Wavefunction represents an electronic wave function expressed in terms of a basis set of atomic orbitals. More...

#include <chemistry/qc/wfn/tawfn.hpp>

Inheritance diagram for mpqc::TA::Wavefunction:

Public Types
typedef TiledArray::TArray1D	TAVector
	Vector of reals.

typedef TiledArray::TArray2D	TAMatrix
	Matrix of reals.

typedef sc::Result< TAVector >	ResultVector

typedef sc::Result< TAMatrix >	ResultMatrix

typedef sc::AccResult< TAVector >	AccResultVector

typedef sc::AccResult< TAMatrix >	AccResultMatrix

typedef TiledArray::TensorD	TATensor

Public Member Functions
	Wavefunction (const sc::Ref< sc::KeyVal > &kval)
	The KeyVal constructor.

const sc::Ref< TiledBasisSet > &	basis () const

const sc::Ref< sc::Integral > &	integral () const

sc::Ref< sc::Molecule >	molecule () const override

double	total_charge () const

virtual size_t	nelectron () const =0

virtual double	magnetic_moment () const
	Computes the S (or J) magnetic moment of the target state(s), in units of $\hbar/2$ . More...

bool	spin_polarized ()

virtual const TAMatrix &	rdm1 ()=0
	Returns electron 1-body reduced density matrix (1-RDM) in AO basis.

virtual const TAMatrix &	rdm1 (sc::SpinCase1 s)=0
	Returns expression to the AO density matrix. More...

virtual const TAMatrix &	ao_overlap ()
	Returns the AO overlap.

virtual const TAMatrix &	ao_hcore ()
	Returns expression to the AO overlap matrix. More...

unsigned	debug () const
	Returns expression to the AO hcore matrix. More...

void	obsolete ()
	makes this object obsolete, next call to compute() will recompute

void	print (std::ostream &os=sc::ExEnv::out0()) const
	Print information about the object.

Public Member Functions inherited from sc::MolecularEnergy
	MolecularEnergy (const MolecularEnergy &)

	MolecularEnergy (const Ref< KeyVal > &)
	The KeyVal constructor. More...

	MolecularEnergy (StateIn &)

void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...

void	set_checkpoint ()
	Set up checkpointing.

void	set_checkpoint_file (const char *)

void	set_checkpoint_freq (int freq)

bool	if_to_checkpoint () const
	Check if need to checkpoint.

const char *	checkpoint_file () const

int	checkpoint_freq () const

MolecularEnergy &	operator= (const MolecularEnergy &)

virtual double	energy ()
	A wrapper around value();.

virtual RefSCDimension	moldim () const

void	guess_hessian (RefSymmSCMatrix &)
	Compute a quick, approximate hessian.

RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)

int	gradient_implemented () const
	Reports whether gradient is implemented either analytically or using MolecularGradient object. More...

int	hessian_implemented () const
	Reports whether hessian is implemented either analytically or using MolecularHessian object. More...

void	set_desired_gradient_accuracy (double acc)
	These functions overload their Function counterparts. More...

void	set_desired_hessian_accuracy (double acc)

void	set_molhess (const Ref< MolecularHessian > &molhess)
	Use this function to provide MolecularHessian object that will be used to compute hessian. More...

const Ref< MolecularHessian > &	molhess () const

RefSymmSCMatrix	hessian ()
	Will throw if hessian_implemented() returns 0.

void	set_molgrad (const Ref< MolecularGradient > &molgrad)
	Use this function to provide MolecularGradient object that will be used to compute gradient. More...

const Ref< MolecularGradient > &	molgrad () const

RefSCVector	gradient ()
	Will throw if gradient_implemented() returns 0.

void	set_x (const RefSCVector &)
	Set and retrieve the coordinate values.

RefSCVector	get_cartesian_x ()
	Return the cartesian coordinates.

RefSCVector	get_cartesian_gradient ()
	Return the cartesian gradient.

RefSymmSCMatrix	get_cartesian_hessian ()
	Return the cartesian hessian.

Ref< MolecularCoor >	molecularcoor ()

virtual void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Ref< NonlinearTransform >	change_coordinates ()
	An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...

virtual void	purge ()
	This function purges any caches of data in MolecularEnergy. More...

const RefSCVector &	electric_field () const
	returns the electric field vector

void	print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const
	Nicely print n x 3 data that are stored in a vector.

void	print_natom_3 (double *, const char t=0, std::ostream &o=ExEnv::out0()) const

void	print_natom_3 (double , const char t=0, std::ostream &o=ExEnv::out0()) const

Public Member Functions inherited from sc::Function
int	gradient_needed () const

int	do_gradient (int)

virtual double	actual_gradient_accuracy () const

virtual double	desired_gradient_accuracy () const

AccResultRefSCVector &	gradient_result ()

int	hessian_needed () const

int	do_hessian (int)

virtual double	actual_hessian_accuracy () const

virtual double	desired_hessian_accuracy () const

AccResultRefSymmSCMatrix &	hessian_result ()

virtual bool	desired_value_accuracy_set_to_default () const

virtual bool	desired_gradient_accuracy_set_to_default () const

virtual bool	desired_hessian_accuracy_set_to_default () const

virtual int	value_implemented () const

RefSCVector	get_x () const

const RefSCVector &	get_x_no_copy () const

void	print_desired_accuracy (std::ostream &=ExEnv::out0()) const
	similar to print(), but only prins desired accuracies

virtual bool	throw_if_tolerance_exceeded () const
	Overridden Compute member.

	Function ()

	Function (StateIn &)

	Function (const Function &)

	Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
	The keyval constructor reads the following keywords: More...

virtual	~Function ()

Function &	operator= (const Function &)

Ref< SCMatrixKit >	matrixkit () const
	Return the SCMatrixKit used to construct vectors and matrices.

RefSCDimension	dimension () const
	Return the SCDimension of the problem.

virtual double	value ()
	Return the value of the function.

int	value_needed () const
	Returns nonzero if the current value is not up-to-date.

int	do_value (int)
	If passed a nonzero number, compute the value the next time compute() is called. More...

AccResultdouble &	value_result ()

virtual void	set_desired_value_accuracy (double)
	Set the accuracy to which the value is to be computed.

virtual double	actual_value_accuracy () const
	Return the accuracy with which the value has been computed.

virtual double	desired_value_accuracy () const
	Return the accuracy with which the value is to be computed.

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object. More...

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore. More...

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Protected Member Functions
const sc::Ref< mpqc::World >	world () const

virtual TAMatrix &	ao_density ()
	Returns reference to rdm1_.result_noupdate(), but guarantees nothing about its computed status.

Protected Member Functions inherited from sc::MolecularEnergy
void	failure (const char *)

virtual void	set_energy (double)
	This is just a wrapper around set_value().

virtual void	set_gradient (RefSCVector &)
	These are passed gradients and hessian in cartesian coordinates. More...

virtual void	set_hessian (RefSymmSCMatrix &)

void	x_to_molecule ()

void	molecule_to_x ()

virtual bool	analytic_gradient_implemented () const
	must overload this in a derived class if analytic gradient can be computed More...

virtual bool	analytic_hessian_implemented () const
	must overload this in a derived class if analytic hessian can be computed More...

Protected Member Functions inherited from sc::Function
virtual void	set_value (double)

virtual void	set_matrixkit (const Ref< SCMatrixKit > &)
	Set the SCMatrixKit that should be used to construct the requisite vectors and matrices.

virtual void	set_dimension (const RefSCDimension &)

virtual void	set_actual_value_accuracy (double)

virtual void	set_actual_gradient_accuracy (double)

virtual void	set_actual_hessian_accuracy (double)

RefSCVector &	get_x_reference ()
	Get read/write access to the coordinates for modification.

void	do_change_coordinates (const Ref< NonlinearTransform > &)
	Change the coordinate system and apply the given transform to intermediates matrices and vectors.

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Member Functions inherited from sc::Compute
virtual void	compute ()=0
	Recompute at least the results that have compute true and are not already computed. More...

Protected Attributes
ResultMatrix	rdm1_

ResultMatrix	rdm1_alpha_

ResultMatrix	rdm1_beta_

Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroup >	initial_pg_

int	print_molecule_when_changed_

Protected Attributes inherited from sc::Function
Ref< SCMatrixKit >	matrixkit_
	Used to construct new matrices.

RefSCVector	x_
	The variables.

RefSCDimension	dim_
	The dimension of x_.

AccResultdouble	value_
	The value of the function at x_.

AccResultRefSCVector	gradient_
	The gradient at x_.

AccResultRefSymmSCMatrix	hessian_
	The hessian at x_.

bool	desired_value_accuracy_set_to_default_

bool	desired_gradient_accuracy_set_to_default_

bool	desired_hessian_accuracy_set_to_default_

bool	throw_if_tolerance_exceeded_

Additional Inherited Members
Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state. More...

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Detailed Description

Wavefunction represents an electronic wave function expressed in terms of a basis set of atomic orbitals.

Member Function Documentation

◆ ao_hcore()

virtual const TAMatrix& mpqc::TA::Wavefunction::ao_hcore ( )

virtual

Returns expression to the AO overlap matrix.

If the matrix has not been computed, then it will be computed by the calling class. Returns the AO overlap.

◆ basis()

const sc::Ref<TiledBasisSet>& mpqc::TA::Wavefunction::basis ( ) const

inline

Returns: the basis set

◆ debug()

unsigned mpqc::TA::Wavefunction::debug ( ) const

inline

Returns expression to the AO hcore matrix.

If the matrix has not been computed, then it will be computed by the calling class. Returns debugging flag

◆ integral()

const sc::Ref<sc::Integral>& mpqc::TA::Wavefunction::integral ( ) const

inline

Returns: the Integral factory used to make the basis set object "concrete"

◆ magnetic_moment()

virtual double mpqc::TA::Wavefunction::magnetic_moment ( ) const

virtual

Computes the S (or J) magnetic moment of the target state(s), in units of $\hbar/2$ .

Can be evaluated from density and overlap, as;

(this->alpha_density() * this-> overlap()).trace() -

(this->beta_density() * this-> overlap()).trace()

but derived Wavefunction may have this value as user input.

Returns: the magnetic moment

Referenced by spin_polarized().

◆ molecule()

sc::Ref<sc::Molecule> mpqc::TA::Wavefunction::molecule ( ) const

inlineoverridevirtual

Returns: the Molecule object

Reimplemented from sc::MolecularEnergy.

Referenced by total_charge().

◆ nelectron()

virtual size_t mpqc::TA::Wavefunction::nelectron ( ) const

pure virtual

Returns: the number of electrons in the system

Implemented in mpqc::TA::SCF.

Referenced by total_charge().

◆ rdm1()

virtual const TAMatrix& mpqc::TA::Wavefunction::rdm1 ( sc::SpinCase1 s )

pure virtual

Returns expression to the AO density matrix.

If the matrix has not been computed, then it will be computed by the calling class. Return electron 1-body reduced density matrix of spin s in AO basis.

Implemented in mpqc::TA::CLSCF.

◆ spin_polarized()

bool mpqc::TA::Wavefunction::spin_polarized ( )

inline

Returns: true if the magnetic moment != 0

References magnetic_moment().

◆ total_charge()

double mpqc::TA::Wavefunction::total_charge ( ) const

inline

Returns: the total charge of system

References molecule(), nelectron(), and sc::Molecule::total_charge().

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

src/lib/chemistry/qc/wfn/tawfn.hpp

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ ao_hcore()

◆ basis()

◆ debug()

◆ integral()

◆ magnetic_moment()

◆ molecule()

◆ nelectron()

◆ rdm1()

◆ spin_polarized()

◆ total_charge()