madness::TDA_DFT Class Reference

#include <TDA_XC.h>

Collaboration diagram for madness::TDA_DFT:

Public Member Functions
	TDA_DFT (World &world, const SCF &calc)
	TDA_DFT (const TDA_DFT &other)
	Disable copy constructor. More...
void	print_information ()
vecfuncT	evaluate_derivatives () const
real_function_3d	get_perturbed_potential (const real_function_3d &perturbed_density)
real_function_3d	convolution_with_kernel (real_function_3d &perturbed_density) const
vecfuncT	apply_kernel (const vecfuncT &x) const
real_function_3d	get_unperturbed_vxc () const
XCfunctional	get_xcfunctional () const
real_function_3d	calculate_unperturbed_vxc (const real_function_3d &rho) const
vecfuncT	get_lda_intermediate (vecfuncT &mos) const
bool	is_gga () const

Public Attributes
World &	world
	The world. More...

Constructor & Destructor Documentation

madness::TDA_DFT::TDA_DFT ( World &  world, const SCF &  calc  )

inline

References madness::SCF::amo, madness::WorldGopInterface::fence(), madness::World::gop, gradop, madness::inner(), madness::XCfunctional::is_gga(), madness::XCfunctional::is_lda(), madness::XCfunctional::is_spin_polarized(), madness::Function< T, NDIM >::norm2(), madness::plot_plane(), madness::Function< T, NDIM >::reconstruct(), and world.

madness::TDA_DFT::TDA_DFT

(

const TDA_DFT &

other

)

Disable copy constructor.

Member Function Documentation

vecfuncT TDA_DFT::apply_kernel

(

const vecfuncT &

x

)

const

References madness::SCF::amo, madness::XCfunctional::is_gga(), MADNESS_EXCEPTION, madness::reconstruct(), madness::Function< T, NDIM >::refine_to_common_level(), madness::Function< T, NDIM >::scale(), and world.

real_function_3d madness::TDA_DFT::calculate_unperturbed_vxc ( const real_function_3d &  rho ) const

inline

real_function_3d TDA_DFT::convolution_with_kernel

(

real_function_3d &

perturbed_density

)

const

DEBUG

DEBUG END

References madness::WorldGopInterface::fence(), madness::World::gop, gradop, madness::XCfunctional::is_gga(), madness::XCfunctional::is_lda(), MADNESS_EXCEPTION, madness::mul(), madness::plot_plane(), madness::reconstruct(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::refine_to_common_level(), madness::scale(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), and world.

vecfuncT TDA_DFT::evaluate_derivatives

(

)

const

References madness::XCfunctional::is_gga(), and MADNESS_EXCEPTION.

vecfuncT madness::TDA_DFT::get_lda_intermediate ( vecfuncT &  mos ) const

inline

real_function_3d madness::TDA_DFT::get_perturbed_potential ( const real_function_3d &  perturbed_density )

inline

real_function_3d madness::TDA_DFT::get_unperturbed_vxc ( ) const

inline

XCfunctional madness::TDA_DFT::get_xcfunctional ( ) const

inline

bool madness::TDA_DFT::is_gga ( ) const

inline

References madness::XCfunctional::is_gga().

void madness::TDA_DFT::print_information

(

)

Member Data Documentation

World& madness::TDA_DFT::world

The world.

Referenced by apply_kernel(), convolution_with_kernel(), and TDA_DFT().

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The documentation for this class was generated from the following files:

• TDA_XC.h
• TDA_XC.cc