ergo
BasisFuncStruct Struct Reference

#include <basisinfo.h>

Public Attributes

int noOfContr
ergo_real coeffList [MAX_NO_OF_CONTR_GAUSSIANS]
ergo_real exponentList [MAX_NO_OF_CONTR_GAUSSIANS]
ergo_real extent
Vector3D centerCoords
int shellType
int functionNumber
int noOfSimplePrimitives
int simplePrimitiveIndex
int noOfTermsInPolynomial
basis_func_term_struct poly [MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY]

Member Data Documentation

◆ centerCoords

Vector3D BasisFuncStruct::centerCoords

Referenced by compute_K_by_boxes(), compute_operator_matrix_sparse(), compute_T_matrix_sparse_linear(), create_mtx_files_with_different_orderings(), get_basis_func_pair_list_1el_for_V(), get_basis_func_pair_list_2el(), get_basis_func_pair_list_simple(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), get_maxLimitingFactor(), get_mulliken_charges(), get_product_distrs(), get_simple_primitives(), getMatrixPermutation(), getMatrixPermutationOnlyFactor2(), getSafeMaxDistance(), SquareFuncIntegrator::getShellFactor(), BasisInfoStruct::normalizeShells(), and write_basis_func_coord_file().

◆ coeffList

ergo_real BasisFuncStruct::coeffList[MAX_NO_OF_CONTR_GAUSSIANS]

Referenced by get_simple_primitives(), SquareFuncIntegrator::getShellFactor(), and BasisInfoStruct::normalizeShells().

◆ exponentList

ergo_real BasisFuncStruct::exponentList[MAX_NO_OF_CONTR_GAUSSIANS]

Referenced by get_simple_primitives(), SquareFuncIntegrator::getShellFactor(), and BasisInfoStruct::normalizeShells().

◆ extent

ergo_real BasisFuncStruct::extent

◆ functionNumber

int BasisFuncStruct::functionNumber

Referenced by define_basis_func_poly_special_6dfuncs(), get_simple_primitives(), SquareFuncIntegrator::getShellFactor(), and BasisInfoStruct::normalizeShells().

◆ noOfContr

int BasisFuncStruct::noOfContr

Referenced by get_simple_primitives(), SquareFuncIntegrator::getShellFactor(), and BasisInfoStruct::normalizeShells().

◆ noOfSimplePrimitives

int BasisFuncStruct::noOfSimplePrimitives

Referenced by compute_extent_for_all_basis_funcs_1el(), compute_extent_for_all_basis_funcs_core(), compute_T_matrix_sparse_linear(), compute_V_matrix_full(), get_basis_func_extent_list(), get_largest_simple_integral(), ExponentList::get_list_of_available_exponents(), get_M(), get_max_basis_func_abs_value(), get_product_simple_primitives(), and BasisInfoStruct::getSimplePrimitivesAll().

◆ noOfTermsInPolynomial

int BasisFuncStruct::noOfTermsInPolynomial

Referenced by define_basis_func_poly(), define_basis_func_poly_special_6dfuncs(), and get_simple_primitives().

◆ poly

basis_func_term_struct BasisFuncStruct::poly[MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY]

Referenced by define_basis_func_poly(), define_basis_func_poly_special_6dfuncs(), get_bf_vals(), get_bf_vals_derivs(), and get_simple_primitives().

◆ shellType

int BasisFuncStruct::shellType

Referenced by get_simple_primitives(), SquareFuncIntegrator::getShellFactor(), and BasisInfoStruct::normalizeShells().

◆ simplePrimitiveIndex

int BasisFuncStruct::simplePrimitiveIndex

Referenced by compute_extent_for_all_basis_funcs_1el(), compute_extent_for_all_basis_funcs_core(), compute_T_matrix_sparse_linear(), compute_V_matrix_full(), get_basis_func_extent_list(), get_largest_simple_integral(), ExponentList::get_list_of_available_exponents(), get_M(), get_max_basis_func_abs_value(), get_product_simple_primitives(), and BasisInfoStruct::getSimplePrimitivesAll().

The documentation for this struct was generated from the following file: