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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
Generated at Mon Apr 26 2021 21:58:21 for MPQC 4.0.0-beta.1 by   doxygen 1.8.20