basisinfo.h File Reference

#include <stdlib.h>
#include "realtype.h"
#include "integral_info.h"
#include "molecule.h"
#include "basisset.h"

Go to the source code of this file.

Classes
struct	DistributionSpecStruct_
struct	DistributionSpecStructLabeled
struct	ShellSpecStruct_
struct	BasisFuncStruct_
struct	basis_set_range_struct
struct	BasissetNameRange
struct	BasisInfoStruct
struct	SquareFuncIntegrator
	Provides temporary storage for compute_integral_of_square_of_basis_func. More...

Macros
#define	MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC   44
#define	MAX_NO_OF_CONTR_GAUSSIANS   20

Typedefs
typedef struct DistributionSpecStruct_	DistributionSpecStruct
typedef struct ShellSpecStruct_	ShellSpecStruct
typedef struct BasisFuncStruct_	BasisFuncStruct

Functions
int	get_basis_funcs (BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo, int do_normalization)
int	get_simple_primitives_all (BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo)
int	output_basisinfo (const BasisInfoStruct &basisInfo)
ergo_real	getSafeMaxDistance (const BasisInfoStruct &basisInfo)
	Compute safe upper limit for largest possible distance between any two basis functions in given basis set. More...

Macro Definition Documentation

#define MAX_NO_OF_CONTR_GAUSSIANS   20

Referenced by compute_gamma_or_J_shelldriven(), and setup_shells_multi_basis().

#define MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC   44

Referenced by get_simple_primitives(), and BasisInfoStruct::getSimplePrimitivesAll().

Typedef Documentation

typedef struct BasisFuncStruct_ BasisFuncStruct

typedef struct DistributionSpecStruct_ DistributionSpecStruct

typedef struct ShellSpecStruct_ ShellSpecStruct

Function Documentation

int get_basis_funcs	(	BasisInfoStruct *	basisInfo,
		const IntegralInfo *	integralInfo,
		int	do_normalization
	)

Referenced by BasisInfoStruct::addBasisfuncsForAtomList(), and SquareFuncIntegrator::~SquareFuncIntegrator().

int get_simple_primitives_all	(	BasisInfoStruct *	basisInfo,
		const IntegralInfo *	integralInfo
	)

Referenced by SquareFuncIntegrator::~SquareFuncIntegrator().

ergo_real getSafeMaxDistance

(

const BasisInfoStruct &

basisInfo

)

Compute safe upper limit for largest possible distance between any two basis functions in given basis set.

References BasisInfoStruct::basisFuncList, BasisFuncStruct_::centerCoords, and BasisInfoStruct::noOfBasisFuncs.

Referenced by compute_J_by_boxes_linear(), compute_K_by_boxes(), and SquareFuncIntegrator::~SquareFuncIntegrator().

int output_basisinfo

(

const BasisInfoStruct &

basisInfo

)

References ShellSpecStruct_::centerCoords, ShellSpecStruct_::coeffList, do_output(), ShellSpecStruct_::exponentList, LOG_AREA_INTEGRALS, LOG_CAT_INFO, ShellSpecStruct_::noOfContr, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, and ShellSpecStruct_::shellType.

Referenced by SquareFuncIntegrator::~SquareFuncIntegrator().