Documentation

Public Types

using MatrixzVec = std::vector< MatrixZ >

using VectordVec = std::vector< VectorD >

Public Types inherited from mpqc::DescribedClass

typedef std::shared_ptr< DescribedClass >(* keyval_ctor_wrapper_type) (const KeyVal &)

Public Member Functions

virtual ~PeriodicWavefunction ()

MatrixzVec co_coeff () const

VectordVec co_energy () const

Vector3i nk () const

Public Member Functions inherited from mpqc::lcao::Wavefunction

Wavefunction (const KeyVal &kv)

The KeyVal constructor. More...

virtual ~Wavefunction ()=default

std::shared_ptr< WavefunctionWorld > wfn_world () const

Public Member Functions inherited from mpqc::Wavefunction

Wavefunction (const KeyVal &kv)

The KeyVal constructor. More...

const std::shared_ptr< WavefunctionWorld > & wfn_world () const

virtual void obsolete ()

bool computed () const

const std::shared_ptr< const Molecule > & atoms () const

virtual void print (std::ostream &os=ExEnv::out0()) const

Public Member Functions inherited from mpqc::DescribedClass

DescribedClass ()=default

virtual ~DescribedClass ()

std::string class_key () const

Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass >

virtual ~enable_shared_from_this ()=default

std::shared_ptr< DescribedClass > shared_from_this ()

returns the pointer to this object More...

std::shared_ptr< std::add_const_t< DescribedClass > > shared_from_this () const

returns the pointer to this object More...

Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this

virtual ~virt_base_of_enable_shared_from_this ()=default

bool shared_from_this_possible () const

template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>>

std::shared_ptr< Target > cast_shared_from_this_to ()

returns the pointer to this cast to a particular type More...

template<typename Target >

std::shared_ptr< std::add_const_t< Target > > cast_shared_from_this_to () const

returns the pointer to this cast to a particular type More...

Public Member Functions inherited from mpqc::utility::Observer

Observer ()=default

template<typename Observee >

Observer (Observee *observee, std::function< void()> message)

Observer (const Observer &other)=delete

Observer & operator= (const Observer &other)=delete

Observer (Observer &&other)=default

Observer & operator= (Observer &&other)=default

virtual ~Observer ()

Additional Inherited Members

Static Public Member Functions inherited from mpqc::DescribedClass

static keyval_ctor_wrapper_type type_to_keyval_ctor (const std::string &type_name)

template<typename T >

static void register_keyval_ctor ()

template<typename T >

static bool is_registered ()

template<typename T >

static std::string class_key ()

static const keyval_ctor_registry_type & keyval_ctor_registry ()

returns const ref to the keyval ctor registry More...

Protected Member Functions inherited from mpqc::Wavefunction

template<typename WfnWorldType >

std::enable_if_t< std::is_base_of< WavefunctionWorld, WfnWorldType >::value, void > rebuild_wfn_world (const KeyVal &kv)

const std::string wfn_world_path () const

Protected Member Functions inherited from mpqc::utility::Observer

template<typename Observee >

void register_message (Observee *observee, std::function< void()> message)

void clear_messages ()

Protected Attributes inherited from mpqc::Wavefunction

bool computed_ = false

Member Typedef Documentation

◆ MatrixzVec

◆ VectordVec

Constructor & Destructor Documentation

◆ ~PeriodicWavefunction()

Member Function Documentation

◆ co_coeff()

◆ co_energy()

◆ nk()

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

• mpqc/chemistry/qc/lcao/wfn/periodic_wfn.h