Int1eLibint2 is used by OneBodyIntLibint2 and OneBodyDerivIntLibint2 to implement IntegralLibint2. More...

#include <chemistry/qc/libint2/int1e.h>

Inheritance diagram for sc::Int1eLibint2:

Public Member Functions
	Int1eLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order, bool need_overlap, bool need_coulomb, int ntypes)

void	set_params (const Ref< IntParams > &p)

void	set_EdotV_origin (const Ref< EfieldDotVectorData > &)

void	set_Q_origin (const Ref< PointChargeData > &)

Ref< IntParams >	params ()

Ref< IntParamsOrigin >	origin ()

Ref< EfieldDotVectorData >	EdotV_origin ()

Ref< PointChargeData >	Q_origin ()

double *	buffer ()

Ref< GaussianBasisSet >	basis ()

Ref< GaussianBasisSet >	basis1 ()

Ref< GaussianBasisSet >	basis2 ()

void	kinetic (int ish, int jsh)

void	nuclear (int ish, int jsh)

void	overlap (int ish, int jsh)

void	hcore (int ish, int jsh)

void	edipole (int ish, int jsh)

void	equadrupole (int ish, int jsh)

void	efield (int ish, int jsh)

void	efield_grad (int ish, int jsh)

void	p4 (int ish, int jsh)

template<int Order>
void	AI_OSrecurs_ (double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang)

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.

Protected Types
typedef ::libint2::FmEval_Taylor< double, 7 >	_FmEvalType

typedef CoreIntsEngine< _FmEvalType >::Engine	FmEvalType

Protected Member Functions
template<int Order>
void	AI_OSrecurs_ (double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang)

void	OI_OSrecurs_ (double OIX, double OIY, double **OIZ, double PA[3], double PB[3], double gamma, int lmaxi, int lmaxj)

void	compute_doublet_info_ (int, int)

void	zero_buffers_ ()

void	transform_contrquartets_ (double , double )

void	sort_contrdoublets_to_shelldoublet_ (double , double )

void	norm_contrcart1_ (double *data)

template<unsigned int ntypes>
void	norm_contrcart_ (double *data)

void	zero_buffers_vec_ (const int)

void	transform_contrquartets_vec_ (const int, double , double )

void	sort_contrdoublets_to_shelldoublet_vec_ (const int, double , double )

void	overlap_full_general_ ()

void	overlap_sameam_general_ ()

void	kinetic_full_general_ ()

void	kinetic_sameam_general_ ()

void	nuclear_full_general_ ()

void	nuclear_sameam_general_ ()

void	hcore_full_general_ ()

void	hcore_sameam_general_ ()

void	edipole_full_general_ ()

void	equadrupole_full_general_ ()

void	efield_full_general_ ()

void	efield_grad_full_general_ ()

void	p4_full_general_ ()

double **	init_block_ (int, int)

void	free_block_ (double **)

double ***	init_box_ (int, int, int)

void	free_box_ (double ***)

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

RefCount &	operator= (const RefCount &)

Protected Attributes
Integral *	integral_

Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

Ref< IntParams >	operset_params_

Ref< EfieldDotVectorData >	EdotV_origin_

Ref< PointChargeData >	Q_origin_

bool	need_overlap_

bool	need_coulomb_

int	ntypes_

double *	target_ints_buffer_

int	max_doublet_size_

double *	cart_ints_

double *	sphharm_ints_

double *	tformbuf_

int	max_cart_doublet_size_

double *	prim_ints_

double *	contr_doublets_

double *	shell_doublet_

GaussianShell *	int_shell1_

GaussianShell *	int_shell2_

struct {

double A [3]

double B [3]

double AB2

int gc1

int gc2

int p1

int p2

int am

}	doublet_info_

double **	OIX_

double **	OIY_

double **	OIZ_

double ***	AI0_

double ***	AIX_

double ***	AIY_

double ***	AIZ_

double ***	AIXX_

double ***	AIXY_

double ***	AIXZ_

double ***	AIYY_

double ***	AIYZ_

double ***	AIZZ_

int	indmax_

Ref< FmEvalType >	Fm_Eval_

double *	Fm_table_

Detailed Description

Int1eLibint2 is used by OneBodyIntLibint2 and OneBodyDerivIntLibint2 to implement IntegralLibint2.

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

src/lib/chemistry/qc/libint2/int1e.h
src/lib/chemistry/qc/libint2/obosrr.timpl.h
src/lib/chemistry/qc/libint2/tform.timpl.h

Public Member Functions

Protected Types

Protected Member Functions

Protected Attributes

Detailed Description