sc_HSOSKS - Man Page

HSOSKS (StateIn &)
HSOSKS (const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords:
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.
void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.
void two_body_energy (double &ec, double &ex)
int value_implemented () const
Information about the availability of values, gradients, and hessians.
int gradient_implemented () const

Public Member Functions inherited from sc::HSOSSCF
HSOSSCF (StateIn &)
HSOSSCF (const Ref< KeyVal > &)
The KeyVal constructor.
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.
void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.
double occupation (int irrep, int vectornum)
Returns the occupation.
double alpha_occupation (int irrep, int vectornum)
Returns the alpha occupation.
double beta_occupation (int irrep, int vectornum)
Returns the beta occupation.
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).
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.
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.
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 int n_fock_matrices () const =0
virtual RefSymmSCMatrix fock (int)=0
virtual RefSymmSCMatrix effective_fock ()=0
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.
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.
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.
int nelectron ()
Returns the number of electrons.
void set_desired_value_accuracy (double eps)
Overload of Function::set_desired_value_accuracy().
RefSCMatrix so_to_mo ()
Returns the SO to MO transformation matrix.
RefSCMatrix orthog_so_to_mo ()
Returns the orthogonal-SO to MO transformation matrix.
RefSCMatrix mo_to_so ()
Returns the MO to SO transformation matrix.
RefSCMatrix mo_to_orthog_so ()
Returns the MO to orthogonal-SO transformation matrix.
RefSCMatrix eigenvectors ()
Deprecated.
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.
double occupation (int vectornum)
Returns the occupation.
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.
virtual double beta_occupation (int irrep, int vectornum)
Returns the beta occupation.
double alpha_occupation (int vectornum)
Returns the alpha occupation.
double beta_occupation (int vectornum)
Returns the beta occupation.
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.
virtual RefSCMatrix hcore_guess ()
Return a guess vector.
virtual RefSCMatrix hcore_guess (RefDiagSCMatrix &val)
Return a guess vector and the eigenvalues.
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.
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.
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 int nelectron ()=0
Returns the number of electrons.
virtual RefSymmSCMatrix density ()=0
Returns the SO density.
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 int spin_polarized ()=0
Return 1 if the alpha density is not equal to the beta density.
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 ()
Returns the SO core Hamiltonian.
virtual double nuclear_repulsion_energy ()
Returns the nuclear repulsion energy.
void nuclear_repulsion_energy_gradient (double *g)
Computes the nuclear repulsion gradient.
virtual void nuclear_repulsion_energy_gradient (double **g)
Computes the nuclear repulsion gradient.
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.
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.
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.
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.
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 Ref< Molecule > molecule () const
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 ()
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.
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
virtual void print (std::ostream &=ExEnv::out0()) const
Print information about the object.

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

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.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.
virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

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

RefSymmSCMatrix cl_vxc ()
RefSymmSCMatrix op_vxc ()
void ao_fock (double accuracy)
double scf_energy ()
Ref< SCExtrapData > extrap_data ()
RefSymmSCMatrix effective_fock ()
void init_vector ()
void done_vector ()
void two_body_deriv (double *)
RefSymmSCMatrix lagrangian ()

Protected Member Functions inherited from sc::HSOSSCF
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.
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 set_occupations (const RefDiagSCMatrix &)=0
virtual void init_vector ()=0
virtual void done_vector ()=0
virtual double new_density ()=0
virtual void reset_density ()=0
virtual double scf_energy ()=0
virtual Ref< SCExtrapData > extrap_data ()=0
virtual void ao_fock (double accuracy)=0
virtual void init_gradient ()=0
virtual void done_gradient ()=0
virtual RefSymmSCMatrix lagrangian ()=0
virtual RefSymmSCMatrix gradient_density ()=0
virtual void two_body_deriv (double *)=0
virtual void init_hessian ()=0
virtual void done_hessian ()=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.
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.

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

Ref< DenIntegrator > integrator_
Ref< DenFunctional > functional_
RefSymmSCMatrix vxc_a_
RefSymmSCMatrix vxc_b_
double exc_

Protected Attributes inherited from sc::HSOSSCF
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_.

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.
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 }

This KeyVal constructor reads the following keywords:

integrator

Specifies the DenIntegrator that will be used to integrate the density functional. The default is RadialAngularIntegrator.

functional

Specifies the DenFunctional that will be used to compute the exchange/correlation contribution. This is no default.

Implements sc::SCF.

Implements sc::SCF.

Implements sc::SCF.

Implements sc::SCF.

Reimplemented from sc::Function.

Implements sc::SCF.

Implements sc::SCF.

Print information about the object.

Reimplemented from sc::MolecularEnergy.

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.

Implements sc::SCF.

Implements sc::SCF.

Reimplemented from sc::SCF.

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.