libxc.h File Reference

#include <madness/mra/mra.h>
#include <madness/world/MADworld.h>
#include "lda.h"

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Functions
template<typename T >
static void	ldaeop (const Key< 3 > &key, Tensor< T > &t)
template<typename T >
static void	ldaop (const Key< 3 > &key, Tensor< T > &t)
static double	munge (double r)

Function Documentation

ldaeop()

template<typename T >

static void ldaeop ( const Key< 3 > &  key, Tensor< T > &  t  )

inlinestatic

References c_rks_vwn5__(), munge(), T(), UNARY_OPTIMIZED_ITERATOR, and x_rks_s__().

Referenced by madness::DFT< T, NDIM >::calculate_tot_xc_energy().

ldaop()

template<typename T >

static void ldaop ( const Key< 3 > &  key, Tensor< T > &  t  )

inlinestatic

References c_rks_vwn5__(), munge(), q(), T(), UNARY_OPTIMIZED_ITERATOR, and x_rks_s__().

munge()

static double munge ( double  r )

static

References e().

Referenced by ldaeop(), and ldaop().