The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. More...

#include <hsosscf.h>

Inheritance diagram for sc::HSOSSCF:

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Collaboration diagram for sc::HSOSSCF:

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Public Member Functions
	HSOSSCF (StateIn &)

	HSOSSCF (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...

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

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

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

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

int	n_fock_matrices () const

RefSymmSCMatrix	fock (int i)
	Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT). More...

RefSymmSCMatrix	effective_fock ()
	Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).

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

int	spin_polarized ()
	Return 1 if the alpha density is not equal to the beta density.

RefSymmSCMatrix	density ()
	Returns the SO density.

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

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

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

	SCF (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...

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

RefDiagSCMatrix	eigenvalues ()
	Returns the MO basis eigenvalues.

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

virtual double	one_body_energy ()

virtual void	two_body_energy (double &ec, double &ex)

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

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	Marks all results as being out of date.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

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

Public Member Functions inherited from sc::OneBodyWavefunction
	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...

double	occupation (int vectornum)
	Returns the 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 > &, int alp=1)

virtual RefSCMatrix	projected_eigenvectors (const Ref< OneBodyWavefunction > &, int alp=1)
	Projects the density 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)

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)

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

double	charge ()
	Returns the charge.

virtual RefSymmSCMatrix	ao_density ()
	Returns the AO density.

virtual RefSCMatrix	natural_orbitals ()
	Returns the natural orbitals.

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

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 ()
	Returns the SO core Hamiltonian.

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 >	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.

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

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.

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 &)

RefSymmSCMatrix	hessian ()
	If a molecule hessian object is given, it will be used to provide a hessian.

int	hessian_implemented () const

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...

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
virtual RefSCVector	gradient ()

int	gradient_needed () const

int	do_gradient (int)

virtual void	set_desired_gradient_accuracy (double)

virtual double	actual_gradient_accuracy () const

virtual double	desired_gradient_accuracy () const

AccResultRefSCVector &	gradient_result ()

int	hessian_needed () const

int	do_hessian (int)

virtual void	set_desired_hessian_accuracy (double)

virtual double	actual_hessian_accuracy () const

virtual double	desired_hessian_accuracy () const

AccResultRefSymmSCMatrix &	hessian_result ()

virtual int	value_implemented () const
	Information about the availability of values, gradients, and hessians.

virtual int	gradient_implemented () const

RefSCVector	get_x () const

const RefSCVector &	get_x_no_copy () const

	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 throw ()
	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.

Public Member Functions inherited from sc::RefCount
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...

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier	identifier ()
	Return the Identifier for this argument. More...

Protected Member Functions
void	set_occupations (const RefDiagSCMatrix &evals)

void	init_vector ()

void	done_vector ()

void	reset_density ()

double	new_density ()

double	scf_energy ()

Ref< SCExtrapData >	extrap_data ()

void	init_gradient ()

void	done_gradient ()

RefSymmSCMatrix	lagrangian ()

RefSymmSCMatrix	gradient_density ()

void	init_hessian ()

void	done_hessian ()

void	two_body_deriv_hf (double *grad, double exchange_fraction)

Protected Member Functions inherited from sc::SCF
virtual void	init_threads ()

virtual void	done_threads ()

virtual void	compute ()
	Recompute at least the results that have compute true and are not already computed. More...

virtual double	compute_vector (double &, double enuclear)

virtual Ref< SCExtrapError >	extrap_error ()

virtual void	compute_gradient (const RefSCVector &)

virtual void	compute_hessian (const RefSymmSCMatrix &)

virtual void	savestate_iter (int)

virtual void	savestate_to_file (const std::string &filename)

signed char *	init_pmax (double *)

RefSymmSCMatrix	get_local_data (const RefSymmSCMatrix &, double *&, Access)

virtual void	initial_vector (int needv=1)

void	init_mem (int)

void	so_density (const RefSymmSCMatrix &d, double occ, int alp=1)

int *	read_occ (const Ref< KeyVal > &, const char *name, int nirrep)

virtual void	ao_fock (double accuracy)=0

virtual void	two_body_deriv (double *)=0

Protected Member Functions inherited from sc::OneBodyWavefunction
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 ()

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 Attributes
Ref< PointGroup >	most_recent_pg_

int	user_occupations_

int	tndocc_

int	tnsocc_

int	nirrep_

int *	initial_ndocc_

int *	initial_nsocc_

int *	ndocc_

int *	nsocc_

ResultRefSymmSCMatrix	cl_fock_

ResultRefSymmSCMatrix	op_fock_

RefSymmSCMatrix	cl_dens_

RefSymmSCMatrix	cl_dens_diff_

RefSymmSCMatrix	cl_gmat_

RefSymmSCMatrix	op_dens_

RefSymmSCMatrix	op_dens_diff_

RefSymmSCMatrix	op_gmat_

RefSymmSCMatrix	cl_hcore_

Protected Attributes inherited from sc::SCF
int	need_vec_

int	compute_guess_

int	keep_guess_wfn_

Ref< OneBodyWavefunction >	guess_wfn_

int	always_use_guess_wfn_

Ref< SelfConsistentExtrapolation >	extrap_

Ref< AccumH >	accumdih_

Ref< AccumH >	accumddh_

int	maxiter_

int	dens_reset_freq_

int	reset_occ_

int	local_dens_

size_t	storage_

int	print_all_evals_

int	print_occ_evals_

double	level_shift_

Ref< MessageGrp >	scf_grp_

Ref< ThreadGrp >	threadgrp_

int	local_

Ref< TwoBodyInt > *	tbis_

std::string	previous_savestate_file_

RefSCMatrix	oso_scf_vector_

RefSCMatrix	oso_scf_vector_beta_

RefSymmSCMatrix	hcore_

Protected Attributes inherited from sc::OneBodyWavefunction
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
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_.

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)

Protected Types inherited from sc::SCF
enum	Access { Read, Write, Accum }

Detailed Description

The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.

Constructor & Destructor Documentation

◆ HSOSSCF()

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

The KeyVal constructor.

total_charge

This floating point number gives the total charge, $c$ , of the molecule. The default is 0.

nsocc

This integer gives the total number of singly occupied orbitals, $n_\mathrm{socc}$ . If this is not given, then multiplicity will be read.

multiplicity

This integer gives the multiplicity, $m$ , of the molecule. The number of singly occupied orbitals is then $n_\mathrm{socc} = m - 1$ . If neither nsocc nor multiplicity is given, then if, in consideration of total_charge, the number of electrons is even, the default $n_\mathrm{socc}$ is 2. Otherwise, it is 1.

ndocc

This integer gives the total number of doubly occupied orbitals $n_\mathrm{docc}$ . The default $n_\mathrm{docc} = (c - n_\mathrm{socc})/2$ .

socc

This vector of integers gives the total number of singly occupied orbitals of each irreducible representation. By default, the $n_\mathrm{socc}$ singly occupied orbitals will be distributed according to orbital eigenvalues. If socc is given, then docc must be given and they override nsocc, multiplicity, ndocc, and total_charge.

docc

This vector of integers gives the total number of doubly occupied orbitals of each irreducible representation. By default, the $n_\mathrm{docc}$ singly occupied orbitals will be distributed according to orbital eigenvalues. If docc is given, then socc must be given and they override nsocc, multiplicity, ndocc, and total_charge.

maxiter

This has the same meaning as in the parent class, SCF; however, the default value is 100.

level_shift

This has the same meaning as in the parent class, SCF; however, the default value is 1.0.

Member Function Documentation

◆ alpha_occupation()

double sc::HSOSSCF::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 from sc::OneBodyWavefunction.

◆ beta_occupation()

double sc::HSOSSCF::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 from sc::OneBodyWavefunction.

◆ fock()

RefSymmSCMatrix sc::HSOSSCF::fock ( int i )

virtual

Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT).

Use effective_fock() if you want the full KS Fock matrix.

Implements sc::SCF.

◆ occupation()

double sc::HSOSSCF::occupation	(	int	irrep,
		int	vectornum
	)

virtual

Returns the occupation.

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

Implements sc::OneBodyWavefunction.

◆ save_data_state()

void sc::HSOSSCF::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.

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

hsosscf.h

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ HSOSSCF()

Member Function Documentation

◆ alpha_occupation()

◆ beta_occupation()

◆ fock()

◆ occupation()

◆ save_data_state()