#include <basisinfo.h>
Public Attributes | |
ergo_real | coeffList [MAX_NO_OF_CONTR_GAUSSIANS] |
ergo_real | exponentList [MAX_NO_OF_CONTR_GAUSSIANS] |
ergo_real | sizeList [MAX_NO_OF_CONTR_GAUSSIANS] |
ergo_real | padding |
ergo_real | centerCoords [3] |
int | noOfContr |
int | shellType |
int | shell_ID |
int | noOfBasisFuncs |
int | startIndexInMatrix |
int | dummy |
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().
ergo_real ShellSpecStruct::coeffList[MAX_NO_OF_CONTR_GAUSSIANS] |
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().
ergo_real ShellSpecStruct::exponentList[MAX_NO_OF_CONTR_GAUSSIANS] |
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().
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().
Referenced by setup_shells_multi_basis().
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().
ergo_real ShellSpecStruct::sizeList[MAX_NO_OF_CONTR_GAUSSIANS] |
Referenced by BasisInfoStruct::addBasisfuncsForAtomList().