Provided by: libsc-doc_2.3.1-22build2_all 
NAME
sc::SCF - The SCF class is the base for all classes that use a self-consistent field
procedure to solve an effective one body problem.
SYNOPSIS
#include <scf.h>
Inherits sc::OneBodyWavefunction.
Inherited by sc::CLSCF, sc::HSOSSCF, sc::OSSSCF, sc::TCSCF, and sc::UnrestrictedSCF.
Public Member Functions
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Marks all results as being out of date.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.
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 double occupation (int irrep, int vectornum)=0
Returns the occupation.
double occupation (int vectornum)
Returns the occupation.
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.
double orbital (const SCVector3 &r, int iorb)
double orbital_density (const SCVector3 &r, int iorb, double *orbval=0)
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 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 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.
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 (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:
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.
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.
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.
Protected Types
enum Access { Read, Write, Accum }
Protected Member Functions
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 &)
Protected Attributes
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.
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
The SCF class is the base for all classes that use a self-consistent field procedure to
solve an effective one body problem.
Constructor & Destructor Documentation
sc::SCF::SCF (const Ref< KeyVal > &)
The KeyVal constructor.
maxiter
This integer specifies the maximum number of SCF iterations. The default is 40.
density_reset_frequency
This integer specifies how often, in term of SCF iterations, $ reset to $D$. The
default is 10.
reset_occuptions
Reassign the occupations after each iteration based on the eigenvalues. This only has
an effect for molecules with higher than $C_1$ symmetry. The default is false.
level_shift
The default is 0.
extrap
This specifies an object of type SelfConsistentExtrapolation. The default is a DIIS
object.
memory
The amount of memory that each processor may use. The default is 0 (minimal memory
use).
local_density
If this is true, a local copy of the density and $G$ matrix will be made on all nodes,
even if a distributed matrix specialization is used. The default is true.
guess_wavefunction
This specifies the initial guess for the solution to the SCF equations. This can be
either a OneBodyWavefunction object or the name of file that contains the saved state
of a OneBodyWavefunction object. By default the one-electron hamiltonian will be
diagonalized to obtain the initial guess.
keep_guess_wavefunction
The guess wavefunction is normally discarded after it is projected. Setting this
boolean variable to true will cause the guess to be kept. This is useful when doing
frequencies of symmetric molecules by finite displacements, because the wavefunction
is lost whenever the molecule is displaced into lower symmetry.
always_use_guess_wavefunction
If the orbitals must be recomputed after they have already been computed once, then
the old orbitals are used as the initial guess by default. However, if this option is
true, then the guess wavefunction will be used, if available. If a guess wavefunction
is not available, then a core Hamiltonian guess will be used. If this option is set to
true, then keep_guess_wavefunction should also be set to true.
print_evals
Takes a boolean value. If true, print all eigenvalues after the SCF procedure
converges. Takes a boolean value. The default is false.
print_occ_evals
Takes a boolean value. If true, print the occupied eigenvalues after the SCF procedure
converges. The default is false.
Member Function Documentation
virtual void sc::SCF::compute () [protected], [virtual]
Recompute at least the results that have compute true and are not already computed. This
should only be called by Result's members.
Implements sc::Compute.
virtual RefSymmSCMatrix sc::SCF::effective_fock () [pure virtual]
Implemented in sc::CLSCF, sc::HSOSSCF, and sc::UnrestrictedSCF.
RefDiagSCMatrix sc::SCF::eigenvalues () [virtual]
Returns the MO basis eigenvalues.
Implements sc::OneBodyWavefunction.
Reimplemented in sc::UnrestrictedSCF.
virtual RefSymmSCMatrix sc::SCF::fock (int) [pure virtual]
Implemented in sc::CLSCF, sc::HSOSSCF, and sc::UnrestrictedSCF.
void sc::SCF::obsolete () [virtual]
Marks all results as being out of date. Any subsequent access to results will cause
Compute::compute() to be called.
Reimplemented from sc::Compute.
RefSCMatrix sc::SCF::oso_eigenvectors () [virtual]
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
Implements sc::OneBodyWavefunction.
void sc::SCF::print (std::ostream & = ExEnv::out0()) const [virtual]
Print information about the object.
Reimplemented from sc::OneBodyWavefunction.
Reimplemented in sc::UKS, sc::TCHF, sc::TCSCF, sc::UHF, and sc::UnrestrictedSCF.
void sc::SCF::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::OneBodyWavefunction.
Reimplemented in sc::UKS, sc::TCHF, sc::TCSCF, sc::UHF, and sc::UnrestrictedSCF.
int sc::SCF::spin_unrestricted () [virtual]
Return 1 if the alpha orbitals are not equal to the beta orbitals.
Implements sc::OneBodyWavefunction.
Reimplemented in sc::UnrestrictedSCF.
void sc::SCF::symmetry_changed () [virtual]
Call this if you have changed the molecular symmetry of the molecule contained by this
MolecularEnergy.
Reimplemented from sc::OneBodyWavefunction.
Reimplemented in sc::TCSCF, and sc::UnrestrictedSCF.
Author
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