madness::xc_potential Struct Reference

Class to compute terms of the potential. More...

#include <xcfunctional.h>

Collaboration diagram for madness::xc_potential:

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

Public Attributes
const int	ispin
const XCfunctional *	xc

Detailed Description

Class to compute terms of the potential.

Constructor & Destructor Documentation

xc_potential()

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

inline

Member Function Documentation

get_result_size()

std::size_t madness::xc_potential::get_result_size ( ) const

inline

References madness::XCfunctional::is_gga(), madness::XCfunctional::is_lda(), madness::XCfunctional::is_spin_polarized(), MADNESS_EXCEPTION, and xc.

operator()()

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

inline

References ispin, MADNESS_ASSERT, madness::XCfunctional::vxc(), and xc.

Member Data Documentation

ispin

const int madness::xc_potential::ispin

Referenced by operator()().

xc

const XCfunctional* madness::xc_potential::xc

Referenced by get_result_size(), and operator()().

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

• xcfunctional.h