WSTFunctional Class Reference

#include <wst_functional.h>

Public Member Functions
real_function_3d	make_dft_potential (World &world, const XCfunctional &xc, const vector_real_function_3d &vf, int ispin, int what)
double	make_dft_energy (World &world, const XCfunctional &xc, const vector_real_function_3d &vf, int ispin)
std::pair< real_function_3d, double >	apply_xc (World &world, const XCfunctional &xc, real_function_3d &rho)

Member Function Documentation

std::pair<real_function_3d, double> WSTFunctional::apply_xc ( World &  world, const XCfunctional &  xc, real_function_3d &  rho  )

inline

References madness::XCfunctional::is_gga(), make_dft_energy(), make_dft_potential(), madness::reconstruct(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::refine_to_common_level(), madness::Function< T, NDIM >::scale(), and madness::Function< T, NDIM >::truncate().

double WSTFunctional::make_dft_energy ( World &  world, const XCfunctional &  xc, const vector_real_function_3d &  vf, int  ispin  )

inline

References madness::Function< T, NDIM >::trace().

real_function_3d WSTFunctional::make_dft_potential ( World &  world, const XCfunctional &  xc, const vector_real_function_3d &  vf, int  ispin, int  what  )

inline

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

• wst_functional.h