mpqc::python::wfn Namespace Reference

Classes
struct	PyWavefunction

Typedefs
using	AtomicBasis = lcao::gaussian::AtomicBasis
using	AOFactory = lcao::gaussian::AOFactory< TA::TensorD, TAPolicy >
using	AOWavefunction = lcao::AOWavefunction< TA::TensorD, TAPolicy >
using	Wavefunction = lcao::Wavefunction
using	LCAOFactory = lcao::LCAOFactory< TA::TensorD, TAPolicy >
using	LCAOWavefunction = lcao::LCAOWavefunction< TA::TensorD, TAPolicy >
using	OrbitalRegistry = lcao::OrbitalSpaceRegistry< TA::DistArray< TA::TensorD, TAPolicy > >

Functions
template<class... Args>
std::shared_ptr< Molecule >	make_molecule (const Args &...args)
template<>
std::shared_ptr< Molecule >	make_molecule (const py::list &atoms)
template<>
std::shared_ptr< Molecule >	make_molecule (const py::object &atoms)
auto	make_atomic_basis (std::shared_ptr< Molecule > atoms, const std::string &name)
std::shared_ptr< AOFactory >	ao_factory (std::shared_ptr< Wavefunction > wfn)
auto	ao_factory_compute (AOFactory &ao, const std::wstring &formula)
std::shared_ptr< LCAOFactory >	lcao_factory (std::shared_ptr< LCAOWavefunction > wfn)
auto	lcao_factory_compute (LCAOFactory &factory, const std::wstring &formula)
std::shared_ptr< OrbitalRegistry >	orbital_registry (std::shared_ptr< LCAOWavefunction > wfn)
void	__init__ (py::module m)

Typedef Documentation

AOFactory

using mpqc::python::wfn::AOFactory = typedef lcao::gaussian::AOFactory<TA::TensorD, TAPolicy>

AOWavefunction

using mpqc::python::wfn::AOWavefunction = typedef lcao::AOWavefunction<TA::TensorD, TAPolicy>

AtomicBasis

using mpqc::python::wfn::AtomicBasis = typedef lcao::gaussian::AtomicBasis

LCAOFactory

using mpqc::python::wfn::LCAOFactory = typedef lcao::LCAOFactory<TA::TensorD, TAPolicy>

LCAOWavefunction

using mpqc::python::wfn::LCAOWavefunction = typedef lcao::LCAOWavefunction<TA::TensorD, TAPolicy>

OrbitalRegistry

using mpqc::python::wfn::OrbitalRegistry = typedef lcao::OrbitalSpaceRegistry<TA::DistArray<TA::TensorD, TAPolicy> >

Wavefunction

using mpqc::python::wfn::Wavefunction = typedef lcao::Wavefunction

Function Documentation

__init__()

void mpqc::python::wfn::__init__

(

py::module

m

)

ao_factory()

std::shared_ptr<AOFactory> mpqc::python::wfn::ao_factory ( std::shared_ptr< Wavefunction >  wfn )

inline

ao_factory_compute()

auto mpqc::python::wfn::ao_factory_compute ( AOFactory &  ao, const std::wstring &  formula  )

inline

lcao_factory()

std::shared_ptr<LCAOFactory> mpqc::python::wfn::lcao_factory ( std::shared_ptr< LCAOWavefunction >  wfn )

inline

lcao_factory_compute()

auto mpqc::python::wfn::lcao_factory_compute ( LCAOFactory &  factory, const std::wstring &  formula  )

inline

make_atomic_basis()

auto mpqc::python::wfn::make_atomic_basis ( std::shared_ptr< Molecule >  atoms, const std::string &  name  )

inline

make_molecule() [1/3]

template<class... Args>

std::shared_ptr<Molecule> mpqc::python::wfn::make_molecule ( const Args &...  args )

inline

make_molecule() [2/3]

template<>

std::shared_ptr<Molecule> mpqc::python::wfn::make_molecule ( const py::list &  atoms )

inline

make_molecule() [3/3]

template<>

std::shared_ptr<Molecule> mpqc::python::wfn::make_molecule ( const py::object &  atoms )

inline

orbital_registry()

std::shared_ptr<OrbitalRegistry> mpqc::python::wfn::orbital_registry ( std::shared_ptr< LCAOWavefunction >  wfn )

inline