#include "python.h"
#include "mpqc/chemistry/qc/lcao/factory/ao_factory.h"
#include "mpqc/chemistry/qc/lcao/factory/lcao_factory.h"
#include "mpqc/chemistry/qc/lcao/factory/linkage.h"
#include "mpqc/chemistry/qc/lcao/wfn/ao_wfn.h"
#include "mpqc/chemistry/qc/lcao/wfn/lcao_wfn.h"
#include "mpqc/chemistry/qc/lcao/wfn/wfn.h"
#include "mpqc/math/fock/spin.h"

Include dependency graph for wfn.h:

This graph shows which files directly or indirectly include this file:

Classes
struct mpqc::python::wfn::PyWavefunction< Wfn >

Namespaces
mpqc
The top-level namespace for all Massively Parallel Quantum Chemistry package.

mpqc::python

mpqc::python::properties

mpqc::python::wfn

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

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

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

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

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

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

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

Functions
ProviderBase * mpqc::python::properties::provider (const std::type_info &type_info, py::handle h)

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

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

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

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

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

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

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

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

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

void mpqc::python::wfn::__init__ (py::module m)

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Classes

Namespaces

Typedefs

Functions