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OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
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OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
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#include <armadillo>#include <sys/sysinfo.h>#include "energy.h"#include "mcpdft.h"#include "libMem.h"#include "openrdmConfig.h"#include <string>#include "HDF5Client.h"#include "functional.h"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... | |