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sc::SCF(3)			     MPQC			    sc::SCF(3)

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	   Marks all results as	being out of date.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.

   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 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_

   Additional Inherited	Members
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.

   RefDiagSCMatrix sc::SCF::eigenvalues	() [virtual]
       Returns the MO basis eigenvalues.

       Implements sc::OneBodyWavefunction.

       Reimplemented in	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::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.

   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::MolecularEnergy.

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

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Mon Jul	3 2017			    sc::SCF(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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