bis | ErgoMolInfo | [private] |
ErgoMolInfo(const BasisInfoStruct &bis_, const Molecule &mol) | ErgoMolInfo | |
getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const | ErgoMolInfo | [virtual] |
getBlocks(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const | ErgoMolInfo | [virtual] |
getBlocks1(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const | ErgoMolInfo | |
getExps(int *maxl, int **nucbas, real(**aa)[2]) const | ErgoMolInfo | [virtual] |
GridGenMolInfo(int a, int b, int s) | GridGenMolInfo | [inline] |
molecule | ErgoMolInfo | [private] |
noOfAtoms | GridGenMolInfo | |
noOfBasisFuncs | GridGenMolInfo | |
noOfShells | GridGenMolInfo | |
setShellRadii(real *shellRadii) const | ErgoMolInfo | [virtual] |
shellTree | ErgoMolInfo | |
~ErgoMolInfo() | ErgoMolInfo | [virtual] |
~GridGenMolInfo() | GridGenMolInfo | [inline, virtual] |