sc::FockBuild Class Reference

The FockBuild class works with the FockBuildThread class to generate Fock matrices for both closed shell and open shell methods. More...

#include <chemistry/qc/lcao/fockbuild.h>

Inheritance diagram for sc::FockBuild:

Public Member Functions
	FockBuild (const Ref< FockDistribution > &fockdist, const Ref< FockContribution > &contrib, bool prefetch_blocks, const Ref< GaussianBasisSet > &b_f1, const Ref< GaussianBasisSet > &b_f2=0, const Ref< GaussianBasisSet > &b_p=0, const Ref< MessageGrp > &msg=MessageGrp::get_default_messagegrp(), const Ref< ThreadGrp > &thr=ThreadGrp::get_default_threadgrp(), const Ref< Integral > &integral=Integral::get_default_integral())
	Create a FockBuild object using b_f1 as the Fock matrix row dimension basis, b_f2 as the Fock matrix column dimension basis, and b_p as the density matrix dimensions. More...
void	build ()
	Contruct the Fock matrices.
const Ref< FockContribution > &	contrib () const
void	set_accuracy (double acc)
void	set_compute_J (bool compute_J)
void	set_compute_K (bool compute_K)
void	set_coef_K (double coef_K)
bool	compute_J () const
bool	compute_K () const
double	coef_K () const
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...

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Detailed Description

The FockBuild class works with the FockBuildThread class to generate Fock matrices for both closed shell and open shell methods.

It uses a helper class, FockContribution, to do the work of forming contributions from the density matrices and integrals and placing these into the partial Fock matrices (the G matrices).

Constructor & Destructor Documentation

FockBuild()

sc::FockBuild::FockBuild	(	const Ref< FockDistribution > &	fockdist,
		const Ref< FockContribution > &	contrib,
		bool	prefetch_blocks,
		const Ref< GaussianBasisSet > &	b_f1,
		const Ref< GaussianBasisSet > &	b_f2 = 0,
		const Ref< GaussianBasisSet > &	b_p = 0,
		const Ref< MessageGrp > &	msg = MessageGrp::get_default_messagegrp(),
		const Ref< ThreadGrp > &	thr = ThreadGrp::get_default_threadgrp(),
		const Ref< Integral > &	integral = Integral::get_default_integral()
	)

Create a FockBuild object using b_f1 as the Fock matrix row dimension basis, b_f2 as the Fock matrix column dimension basis, and b_p as the density matrix dimensions.

If b_f2 is not given, then b_f1 is used. If b_p1 is not given, then b_f1 is used. If b_p2 is not given, then b_p1 is used. If the following parameters are not given, then the global defaults are used: The msg parameter specifies the MessageGrp, thr gives the ThreadGrp, and integral gives the Integral.

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

• src/lib/chemistry/qc/lcao/fockbuild.h