Public Member Functions

 Functional ()
 constructor More...
 
 ~Functional ()
 destructor More...
 
double EX_LSDA (const MCPDFT *mc, const arma::vec &rho_a, const arma::vec &rho_b)
 Slater exchange functional. More...
 
double EX_PBE (const MCPDFT *mc, const arma::vec &rho_a, const arma::vec &rho_b, const arma::vec &sigma_aa, const arma::vec &sigma_bb)
 Perdew-Burke-Ernzerhof (PBE) exchange functional. More...
 
double EC_VWN3 (const MCPDFT *mc, const arma::vec &rho_a, const arma::vec &rho_b)
 VWN RPA expression-3 correlation functional. More...
 
double EC_PBE (const MCPDFT *mc, const arma::vec &rho_a, const arma::vec &rho_b, const arma::vec &sigma_aa, const arma::vec &sigma_ab, const arma::vec &sigma_bb)
 Perdew-Burke-Ernzerhof (PBE) correlation functional. More...
 

Constructor & Destructor Documentation

mcpdft::Functional::Functional ( )

constructor

mcpdft::Functional::~Functional ( )

destructor

Member Function Documentation

double mcpdft::Functional::EC_PBE ( const MCPDFT *  mc,
const arma::vec &  rho_a,
const arma::vec &  rho_b,
const arma::vec &  sigma_aa,
const arma::vec &  sigma_ab,
const arma::vec &  sigma_bb 
)

Perdew-Burke-Ernzerhof (PBE) correlation functional.

double mcpdft::Functional::EC_VWN3 ( const MCPDFT *  mc,
const arma::vec &  rho_a,
const arma::vec &  rho_b 
)

VWN RPA expression-3 correlation functional.

double mcpdft::Functional::EX_LSDA ( const MCPDFT *  mc,
const arma::vec &  rho_a,
const arma::vec &  rho_b 
)

Slater exchange functional.

double mcpdft::Functional::EX_PBE ( const MCPDFT *  mc,
const arma::vec &  rho_a,
const arma::vec &  rho_b,
const arma::vec &  sigma_aa,
const arma::vec &  sigma_bb 
)

Perdew-Burke-Ernzerhof (PBE) exchange functional.

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