addBasisfuncsForMolecule(const Molecule &molecule, const char *basisset_filename_default, int noOfRanges, const BasissetNameRange *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells) | BasisInfoStruct | |
basisFuncList | BasisInfoStruct | |
BasisInfoStruct(int use_6_d_funcs_=0) | BasisInfoStruct | [inline] |
get_basis_funcs() | BasisInfoStruct | |
getSimplePrimitivesAll(const IntegralInfo &integralInfo) | BasisInfoStruct | |
noOfBasisFuncs | BasisInfoStruct | |
noOfShells | BasisInfoStruct | |
noOfSimplePrimitives | BasisInfoStruct | |
normalizeShells(const IntegralInfo &integralInfo) | BasisInfoStruct | |
permuteShells(const int *shellMap, const IntegralInfo &ii) const | BasisInfoStruct | |
shellList | BasisInfoStruct | |
simplePrimitiveList | BasisInfoStruct | |
use_6_d_funcs | BasisInfoStruct | |
~BasisInfoStruct() | BasisInfoStruct | [inline] |