A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. More...

#include <chemistry/qc/wfn/obwfn.h>

Inheritance diagram for sc::OneBodyWavefunction:

Public Member Functions
	OneBodyWavefunction (StateIn &)

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

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...

int	nelectron ()
	Returns the number of electrons.

void	set_desired_value_accuracy (double eps)
	Overload of Function::set_desired_value_accuracy(). More...

RefSCMatrix	mo_to_orthog_so ()
	/ Returns the SO to MO transformation matrix. More...

RefSCMatrix	eigenvectors ()
	Deprecated. More...

virtual RefSCMatrix	oso_eigenvectors ()=0
	Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.

virtual RefDiagSCMatrix	eigenvalues ()=0
	Returns the MO basis eigenvalues.

virtual double	occupation (int irrep, int vectornum)=0
	Returns the occupation. More...

double	occupation (int vectornum)
	Returns the occupation. More...

virtual int	spin_unrestricted ()=0
	Return 1 if the alpha orbitals are not equal to the beta orbitals.

virtual double	alpha_occupation (int irrep, int vectornum)
	Returns the alpha occupation. More...

virtual double	beta_occupation (int irrep, int vectornum)
	Returns the beta occupation. More...

double	alpha_occupation (int vectornum)
	Returns the alpha occupation. More...

double	beta_occupation (int vectornum)
	Returns the beta occupation. More...

virtual RefSCMatrix	oso_alpha_eigenvectors ()

virtual RefSCMatrix	oso_beta_eigenvectors ()

virtual RefSCMatrix	alpha_eigenvectors ()

virtual RefSCMatrix	beta_eigenvectors ()

virtual RefDiagSCMatrix	alpha_eigenvalues ()

virtual RefDiagSCMatrix	beta_eigenvalues ()

virtual RefDiagSCMatrix	projected_eigenvalues (const Ref< OneBodyWavefunction > &guess_wfn, int alp=1)
	Imports the eigenvalues of `guess_wfn`. More...

virtual RefSCMatrix	projected_eigenvectors (const Ref< OneBodyWavefunction > &guess_wfn, int alp=1)
	Projects the density (not eigenvalues) of `guess_wfn` into the current basis set. More...

virtual RefSCMatrix	hcore_guess ()
	Return a guess vector. More...

virtual RefSCMatrix	hcore_guess (RefDiagSCMatrix &val)
	Return a guess vector and the eigenvalues. More...

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

double	orbital (const SCVector3 &r, int iorb)
	returns the value of MO iorb at point r. To compute several MOs at several points use orbitals() instead

void	orbitals (const std::vector< SCVector3 > &r, std::vector< double > &values, unsigned int first, unsigned int last, bool energy_ordered=false)
	computes values of MOs in range [first,last] at points r and store them in an array values More...

double	orbital_density (const SCVector3 &r, int iorb, double *orbval=0)

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

Public Member Functions inherited from sc::Wavefunction
	Wavefunction (StateIn &)

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

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...

double	density (const SCVector3 &)

double	density_gradient (const SCVector3 &, double *)

double	natural_orbital (const SCVector3 &r, int iorb)

double	natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0)

double	orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs)

void	orbitals (const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values)

double	orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0)

double	total_charge () const
	Returns the total charge of the system.

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

virtual RefSymmSCMatrix	density ()=0
	Returns the SO density.

virtual RefSymmSCMatrix	ao_density ()
	Returns the AO density.

virtual RefSCMatrix	natural_orbitals ()
	Returns the natural orbitals, in SO basis.

virtual RefDiagSCMatrix	natural_density ()
	Returns the natural density (a diagonal matrix).

int	spin_polarized ()
	Return 1 if the magnetic moment != 0.

int	dk () const
	Returns the level the of the Douglas-Kroll approximation.

virtual RefSymmSCMatrix	alpha_density ()
	Return alpha electron densities in the SO basis.

virtual RefSymmSCMatrix	beta_density ()
	Return beta electron densities in the SO basis.

virtual RefSymmSCMatrix	alpha_ao_density ()
	Return alpha electron densities in the AO basis.

virtual RefSymmSCMatrix	beta_ao_density ()
	Return beta electron densities in the AO basis.

virtual RefSCMatrix	nao (double *atom_charges=0)
	returns the ao to nao transformation matrix

virtual RefSymmSCMatrix	overlap ()
	Returns the SO overlap matrix.

virtual RefSymmSCMatrix	core_hamiltonian_for_basis (const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0)
	Returns the SO core Hamiltonian in the given basis and momentum basis. More...

virtual RefSymmSCMatrix	core_hamiltonian ()
	Returns the SO core Hamiltonian.

RefSymmSCMatrix	core_hamiltonian_nr (const Ref< GaussianBasisSet > &bas)

virtual double	nuclear_repulsion_energy ()
	Returns the nuclear repulsion energy. More...

void	nuclear_repulsion_energy_gradient (double *g)
	Computes the nuclear repulsion gradient. More...

virtual void	nuclear_repulsion_energy_gradient (double **g)
	Computes the nuclear repulsion gradient. More...

RefSCDimension	ao_dimension ()
	Atomic orbital dimension.

RefSCDimension	so_dimension ()
	Symmetry adapted orbital dimension.

RefSCDimension	oso_dimension ()
	Orthogonalized symmetry adapted orbital dimension.

Ref< SCMatrixKit >	basis_matrixkit ()
	Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.

Ref< Molecule >	molecule () const
	Returns the Molecule.

Ref< GaussianBasisSet >	basis () const
	Returns the basis set.

Ref< GaussianBasisSet >	momentum_basis () const
	Returns the basis used for p^2 in the DK correction.

Ref< GaussianBasisSet >	atom_basis () const
	Returns the basis set describing the nuclear charge distributions.

const double *	atom_basis_coef () const
	Returns the coefficients of the nuclear charge distribution basis functions.

Ref< Integral >	integral ()
	Returns the integral evaluator.

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

RefSCMatrix	so_to_orthog_so ()
	Returns a matrix which does the default transform from SO's to orthogonal SO's. More...

RefSCMatrix	so_to_orthog_so_inverse ()
	Returns the inverse of the transformation returned by so_to_orthog_so.

OverlapOrthog::OrthogMethod	orthog_method () const
	Returns the orthogonalization method.

virtual void	set_orthog_method (const OverlapOrthog::OrthogMethod &)
	(Re)Sets the orthogonalization method and makes this obsolete. More...

double	lindep_tol () const
	Returns the tolerance for linear dependencies.

void	set_lindep_tol (double)
	Re(Sets) the tolerance for linear dependencies.

void	obsolete ()
	Marks all results as being out of date. More...

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

void	writeorbitals ()
	output orbitals to some files to facilitate plotting, with the help of the WriteOrbital class.

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

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

	MolecularEnergy (StateIn &)

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 ()

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 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
void	init_sym_info ()

int	form_occupations (int &newocc, const int oldocc)

Protected Member Functions inherited from sc::Wavefunction
double	min_orthog_res ()

double	max_orthog_res ()

void	copy_orthog_info (const Ref< Wavefunction > &)

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
ResultRefSymmSCMatrix	density_

AccResultRefSCMatrix	oso_eigenvectors_

AccResultRefDiagSCMatrix	eigenvalues_

int	nirrep_

int *	nvecperirrep_

double *	occupations_

double *	alpha_occupations_

double *	beta_occupations_

Protected Attributes inherited from sc::Wavefunction
ResultRefSCMatrix	natural_orbitals_

ResultRefDiagSCMatrix	natural_density_

Ref< GaussianBasisSet >	gbs_

int	debug_

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::Wavefunction
static void	orbitals (const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values)

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

A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.

Constructor & Destructor Documentation

◆ OneBodyWavefunction()

sc::OneBodyWavefunction::OneBodyWavefunction ( const Ref< KeyVal > & )

The KeyVal constructor.

eigenvector_accuracy

Gives the accuracy to which eigenvectors are initially computed. The default 1.0e-7. Accuracies are usually adjusted as needed anyway, so it should not be necessary to change this.

Member Function Documentation

◆ alpha_occupation() [1/2]

virtual double sc::OneBodyWavefunction::alpha_occupation	(	int	irrep,
		int	vectornum
	)

virtual

Returns the alpha occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented in sc::UnrestrictedSCF, sc::HSOSSCF, sc::TCSCF, and sc::OSSSCF.

◆ alpha_occupation() [2/2]

double sc::OneBodyWavefunction::alpha_occupation ( int vectornum )

Returns the alpha occupation.

The vector number in the MO basis is given as an argument.

◆ beta_occupation() [1/2]

virtual double sc::OneBodyWavefunction::beta_occupation	(	int	irrep,
		int	vectornum
	)

virtual

Returns the beta occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented in sc::UnrestrictedSCF, sc::HSOSSCF, sc::TCSCF, and sc::OSSSCF.

◆ beta_occupation() [2/2]

double sc::OneBodyWavefunction::beta_occupation ( int vectornum )

Returns the beta occupation.

The vector number in the MO basis is given as an argument.

◆ eigenvectors()

RefSCMatrix sc::OneBodyWavefunction::eigenvectors ( )

Deprecated.

Use so_to_mo().t() instead.

◆ hcore_guess() [1/2]

virtual RefSCMatrix sc::OneBodyWavefunction::hcore_guess ( )

virtual

Return a guess vector.

The guess transforms the orthogonal SO basis to the MO basis.

◆ hcore_guess() [2/2]

virtual RefSCMatrix sc::OneBodyWavefunction::hcore_guess ( RefDiagSCMatrix & val )

virtual

Return a guess vector and the eigenvalues.

The guess ransforms the orthogonal SO basis to the MO basis. Storage for the eigenvalues will be allocated.

◆ mo_to_orthog_so()

RefSCMatrix sc::OneBodyWavefunction::mo_to_orthog_so ( )

/ Returns the SO to MO transformation matrix.

RefSCMatrix so_to_mo(); / Returns the orthogonal-SO to MO transformation matrix. RefSCMatrix orthog_so_to_mo(); / Returns the MO to SO transformation matrix. RefSCMatrix mo_to_so(); /** Returns the MO to orthogonal-SO transformation matrix. This returns the same matrix as oso_eigenvectors().

◆ occupation() [1/2]

virtual double sc::OneBodyWavefunction::occupation	(	int	irrep,
		int	vectornum
	)

pure virtual

Returns the occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Implemented in sc::UnrestrictedSCF, sc::HCoreWfn, sc::HSOSSCF, sc::SuperpositionOfAtomicDensities, sc::ExtendedHuckelWfn, sc::CLSCF, sc::TCSCF, and sc::OSSSCF.

◆ occupation() [2/2]

double sc::OneBodyWavefunction::occupation ( int vectornum )

Returns the occupation.

The vector number in the MO basis is given as an argument.

◆ orbitals()

void sc::OneBodyWavefunction::orbitals	(	const std::vector< SCVector3 > &	r,
		std::vector< double > &	values,
		unsigned int	first,
		unsigned int	last,
		bool	energy_ordered = `false`
	)

computes values of MOs in range [first,last] at points r and store them in an array values

Parameters

energy_ordered if true, first and last refer to orbital indices in energy order, from lowest (0) to highest (nmo-1)

◆ projected_eigenvalues()

virtual RefDiagSCMatrix sc::OneBodyWavefunction::projected_eigenvalues	(	const Ref< OneBodyWavefunction > &	guess_wfn,
		int	alp = `1`
	)

virtual

Imports the eigenvalues of guess_wfn.

Returns the resulting eigenvalues.

Implementation notes. This is a hack for big basis sets where the core hamiltonian eigenvalues are total garbage. Use the old wavefunction's occupied eigenvalues, and set all others to 99.

◆ projected_eigenvectors()

virtual RefSCMatrix sc::OneBodyWavefunction::projected_eigenvectors	(	const Ref< OneBodyWavefunction > &	guess_wfn,
		int	alp = `1`
	)

virtual

Projects the density (not eigenvalues) of guess_wfn into the current basis set.

Returns natural orbitals of the projected density to be used as the new MO coefficient vector in the orthogonalized SO basis

◆ save_data_state()

void sc::OneBodyWavefunction::save_data_state ( StateOut & )

virtual

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

This must be implemented by the derived class if the class has data.

Reimplemented from sc::MolecularEnergy.

Reimplemented in sc::HCoreWfn.

◆ set_desired_value_accuracy()

void sc::OneBodyWavefunction::set_desired_value_accuracy ( double eps )

virtual

Overload of Function::set_desired_value_accuracy().

Must update accuracy of the eigenvectors and the eigenvalues

Reimplemented from sc::Function.

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

src/lib/chemistry/qc/wfn/obwfn.h

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ OneBodyWavefunction()

Member Function Documentation

◆ alpha_occupation() [1/2]

◆ alpha_occupation() [2/2]

◆ beta_occupation() [1/2]

◆ beta_occupation() [2/2]

◆ eigenvectors()

◆ hcore_guess() [1/2]

◆ hcore_guess() [2/2]

◆ mo_to_orthog_so()

◆ occupation() [1/2]

◆ occupation() [2/2]

◆ orbitals()

◆ projected_eigenvalues()

◆ projected_eigenvectors()

◆ save_data_state()

◆ set_desired_value_accuracy()