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 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 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	Marks all results as being out of date.
void	print (std::ostream &o=ExEnv::out0()) const
	Print information about the object.
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 &)
virtual Ref< SCExtrapError >	extrap_error ()
virtual void	compute_gradient (const RefSCVector &)
virtual void	compute_hessian (const RefSymmSCMatrix &)
virtual void	savestate_iter (int)
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_

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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.

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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.

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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::CLKS, sc::HSOSKS, sc::UKS, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::UHF, and sc::UnrestrictedSCF.

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

• scf.h

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