madness::PotentialManager Class Reference

#include <potentialmanager.h>

Collaboration diagram for madness::PotentialManager:

Public Member Functions
	PotentialManager (const Molecule &molecule, const std::string &core_type)
void	apply_nonlocal_potential (World &world, const vector_real_function_3d &amo, vector_real_function_3d Vpsi)
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)
const std::string &	core_type () const
void	make_nuclear_potential (World &world)
const Molecule &	molecule () const
const real_function_3d &	vnuclear ()

Private Attributes
std::string	core_type_
Molecule	mol
real_function_3d	vnuc

Constructor & Destructor Documentation

PotentialManager()

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

inline

Member Function Documentation

apply_nonlocal_potential()

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

inline

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

core_projection()

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::WorldGopInterface::fence(), madness::Molecule::get_atom(), madness::Molecule::get_core_bc(), madness::Molecule::get_core_l(), madness::World::gop, madness::inner(), m, mol, madness::Molecule::n_core_orb(), madness::Molecule::natom(), madness::print(), psi(), madness::World::rank(), and madness::Function< T, NDIM >::scale().

Referenced by apply_nonlocal_potential().

core_projector_derivative()

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, axis, c, madness::func(), madness::Molecule::get_atom(), madness::Molecule::get_core_bc(), madness::Molecule::get_core_l(), madness::inner(), m, mol, and madness::Molecule::n_core_orb().

core_type()

const std::string& madness::PotentialManager::core_type ( ) const

inline

References core_type_.

make_nuclear_potential()

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

inline

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

molecule()

const Molecule& madness::PotentialManager::molecule ( ) const

inline

References mol.

vnuclear()

const real_function_3d& madness::PotentialManager::vnuclear ( )

inline

References vnuc.

Member Data Documentation

core_type_

std::string madness::PotentialManager::core_type_

private

Referenced by apply_nonlocal_potential(), core_type(), and make_nuclear_potential().

mol

Molecule madness::PotentialManager::mol

private

Referenced by core_projection(), core_projector_derivative(), make_nuclear_potential(), and molecule().

vnuc

real_function_3d madness::PotentialManager::vnuc

private

Referenced by make_nuclear_potential(), and vnuclear().

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

• potentialmanager.h