ergo
ShellSpecStruct Struct Reference

#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

Member Data Documentation

◆ centerCoords

ergo_real ShellSpecStruct::centerCoords[3]

Referenced by BuildRhoTreeBranch(), compute_value_at_point(), 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

ergo_real ShellSpecStruct::coeffList[MAX_NO_OF_CONTR_GAUSSIANS]

Referenced by compute_value_at_point(), 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

ergo_real ShellSpecStruct::exponentList[MAX_NO_OF_CONTR_GAUSSIANS]

Referenced by compute_value_at_point(), 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

Referenced by compute_extent_for_shells(), ergoShellsToOrbs(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), BasisInfoStruct::normalizeShells(), prepareAOMap(), and setup_shells_multi_basis().

◆ noOfContr

int ShellSpecStruct::noOfContr

Referenced by BasisInfoStruct::addBasisfuncsForAtomList(), compute_value_at_point(), 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

ergo_real ShellSpecStruct::padding

◆ shell_ID

int ShellSpecStruct::shell_ID

Referenced by setup_shells_multi_basis().

◆ shellType

int ShellSpecStruct::shellType

Referenced by compute_grid_thread_func(), compute_value_at_point(), BasisInfoStruct::get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), ErgoMolInfo::getExps(), BasisInfoStruct::normalizeShells(), output_basisinfo(), output_orbital_coeffs_in_gabedit_order(), output_orbital_coeffs_in_gabedit_order(), and setup_shells_multi_basis().

◆ sizeList

ergo_real ShellSpecStruct::sizeList[MAX_NO_OF_CONTR_GAUSSIANS]

Referenced by BasisInfoStruct::addBasisfuncsForAtomList().

◆ startIndexInMatrix

int ShellSpecStruct::startIndexInMatrix

Referenced by compute_extent_for_shells(), 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(), output_orbital_coeffs_in_gabedit_order(), prepareAOMap(), and setup_shells_multi_basis().

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