ergo
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 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.

Define Documentation

#define MAX_NO_OF_CONTR_GAUSSIANS   20
#define MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC   44

Typedef Documentation


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.

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

Referenced by compute_V_linear(), compute_J_by_boxes_linear(), and compute_K_by_boxes().