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.


Define Documentation

#define MAX_NO_OF_CONTR_GAUSSIANS   20

#define MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC   44


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 
)

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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