ergo
ErgoMolInfo Member List

This is the complete list of members for ErgoMolInfo, including all inherited members.

bisErgoMolInfoprivate
ErgoMolInfo(const BasisInfoStruct &bis_, const Molecule &mol)ErgoMolInfo
getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) constErgoMolInfovirtual
getBlocks(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) constErgoMolInfovirtual
getBlocks1(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) constErgoMolInfo
getExps(int *maxl, int **nucbas, real(**aa)[2]) constErgoMolInfovirtual
GridGenMolInfo(int a, int b, int s)GridGenMolInfoinline
moleculeErgoMolInfoprivate
noOfAtomsGridGenMolInfo
noOfBasisFuncsGridGenMolInfo
noOfShellsGridGenMolInfo
setShellRadii(real *shellRadii) constErgoMolInfovirtual
shellTreeErgoMolInfo
~ErgoMolInfo()ErgoMolInfovirtual
~GridGenMolInfo()GridGenMolInfoinlinevirtual