ergo
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#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] |
Referenced by get_simple_primitives(), SquareFuncIntegrator::getShellFactor(), BasisInfoStruct::normalizeShells(), getSafeMaxDistance(), get_product_distrs(), get_maxLimitingFactor(), get_basis_func_pair_list_2el(), get_basis_func_pair_list_1el(), compute_T_matrix_sparse(), compute_K_by_boxes(), get_list_of_labeled_distrs_maxLimitingFactor(), get_list_of_labeled_distrs(), compute_operator_matrix_sparse(), SCF_unrestricted::do_spin_flip(), write_basis_func_coord_file(), get_mulliken_charges(), getMatrixPermutation(), and output_distance_vs_magnitude().
ergo_real BasisFuncStruct_::coeffList[MAX_NO_OF_CONTR_GAUSSIANS] |
ergo_real BasisFuncStruct_::exponentList[MAX_NO_OF_CONTR_GAUSSIANS] |
Referenced by BasisInfoStruct::getSimplePrimitivesAll(), get_M(), compute_extent_for_all_basis_funcs_core(), compute_extent_for_all_basis_funcs_1el(), do_2center_integral(), ExponentList::get_list_of_available_exponents(), compute_T_matrix_sparse(), compute_V_matrix_full(), get_product_simple_primitives(), get_largest_simple_integral(), get_max_basis_func_abs_value(), and get_basis_func_extent_list().
Referenced by define_basis_func_poly(), and get_simple_primitives().
basis_func_term_struct BasisFuncStruct_::poly[MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY] |
Referenced by define_basis_func_poly(), get_simple_primitives(), get_bf_vals(), and get_bf_vals_derivs().
Referenced by BasisInfoStruct::getSimplePrimitivesAll(), get_M(), compute_extent_for_all_basis_funcs_core(), compute_extent_for_all_basis_funcs_1el(), do_2center_integral(), ExponentList::get_list_of_available_exponents(), compute_T_matrix_sparse(), compute_V_matrix_full(), get_product_simple_primitives(), get_largest_simple_integral(), get_max_basis_func_abs_value(), and get_basis_func_extent_list().