#include <basisinfo.h>
◆ centerCoords
Referenced by BuildRhoTreeBranch(), compute_value_at_point(), SCF_unrestricted::create_gabedit_file(), 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().
◆ coeffList
Referenced by compute_value_at_point(), SCF_unrestricted::create_gabedit_file(), 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().
◆ dummy
int ShellSpecStruct::dummy |
◆ exponentList
Referenced by compute_value_at_point(), SCF_unrestricted::create_gabedit_file(), 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().
◆ noOfBasisFuncs
int ShellSpecStruct::noOfBasisFuncs |
◆ noOfContr
int ShellSpecStruct::noOfContr |
Referenced by BasisInfoStruct::addBasisfuncsForAtomList(), compute_value_at_point(), SCF_unrestricted::create_gabedit_file(), 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().
◆ padding
◆ shell_ID
int ShellSpecStruct::shell_ID |
◆ shellType
int ShellSpecStruct::shellType |
Referenced by compute_grid_thread_func(), compute_value_at_point(), SCF_unrestricted::create_gabedit_file(), 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().
◆ sizeList
◆ startIndexInMatrix
int ShellSpecStruct::startIndexInMatrix |
The documentation for this struct was generated from the following file: