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)
	xc_functional (const XCfunctional &xc, const nemo_u1_functors &u1)
madness::Tensor< double >	operator() (const madness::Key< 3 > &key, const std::vector< madness::Tensor< double > > &t) const

Public Attributes
nemo_u1_functors	u1
	empty without a nuclear correlation factor
const XCfunctional *	xc

Detailed Description

Class to compute the energy functional.

Constructor & Destructor Documentation

xc_functional() [1/2]

madness::xc_functional::xc_functional ( const XCfunctional &  xc )

inline

xc_functional() [2/2]

madness::xc_functional::xc_functional ( const XCfunctional &  xc, const nemo_u1_functors &  u1  )

inline

Member Function Documentation

operator()()

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

inline

References madness::nemo_u1_functors::active(), madness::nemo_u1_functors::append(), madness::XCfunctional::exc(), MADNESS_ASSERT, u1, and xc.

Member Data Documentation

u1

nemo_u1_functors madness::xc_functional::u1

empty without a nuclear correlation factor

Referenced by operator()().

xc

const XCfunctional* madness::xc_functional::xc

Referenced by operator()().

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

• xcfunctional.h