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/scf/fockbuild.h>

Inheritance diagram for sc::FockBuild:

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List of all members.

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.
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

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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).

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Constructor & Destructor Documentation

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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Member Function Documentation

void sc::FockBuild::build

(

)

Contruct the Fock matrices.

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

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