mpqc::Wavefunction Class Reference

Collaboration diagram for mpqc::Wavefunction:

Documentation

Wavefunction = opaque function of atoms, only has 2 states: computed and not computed. Every Wavefunction lives in a world

Public Member Functions

Wavefunction (const KeyVal &kv)

The KeyVal constructor. More...

virtual ~Wavefunction ()

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 ()

Protected Member Functions

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

bool computed_ = false

Additional Inherited Members

Public Types inherited from mpqc::DescribedClass

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

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...

Constructor & Destructor Documentation

Wavefunction()

mpqc::Wavefunction::Wavefunction

(

const KeyVal &

kv

)

The KeyVal constructor.

Parameters

[in]

kv

The KeyVal object; it will be queried for the following keywords: | Keyword | Type | Default| Description | |------—|---—|-----—|----------—| | "wfn_world" | WavefunctionWorld or a class derived from it | If not given, will recursively look for "wfn_world" at every keyword level above the current, i.e. "..:wfn_world", then "..:..:wfn_world", etc.; if still not found the contents of this KeyVal object will be used to construct a WavefunctionWorld object directly and assigned to "wfn_world" path of the given KeyVal (see the note below). | This specifies the WavefunctionWorld object in which this object will live initially. |

Note

If WavefunctionWorld was directly constructed from kv then it will be registered with keyword "wfn_world" . The pointer will be removed from the KeyVal registry when this object is destructed so that kv is returned to its original state. The following code illustrates this:

         auto atoms = std::make_shared<Molecule>(Molecule({{9, {0.0, 0.0,
0.0}}, {1, {0.0, 0.0, 1.8}}})); auto basis =
std::make_shared<AtomicBasis>(KeyVal{}.assign("atoms", mol).assign("name",
"3-21G")); KeyVal kv; kv.assign("atoms", atoms).assign("basis", basis) auto
wfn = std::make_shared<Wavefunction>(kv);
         assert(kv.exists_object("wfn_world"));
         wfn.reset();
         assert(!kv.exists_object("wfn_world"));

Usually the derived class will need to ensure that the WavefunctionWorld object used by this object has the appropriate type, typically derived from WavefunctionWorld (e.g. lcao::WavefunctionWorld). To avoid the need for the user to specify the "wfn_world:type" keyword that matches the type expected by the derived Wavefunction, the derived ctor can use Wavefunction::rebuild_wfn_world to reconstruct the WavefunctionWorld object with the appropriate type.

~Wavefunction()

mpqc::Wavefunction::~Wavefunction ( )

virtual

Reimplemented in mpqc::lcao::Wavefunction.

Member Function Documentation

atoms()

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

inline

computed()

bool mpqc::Wavefunction::computed ( ) const

inline

obsolete()

virtual void mpqc::Wavefunction::obsolete ( )

inlinevirtual

obsoletes the object so that after calling this method this->computed() returns false

Reimplemented in mpqc::lcao::AOWavefunction< Tile, Policy >.

print()

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

inlinevirtual

rebuild_wfn_world()

template<typename WfnWorldType >

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

inlineprotected

rebuilds wfn_world using WfnWorldType, if needed, using the same section from the same location as before. Used by the derived class' ctor to make the world of the matching derived world type

Template Parameters

WfnWorldType

a class derived from WavefunctionWorld

Parameters

[in,out]

kv

the KeyVal object, assumed to be the same kv as used to construct this object

Note

this asserts (using MPQC_ASSERT) that this is only done once

wfn_world()

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

inline

Returns

shared_ptr to the WavefunctionWorld object that this Wavefunction belongs to

wfn_world_path()

const std::string mpqc::Wavefunction::wfn_world_path ( ) const

inlineprotected

Returns

the path at which wfn_world object is located in kv

Member Data Documentation

computed_

bool mpqc::Wavefunction::computed_ = false

protected

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

• mpqc/chemistry/qc/wfn/wfn.h
• mpqc/chemistry/qc/wfn/wfn.cpp