sc::SCF - The SCF class is the base for all classes that use a self-consistent field procedure to solve

Author

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Version 2.3.1                                    Sun Oct 4 2020                                       sc::SCF(3)

Constructor & Destructor Documentation

sc::SCF::SCF(constRef<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.

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.

Member Function Documentation

virtualvoidsc::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.

   voidsc::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.

   voidsc::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.

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.

   PublicMemberFunctionsSCF (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.
       RefSCMatrixoso_eigenvectors ()
           Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
       RefDiagSCMatrixeigenvalues ()
           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 RefSymmSCMatrixfock (int)=0
       virtual RefSymmSCMatrixeffective_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.

   ProtectedTypes
       enum Access { Read, Write, Accum }

   ProtectedMemberFunctions
       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 *)
       RefSymmSCMatrixget_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 RefSymmSCMatrixlagrangian ()=0
       virtual RefSymmSCMatrixgradient_density ()=0
       virtual void two_body_deriv (double *)=0
       virtual void init_hessian ()=0
       virtual void done_hessian ()=0

   ProtectedAttributes
       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_RefSCMatrixoso_scf_vector_RefSCMatrixoso_scf_vector_beta_RefSymmSCMatrixhcore_AdditionalInheritedMembers