getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const | MyMolInfo | [inline, virtual] |
getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const | MyMolInfo | [inline, virtual] |
getBlocks(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const | MyMolInfo | [inline, virtual] |
getBlocks(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const | MyMolInfo | [inline, virtual] |
getExps(int *maxl, int **bascnt, real(**aa)[2]) const | MyMolInfo | [inline, virtual] |
getExps(int *maxl, int **bascnt, real(**aa)[2]) const | MyMolInfo | [inline, virtual] |
GridGenMolInfo(int a, int b, int s) | GridGenMolInfo | [inline] |
MyMolInfo() | MyMolInfo | [inline] |
MyMolInfo(int a, int b, int s) | MyMolInfo | [inline] |
noOfAtoms | GridGenMolInfo | |
noOfBasisFuncs | GridGenMolInfo | |
noOfShells | GridGenMolInfo | |
setShellRadii(real *shellRadii) const | MyMolInfo | [inline, virtual] |
setShellRadii(real *shellRadii) const | MyMolInfo | [inline, virtual] |
~GridGenMolInfo() | GridGenMolInfo | [inline, virtual] |