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...
Defines
#define	MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC   44
#define	MAX_NO_OF_CONTR_GAUSSIANS   20
Typedefs
typedef DistributionSpecStruct_	DistributionSpecStruct
typedef ShellSpecStruct_	ShellSpecStruct
typedef 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.

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Define Documentation

#define MAX_NO_OF_CONTR_GAUSSIANS   20

#define MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC   44

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Typedef Documentation

typedef struct BasisFuncStruct_ BasisFuncStruct

typedef struct DistributionSpecStruct_ DistributionSpecStruct

typedef struct ShellSpecStruct_ ShellSpecStruct

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Function Documentation

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

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

ergo_real getSafeMaxDistance

(

const BasisInfoStruct &

basisInfo

)

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

int output_basisinfo

(

const BasisInfoStruct &

basisInfo

)

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