MiniDFT Class Reference

Collaboration diagram for MiniDFT:

Public Member Functions
	MiniDFT (double thresh, int kwavelet, int truncate_mode, double boxsize, const Molecule &molecule)
vector_real_function_3d	apply_potential (World &world, const real_function_3d &potential, const vector_real_function_3d &psi)
void	doit (World &world)
real_tensor	kinetic_energy_matrix (World &world, const vector_real_function_3d &v)
vector< poperatorT >	make_bsh_operators (World &world, const real_tensor &evals, double shift)
real_function_3d	make_coulomb_potential (World &world, const real_function_3d &rho)
real_function_3d	make_density (World &world, const vector_real_function_3d &v)
real_function_3d	make_lda_potential (World &world, const real_function_3d &rho)
vector_real_function_3d	makeao (World &world, const Molecule &molecule)
template<typename Q >
void	orthogonalize (World &world, std::vector< Function< Q, 3 > > &psi)
vector_real_function_3d	update (World &world, const vector_real_function_3d &psi, vector_real_function_3d &vpsi, const real_tensor &e, int iter, double &ravg)

Private Attributes
AtomicBasisSet	aobasis
BoysLocalization	boys
Molecule	molecule
XCfunctional	xc

Constructor & Destructor Documentation

MiniDFT()

MiniDFT::MiniDFT ( double  thresh, int  kwavelet, int  truncate_mode, double  boxsize, const Molecule &  molecule  )

inline

References madness::XCfunctional::initialize(), kwavelet, madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), thresh, truncate_mode, and xc.

Member Function Documentation

apply_potential()

vector_real_function_3d MiniDFT::apply_potential ( World &  world, const real_function_3d &  potential, const vector_real_function_3d &  psi  )

inline

References madness::mul_sparse(), potential(), and psi().

Referenced by doit().

doit()

void MiniDFT::doit ( World &  world )

inline

References madness::_(), std::abs(), aobasis, madness::GTHPseudopotential< Q >::apply_potential(), apply_potential(), WSTFunctional::apply_xc(), boys, c, madness::copy(), e(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), kinetic_energy_matrix(), kwavelet, make_coulomb_potential(), make_density(), make_lda_potential(), madness::GTHPseudopotential< Q >::make_pseudo_potential(), makeao(), madness::matrix_inner(), molecule, madness::norm2s(), madness::print(), madness::project(), psi(), madness::World::rank(), madness::AtomicBasisSet::read_file(), madness::GTHPseudopotential< Q >::reproject(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_k(), BoysLocalization::set_size(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::sygv(), thresh, madness::Function< T, NDIM >::thresh(), madness::Molecule::total_nuclear_charge(), madness::Function< T, NDIM >::trace(), madness::transform(), madness::transpose(), madness::truncate(), update(), v, madness::GTHPseudopotential< Q >::vlocalp, vnuc(), and xc.

Referenced by main().

kinetic_energy_matrix()

real_tensor MiniDFT::kinetic_energy_matrix ( World &  world, const vector_real_function_3d &  v  )

inline

References madness::apply(), axis, gradop, madness::matrix_inner(), madness::reconstruct(), madness::Tensor< T >::scale(), and v.

Referenced by doit().

make_bsh_operators()

vector< poperatorT > MiniDFT::make_bsh_operators ( World &  world, const real_tensor &  evals, double  shift  )

inline

References madness::BSHOperatorPtr3D(), madness::BaseTensor::dim(), e(), madness::FunctionDefaults< NDIM >::get_thresh(), shift, and thresh.

Referenced by update().

make_coulomb_potential()

real_function_3d MiniDFT::make_coulomb_potential ( World &  world, const real_function_3d &  rho  )

inline

References madness::CoulombOperator(), e(), madness::FunctionDefaults< NDIM >::get_thresh(), op(), and thresh.

Referenced by doit().

make_density()

real_function_3d MiniDFT::make_density ( World &  world, const vector_real_function_3d &  v  )

inline

References madness::Function< T, NDIM >::compress(), madness::compress(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::gaxpy(), madness::World::gop, madness::square(), and v.

Referenced by doit().

make_lda_potential()

real_function_3d MiniDFT::make_lda_potential ( World &  world, const real_function_3d &  rho  )

inline

References madness::copy().

Referenced by doit().

makeao()

vector_real_function_3d MiniDFT::makeao ( World &  world, const Molecule &  molecule  )

inline

References aobasis, at_nbf, at_to_bf, madness::AtomicBasisSet::atoms_to_bfn(), madness::WorldGopInterface::fence(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::World::gop, molecule, madness::AtomicBasisSet::nbf(), madness::normalize(), madness::print_meminfo(), madness::World::rank(), and madness::truncate().

Referenced by doit().

orthogonalize()

template<typename Q >

void MiniDFT::orthogonalize ( World &  world, std::vector< Function< Q, 3 > > &  psi  )

inline

References madness::compress(), madness::Function< T, NDIM >::gaxpy(), madness::inner(), madness::Function< T, NDIM >::norm2(), psi(), Q(), and madness::Function< T, NDIM >::scale().

update()

vector_real_function_3d MiniDFT::update ( World &  world, const vector_real_function_3d &  psi, vector_real_function_3d &  vpsi, const real_tensor &  e, int  iter, double &  ravg  )

inline

References madness::apply(), e(), madness::gaxpy(), make_bsh_operators(), madness::norm2(), madness::normalize(), madness::print(), psi(), madness::scale(), shift, and madness::truncate().

Referenced by doit().

Member Data Documentation

aobasis

AtomicBasisSet MiniDFT::aobasis

private

Referenced by doit(), and makeao().

boys

BoysLocalization MiniDFT::boys

private

Referenced by doit().

molecule

Molecule MiniDFT::molecule

private

Referenced by doit(), and makeao().

xc

XCfunctional MiniDFT::xc

private

Referenced by MiniDFT(), and doit().

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

• preal.cc