MPQC  3.0.0-alpha
sc::SCF Class Referenceabstract

The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem. More...

#include <chemistry/qc/scf/scf.h>

Inheritance diagram for sc::SCF:
sc::OneBodyWavefunction sc::Wavefunction sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::CLSCF sc::HSOSSCF sc::OSSSCF sc::TCSCF sc::UnrestrictedSCF sc::CLHF sc::CLKS sc::HSOSHF sc::HSOSKS sc::OSSHF sc::TCHF sc::UHF sc::UKS

Public Member Functions

 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 int n_fock_matrices () const =0
 
virtual RefSymmSCMatrix fock (int)=0
 
virtual RefSymmSCMatrix effective_fock ()=0
 
virtual Ref< DensityFittingInfodfinfo () const
 return the DensityFittingInfo object used to implement compute() this is important to be able to reconstruct the Fock matrix
 
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 Marks all results as being out of date.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 purge ()
 This function purges any caches of data in MolecularEnergy. 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...
 
virtual double occupation (int irrep, int vectornum)=0
 Returns the occupation. More...
 
double occupation (int vectornum)
 Returns the occupation. More...
 
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< SCMatrixKitbasis_matrixkit ()
 Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
 
Ref< Moleculemolecule () const
 Returns the Molecule.
 
Ref< GaussianBasisSetbasis () const
 Returns the basis set.
 
Ref< GaussianBasisSetmomentum_basis () const
 Returns the basis used for p^2 in the DK correction.
 
Ref< GaussianBasisSetatom_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< Integralintegral ()
 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
 
MolecularEnergyoperator= (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< MolecularCoormolecularcoor ()
 
Ref< NonlinearTransformchange_coordinates ()
 An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...
 
const RefSCVectorelectric_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
 
AccResultRefSCVectorgradient_result ()
 
int hessian_needed () const
 
int do_hessian (int)
 
virtual double actual_hessian_accuracy () const
 
virtual double desired_hessian_accuracy () const
 
AccResultRefSymmSCMatrixhessian_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 RefSCVectorget_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 ()
 
Functionoperator= (const Function &)
 
Ref< SCMatrixKitmatrixkit () 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...
 
AccResultdoublevalue_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
SavableStateoperator= (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 &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_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< DescribedClassref ()
 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 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. More...
 
virtual double compute_vector (double &, double enuclear)
 
virtual Ref< SCExtrapErrorextrap_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 ()
 
virtual void obsolete_vector ()
 Obsolete scf vector so that next call to initial_vector() will cause recomputation.
 
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< SCExtrapDatainitial_extrap_data ()
 
virtual Ref< SCExtrapDataextrap_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. 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)
 
RefSCVectorget_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 &)
 
RefCountoperator= (const RefCount &)
 

Static Protected Member Functions

static double guess_acc_ratio ()
 how much lower is the desired accuracy of the guess?
 
static void iter_print (int iter, double energy, double delta, double walltime, std::ostream &os=ExEnv::out0())
 prints iteration log
 

Protected Attributes

int compute_guess_
 
RefDiagSCMatrix current_evals_
 
int keep_guess_wfn_
 
Ref< OneBodyWavefunctionguess_wfn_
 
int always_use_guess_wfn_
 
Ref< SelfConsistentExtrapolationextrap_
 
Ref< AccumHaccumdih_
 
Ref< AccumHaccumddh_
 
int maxiter_
 
int miniter_
 
int dens_reset_freq_
 
int reset_occ_
 
size_t storage_
 
int print_all_evals_
 
int print_occ_evals_
 
bool fake_scf_convergence_after_fock_build_
 
int fake_scf_convergence_after_n_iter_
 
double level_shift_
 
Ref< MessageGrpscf_grp_
 
Ref< ThreadGrpthreadgrp_
 
int local_
 
int local_dens_
 
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
ResultRefSCMatrix natural_orbitals_
 
ResultRefDiagSCMatrix natural_density_
 
Ref< GaussianBasisSetgbs_
 
int debug_
 
- Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroupinitial_pg_
 
int print_molecule_when_changed_
 
- Protected Attributes inherited from sc::Function
Ref< SCMatrixKitmatrixkit_
 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 SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_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

◆ SCF()

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, $\Delta D$ will be reset to $D$. The default is 10.

reset_occupations

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

Specificies a shift for the diagonal Fock matrix elements. Doubly occupied orbitals are shifted by this amount and singly occupied orbitals are shifted by half this amount. This can improve convergence in difficult cases. The units are hartrees and 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, SuperpositionOfAtomicDensities object will be used; if that fails, core hamiltonian guess will be used instead.

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.

accumdih

Optional. Takes an AccumH derivative. This provides additional contributions to the energy and the Fock matrix that are summed in once for the entire SCF procedure. AccumH's that are independent of the density should be given here.

accumddh

Optional. Takes an AccumH derivative. This provides additional contributions to the energy and the Fock matrix that are summed in each iteration SCF procedure. AccumH's that depend on the density must be given here.

iter_log

Optional. An SCFIterationLogger object to log data on a per-iteration basis. See the SCFIterationLogger class for more information.

Member Function Documentation

◆ compute()

virtual void sc::SCF::compute ( )
protectedvirtual

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.

◆ obsolete()

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.

◆ purge()

void sc::SCF::purge ( )
virtual

This function purges any caches of data in MolecularEnergy.

It is useful with MolecularEnergy objects that keep state when obsolete() is called (for example, it makes sense for SCF to keep its old eigenvector and reuse it as a guess when geometry changes). The default implementation does nothing and must be overloaded in classes which need it

Reimplemented from sc::MolecularEnergy.

◆ save_data_state()

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::MolecularEnergy.

Reimplemented in sc::UnrestrictedSCF, sc::TCSCF, sc::UHF, and sc::TCHF.


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

Generated at Sun Jan 26 2020 23:24:11 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.