madness::xc_functional Struct Reference

Class to compute the energy functional. More...

#include <xcfunctional.h>

Collaboration diagram for madness::xc_functional:

Public Member Functions
	xc_functional (const XCfunctional &xc, int ispin)
madness::Tensor< double >	operator() (const madness::Key< 3 > &key, const std::vector< madness::Tensor< double > > &t) const

Public Attributes
const XCfunctional *	xc
const int	ispin

Detailed Description

Class to compute the energy functional.

Constructor & Destructor Documentation

madness::xc_functional::xc_functional ( const XCfunctional &  xc, int  ispin  )

inline

Member Function Documentation

madness::Tensor<double> madness::xc_functional::operator() ( const madness::Key< 3 > &  key, const std::vector< madness::Tensor< double > > &  t  ) const

inline

References madness::XCfunctional::exc().

Member Data Documentation

const int madness::xc_functional::ispin

const XCfunctional* madness::xc_functional::xc

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The documentation for this struct was generated from the following file:

• chem/xcfunctional.h