mcpdft Namespace Reference

Classes
class	Functional
class	HDF5ChunkedFactory
class	HDF5Client
class	HDF5CompactFactory
class	HDF5ContiguousFactory
class	HDF5ReadChunked
class	HDF5ReadCompact
class	HDF5ReadContiguous
class	HDF5WriteChunked
class	HDF5WriteCompact
class	HDF5WriteContiguous
class	IOFactory
class	IRead
class	IWrite
class	LibMem
class	MCPDFT

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

Function Documentation

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