Builds the two-body part of the Fock matrix in AO basis using integral-direct algorithm. More...

Inheritance diagram for sc::TwoBodyFockMatrixBuilder< bra_eq_ket >:

Public Types
typedef detail::FockMatrixType< bra_eq_ket >::value	ResultType

typedef detail::FockMatrixType< bra_eq_ket >::Factory	ResultFactory

Public Member Functions
	TwoBodyFockMatrixBuilder (bool compute_F, bool compute_J, bool compute_K, const Ref< GaussianBasisSet > &brabasis, const Ref< GaussianBasisSet > &ketbasis, const Ref< GaussianBasisSet > &densitybasis, const RefSymmSCMatrix &density, const RefSymmSCMatrix &openshelldensity, const Ref< Integral > &integral, const Ref< MessageGrp > &msg, const Ref< ThreadGrp > &thr, double accuracy=1e-20)

const Ref< FockBuild > &	builder () const

double	nints () const

const ResultType &	F (unsigned int t=0) const

const ResultType &	J (unsigned int t=0) const

const ResultType &	K (unsigned int t=0) const

ResultType	F (SpinCase1 spin) const

ResultType	K (SpinCase1 spin) 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.

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
	Return 1 if the object is managed. Otherwise return 0.

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

RefCount &	operator= (const RefCount &)

Detailed Description

template<bool bra_eq_ket>
class sc::TwoBodyFockMatrixBuilder< bra_eq_ket >

Builds the two-body part of the Fock matrix in AO basis using integral-direct algorithm.

Constructor & Destructor Documentation

template<bool bra_eq_ket>

sc::TwoBodyFockMatrixBuilder< bra_eq_ket >::TwoBodyFockMatrixBuilder	(	bool	compute_F,
		bool	compute_J,
		bool	compute_K,
		const Ref< GaussianBasisSet > &	brabasis,
		const Ref< GaussianBasisSet > &	ketbasis,
		const Ref< GaussianBasisSet > &	densitybasis,
		const RefSymmSCMatrix &	density,
		const RefSymmSCMatrix &	openshelldensity,
		const Ref< Integral > &	integral,
		const Ref< MessageGrp > &	msg,
		const Ref< ThreadGrp > &	thr,
		double	accuracy = 1e-20 )

inline

convert skeleton matrices computed by FockBuild to the full matrices

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