19 const arma::vec &rho_a,
20 const arma::vec &rho_b);
24 const arma::vec &rho_a,
25 const arma::vec &rho_b,
26 const arma::vec &sigma_aa,
27 const arma::vec &sigma_bb);
34 const arma::vec &rho_a,
35 const arma::vec &rho_b);
39 const arma::vec &rho_a,
40 const arma::vec &rho_b,
41 const arma::vec &sigma_aa,
42 const arma::vec &sigma_ab,
43 const arma::vec &sigma_bb);
48 #endif // FUNCTIONAL_H 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.
Definition: functional.cc:179
Definition: functional.cc:5
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.
Definition: functional.cc:31
~Functional()
destructor
Definition: functional.cc:10
Definition: functional.h:9
double EX_LSDA(const MCPDFT *mc, const arma::vec &rho_a, const arma::vec &rho_b)
Slater exchange functional.
Definition: functional.cc:12
double EC_VWN3(const MCPDFT *mc, const arma::vec &rho_a, const arma::vec &rho_b)
VWN RPA expression-3 correlation functional.
Definition: functional.cc:103
Functional()
constructor
Definition: functional.cc:9