madness::PotentialManager Class Reference

#include <potentialmanager.h>

Public Member Functions
	PotentialManager (const Molecule &molecule, const std::string &core_type)
real_function_3d	vnuclear ()
vector_real_function_3d	core_projection (World &world, const vector_real_function_3d &psi, const bool include_Bc=true)
double	core_projector_derivative (World &world, const vector_real_function_3d &mo, const real_tensor &occ, int atom, int axis)
void	apply_nonlocal_potential (World &world, const vector_real_function_3d &amo, vector_real_function_3d Vpsi)
void	make_nuclear_potential (World &world)

Constructor & Destructor Documentation

madness::PotentialManager::PotentialManager ( const Molecule &  molecule, const std::string &  core_type  )

inline

Member Function Documentation

void madness::PotentialManager::apply_nonlocal_potential ( World &  world, const vector_real_function_3d &  amo, vector_real_function_3d  Vpsi  )

inline

References core_projection(), and madness::gaxpy().

vector_real_function_3d madness::PotentialManager::core_projection ( World &  world, const vector_real_function_3d &  psi, const bool  include_Bc = true  )

inline

References madness::Atom::atomic_number, c, madness::Function< T, NDIM >::fence(), madness::Molecule::get_atom(), madness::Molecule::get_core_bc(), madness::Molecule::get_core_l(), madness::inner(), m, madness::Molecule::n_core_orb(), madness::Molecule::natom(), madness::print(), psi(), and madness::Function< T, NDIM >::scale().

Referenced by apply_nonlocal_potential().

double madness::PotentialManager::core_projector_derivative ( World &  world, const vector_real_function_3d &  mo, const real_tensor &  occ, int  atom, int  axis  )

inline

References madness::Atom::atomic_number, c, func(), madness::Molecule::get_atom(), madness::Molecule::get_core_bc(), madness::Molecule::get_core_l(), madness::inner(), m, and madness::Molecule::n_core_orb().

void madness::PotentialManager::make_nuclear_potential ( World &  world )

inline

References madness::FunctionDefaults< NDIM >::get_thresh(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::set_thresh(), and madness::Function< T, NDIM >::truncate().

real_function_3d madness::PotentialManager::vnuclear ( )

inline

---

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

• potentialmanager.h