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 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 compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition: integrals_general.cc:318
double ergo_real
Definition: realtype.h:69
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 get_product_simple_prims(const DistributionSpecStruct &primA, const DistributionSpecStruct &primB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:91
Code for setting up basis functions starting from shells.
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
Definition: basisinfo.h:50
int multiply_polynomials(ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
Definition: integrals_general.cc:60
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Definition: basisinfo.h:112
ergo_real a1
Definition: integrals_general.h:55
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
Definition: integrals_general.h:53
const int POLY_PRODUCT_MAX_DISTRS
Definition: integrals_general.h:48
ergo_real a0
Definition: integrals_general.h:54