ergo
Public Attributes
BasisFuncStruct_ Struct Reference

#include <basisinfo.h>

List of all members.

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

Vector3D BasisFuncStruct_::centerCoords

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]

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

ergo_real BasisFuncStruct_::exponentList[MAX_NO_OF_CONTR_GAUSSIANS]

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

ergo_real BasisFuncStruct_::extent
int BasisFuncStruct_::functionNumber

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

int BasisFuncStruct_::noOfContr

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

int BasisFuncStruct_::noOfSimplePrimitives

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().

int BasisFuncStruct_::noOfTermsInPolynomial

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().

int BasisFuncStruct_::shellType

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

int BasisFuncStruct_::simplePrimitiveIndex

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().

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