#include <basisinfo.h>
Member Data Documentation
Referenced by BuildRhoTreeBranch(), compute_gamma_or_J_shelldriven(), compute_value_at_point(), SCF_restricted::create_gabedit_file(), dft_get_orbs(), BasisInfoStruct::get_basis_funcs(), get_shell_box(), ErgoMolInfo::getBlocks1(), ErgoMolInfo::getExps(), main(), BasisInfoStruct::normalizeShells(), output_basisinfo(), NeighbourList::setOverlappingWith(), setupShellMap(), and ShellTree::ShellTree().
Referenced by compute_gamma_or_J_shelldriven(), compute_value_at_point(), SCF_restricted::create_gabedit_file(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), NeighbourList::NeighbourList(), BasisInfoStruct::normalizeShells(), output_basisinfo(), ErgoMolInfo::setShellRadii(), and setup_shells_multi_basis().
int ShellSpecStruct_::dummy |
Referenced by compute_gamma_or_J_shelldriven(), compute_value_at_point(), SCF_restricted::create_gabedit_file(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::getExps(), NeighbourList::NeighbourList(), BasisInfoStruct::normalizeShells(), output_basisinfo(), ErgoMolInfo::setShellRadii(), and setup_shells_multi_basis().
int ShellSpecStruct_::noOfBasisFuncs |
int ShellSpecStruct_::noOfContr |
Referenced by BasisInfoStruct::addBasisfuncsForMolecule(), compute_gamma_or_J_shelldriven(), compute_value_at_point(), SCF_restricted::create_gabedit_file(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::getExps(), NeighbourList::NeighbourList(), BasisInfoStruct::normalizeShells(), output_basisinfo(), ErgoMolInfo::setShellRadii(), and setup_shells_multi_basis().
int ShellSpecStruct_::shell_ID |
int ShellSpecStruct_::shellType |
Referenced by compute_gamma_or_J_shelldriven(), compute_grid_thread_func(), compute_value_at_point(), SCF_restricted::create_gabedit_file(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::getExps(), BasisInfoStruct::normalizeShells(), output_basisinfo(), output_orbital_coeffs_in_gabedit_order(), ErgoMolInfo::setShellRadii(), and setup_shells_multi_basis().
int ShellSpecStruct_::startIndexInMatrix |
Referenced by compute_extent_for_shells(), compute_gamma_or_J_shelldriven(), compute_grid_thread_func(), dft_get_orbs(), ergoShellsToOrbs(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), output_orbital_coeffs_in_gabedit_order(), prepareAOMap(), and setup_shells_multi_basis().
The documentation for this struct was generated from the following file: