MADNESS  0.10.1
Public Member Functions | Public Attributes | List of all members
madness::GTHPseudopotential< Q > Class Template Reference

#include <gth_pseudopotential.h>

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Public Member Functions

 GTHPseudopotential (World &world, Molecule molecule)
 
std::vector< Function< Q, 3 > > apply_potential (World &world, const real_function_3d &potential, const std::vector< Function< Q, 3 > > &psi, const tensorT &occ, Q &enl)
 
std::vector< Function< Q, 3 > > apply_potential_simple (World &world, const real_function_3d &potential, const std::vector< Function< Q, 3 > > &psi, const tensorT &occ, Q &enl)
 
void load_pseudo_from_file (World &world, const std::string filename)
 
void make_pseudo_potential (World &world)
 
void reproject (int k, double thresh)
 
real_function_3d vlocalpot ()
 

Public Attributes

std::vector< unsigned int > atoms_with_projectors
 
std::array< real_tensor, 118 > hlij
 
std::array< real_tensor, 118 > klij
 
std::array< real_tensor, 118 > localp
 
Molecule molecule
 
std::array< real_tensor, 118 > radii
 
real_function_3d vlocalp
 

Constructor & Destructor Documentation

◆ GTHPseudopotential()

template<typename Q >
madness::GTHPseudopotential< Q >::GTHPseudopotential ( World world,
Molecule  molecule 
)
inline

Member Function Documentation

◆ apply_potential()

template<typename Q >
std::vector<Function<Q,3> > madness::GTHPseudopotential< Q >::apply_potential ( World world,
const real_function_3d potential,
const std::vector< Function< Q, 3 > > &  psi,
const tensorT occ,
Q enl 
)
inline

◆ apply_potential_simple()

template<typename Q >
std::vector<Function<Q,3> > madness::GTHPseudopotential< Q >::apply_potential_simple ( World world,
const real_function_3d potential,
const std::vector< Function< Q, 3 > > &  psi,
const tensorT occ,
Q enl 
)
inline

◆ load_pseudo_from_file()

template<typename Q >
void madness::GTHPseudopotential< Q >::load_pseudo_from_file ( World world,
const std::string  filename 
)
inline

◆ make_pseudo_potential()

template<typename Q >
void madness::GTHPseudopotential< Q >::make_pseudo_potential ( World world)
inline

◆ reproject()

template<typename Q >
void madness::GTHPseudopotential< Q >::reproject ( int  k,
double  thresh 
)
inline

◆ vlocalpot()

template<typename Q >
real_function_3d madness::GTHPseudopotential< Q >::vlocalpot ( )
inline

Member Data Documentation

◆ atoms_with_projectors

template<typename Q >
std::vector<unsigned int> madness::GTHPseudopotential< Q >::atoms_with_projectors

◆ hlij

template<typename Q >
std::array<real_tensor,118> madness::GTHPseudopotential< Q >::hlij

◆ klij

template<typename Q >
std::array<real_tensor,118> madness::GTHPseudopotential< Q >::klij

◆ localp

template<typename Q >
std::array<real_tensor,118> madness::GTHPseudopotential< Q >::localp

◆ molecule

template<typename Q >
Molecule madness::GTHPseudopotential< Q >::molecule

◆ radii

template<typename Q >
std::array<real_tensor,118> madness::GTHPseudopotential< Q >::radii

◆ vlocalp

template<typename Q >
real_function_3d madness::GTHPseudopotential< Q >::vlocalp

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