OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
energy.h
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1 #ifndef ENERGY_H
2 #define ENERGY_H
3 
4 #include <armadillo>
5 #include <iostream>
6 #include <fstream>
7 #include <string>
8 
9 #include "mcpdft.h"
10 
11 namespace mcpdft {
12 
14  double mcpdft_energy(MCPDFT *mc,
15  std::string &functional,
16  const arma::mat &D1a,
17  const arma::mat &D1b,
18  const arma::mat &D2ab);
19 }
20 
21 #endif // ENERGY_H
mcpdft
Definition: functional.cc:5
mcpdft::mcpdft_energy
double mcpdft_energy(MCPDFT *mc, std::string &functional, const arma::mat &D1a, const arma::mat &D1b, const arma::mat &D2ab)
calculates the MCPDFT energy
Definition: energy.cc:27