OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
Namespaces | Functions
energy.h File Reference
#include <armadillo>
#include <iostream>
#include <fstream>
#include <string>
#include "mcpdft.h"

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Namespaces

 mcpdft
 

Functions

double mcpdft::mcpdft_energy (MCPDFT *mc, std::string &functional, const arma::mat &D1a, const arma::mat &D1b, const arma::mat &D2ab)
 calculates the MCPDFT energy More...