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sc::SCF Class Reference 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 <scf.h> Inheritance diagram for sc::SCF: [legend]Collaboration diagram for sc::SCF: [legend]List of all members. Public Methods   SCF (StateIn &)   SCF (const Ref< KeyVal > &)   The KeyVal constructor. More...   ~SCF () 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 to orthogonal-SO 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 void  obsolete ()   Marks all results as being out of date. More... void  print (std::ostream &o=ExEnv::out0()) const   Print information about the object. Protected Types enum   Access { Read, Write, Accum } Protected Methods 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 &) virtual Ref< SCExtrapError >  extrap_error () virtual void  compute_gradient (const RefSCVector &) virtual void  compute_hessian (const RefSymmSCMatrix &) 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 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_ RefSCMatrix  oso_scf_vector_ RefSCMatrix  oso_scf_vector_beta_ RefSymmSCMatrix  hcore_ 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, will be reset to . 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 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 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. 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. 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::Wavefunction. 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::CLHF. The documentation for this class was generated from the following file: scf.h