38#ifndef INTEGRALS_GENERAL_HEADER
39#define INTEGRALS_GENERAL_HEADER
44#ifndef BASIS_FUNC_POLY_MAX_DEGREE
45#error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
47#if BASIS_FUNC_POLY_MAX_DEGREE<6
Code for setting up basis functions starting from shells.
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
const int POLY_PRODUCT_MAX_DISTRS
Definition integrals_general.h:48
ergo_real get_max_basis_func_abs_value(const BasisInfoStruct &basisInfo)
Computes an estimate for the largest absolute value that any basis function takes.
Definition integrals_general.cc:378
int multiply_polynomials(ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
Definition integrals_general.cc:60
int get_product_simple_prims(const DistributionSpecStruct &primA, const DistributionSpecStruct &primB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition integrals_general.cc:91
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition integrals_general.cc:402
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition integrals_general.cc:318
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition integrals_general.cc:268
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition integrals_general.cc:343
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
Definition basisinfo.h:50
Definition integrals_general.h:53
ergo_real a0
Definition integrals_general.h:54
ergo_real a1
Definition integrals_general.h:55