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::FunctionDefaults< NDIM >::thresh, madness::FunctionDefaults< NDIM >::truncate_mode, kwavelet, molecule, madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_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::FunctionDefaults< NDIM >::get_thresh(), 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 >::thresh, madness::FunctionFactory< T, NDIM >::functor(), 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::GTHPseudopotential< Q >::reproject(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::sygv(), madness::FunctionFactory< T, NDIM >::thresh(), madness::Function< T, NDIM >::trace(), madness::transform(), madness::transpose(), madness::truncate(), madness::FunctionFactory< T, NDIM >::truncate_on_project(), 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, madness::gradient_operator(), 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 >::thresh, madness::FunctionDefaults< NDIM >::get_thresh(), and shift.

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

Referenced by doit().

make_density()

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

inline

References madness::compress(), madness::Function< T, NDIM >::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 madness::ao, aobasis, at_nbf, at_to_bf, madness::WorldGopInterface::fence(), madness::FunctionFactory< T, NDIM >::functor(), madness::World::gop, molecule, madness::FunctionFactory< T, NDIM >::nofence(), madness::normalize(), madness::print_meminfo(), madness::World::rank(), madness::truncate(), madness::FunctionFactory< T, NDIM >::truncate_mode(), and madness::FunctionFactory< T, NDIM >::truncate_on_project().

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().

Referenced by update().

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(), orthogonalize(), 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 MiniDFT(), 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