ergo
|
#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 output_basisinfo(), BasisInfoStruct::normalizeShells(), BasisInfoStruct::get_basis_funcs(), dft_get_orbs(), ErgoMolInfo::getBlocks1(), ShellTree::ShellTree(), ErgoMolInfo::getExps(), get_shell_box(), compute_value_at_point(), BuildRhoTreeBranch(), NeighbourList::setOverlappingWith(), setupShellMap(), main(), compute_gamma_or_J_shelldriven(), and SCF_restricted::create_gabedit_file().
ergo_real ShellSpecStruct_::coeffList[MAX_NO_OF_CONTR_GAUSSIANS] |
Referenced by output_basisinfo(), setup_shells_multi_basis(), BasisInfoStruct::normalizeShells(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::setShellRadii(), compute_value_at_point(), NeighbourList::NeighbourList(), compute_gamma_or_J_shelldriven(), and SCF_restricted::create_gabedit_file().
ergo_real ShellSpecStruct_::exponentList[MAX_NO_OF_CONTR_GAUSSIANS] |
Referenced by output_basisinfo(), setup_shells_multi_basis(), BasisInfoStruct::normalizeShells(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::setShellRadii(), ErgoMolInfo::getExps(), compute_value_at_point(), NeighbourList::NeighbourList(), compute_gamma_or_J_shelldriven(), and SCF_restricted::create_gabedit_file().
Referenced by output_basisinfo(), setup_shells_multi_basis(), BasisInfoStruct::addBasisfuncsForMolecule(), BasisInfoStruct::normalizeShells(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::setShellRadii(), ErgoMolInfo::getExps(), compute_value_at_point(), NeighbourList::NeighbourList(), compute_gamma_or_J_shelldriven(), and SCF_restricted::create_gabedit_file().
Referenced by setup_shells_multi_basis(), and compute_gamma_or_J_shelldriven().
Referenced by output_basisinfo(), setup_shells_multi_basis(), BasisInfoStruct::normalizeShells(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::setShellRadii(), ErgoMolInfo::getExps(), compute_value_at_point(), compute_grid_thread_func(), compute_gamma_or_J_shelldriven(), output_orbital_coeffs_in_gabedit_order(), and SCF_restricted::create_gabedit_file().
ergo_real ShellSpecStruct_::sizeList[MAX_NO_OF_CONTR_GAUSSIANS] |
Referenced by BasisInfoStruct::addBasisfuncsForMolecule(), and compute_gamma_or_J_shelldriven().
Referenced by setup_shells_multi_basis(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), dft_get_orbs(), ergoShellsToOrbs(), compute_grid_thread_func(), compute_extent_for_shells(), prepareAOMap(), compute_gamma_or_J_shelldriven(), and output_orbital_coeffs_in_gabedit_order().