ergo
|
Public Member Functions | |
MyMolInfo () | |
virtual void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
virtual void | setShellRadii (real *shellRadii) const |
virtual void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
virtual void | getExps (int *maxl, int **bascnt, real(**aa)[2]) const |
MyMolInfo (int a, int b, int s) | |
void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
void | setShellRadii (real *shellRadii) const |
void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
void | getExps (int *maxl, int **bascnt, real(**aa)[2]) const |
MyMolInfo::MyMolInfo | ( | ) | [inline] |
MyMolInfo::MyMolInfo | ( | int | a, |
int | b, | ||
int | s | ||
) | [inline] |
void MyMolInfo::getAtom | ( | int | icent, |
int * | cnt, | ||
real(*) | coor[3], | ||
int * | charge, | ||
int * | mult | ||
) | const [inline, virtual] |
Implements GridGenMolInfo.
virtual void MyMolInfo::getAtom | ( | int | icent, |
int * | cnt, | ||
real(*) | coor[3], | ||
int * | charge, | ||
int * | mult | ||
) | const [inline, virtual] |
Implements GridGenMolInfo.
References Atoms.
void MyMolInfo::getBlocks | ( | const real * | center, |
real | cellsz, | ||
const real * | rshell, | ||
int * | nblcnt, | ||
int(*) | iblcks[2] | ||
) | const [inline, virtual] |
Implements GridGenMolInfo.
References GridGenMolInfo::noOfShells.
virtual void MyMolInfo::getBlocks | ( | const real * | center, |
real | cellsz, | ||
const real * | rshell, | ||
int * | nblcnt, | ||
int(*) | iblcks[2] | ||
) | const [inline, virtual] |
Implements GridGenMolInfo.
References N_BF_SHELLS.
void MyMolInfo::getExps | ( | int * | maxl, |
int ** | bascnt, | ||
real(**) | aa[2] | ||
) | const [inline, virtual] |
Implements GridGenMolInfo.
References GridGenMolInfo::noOfAtoms, and GridGenMolInfo::noOfShells.
virtual void MyMolInfo::getExps | ( | int * | maxl, |
int ** | bascnt, | ||
real(**) | aa[2] | ||
) | const [inline, virtual] |
Implements GridGenMolInfo.
References NATOMS.
void MyMolInfo::setShellRadii | ( | real * | shellRadii | ) | const [inline, virtual] |
Implements GridGenMolInfo.
References GridGenMolInfo::noOfShells.
virtual void MyMolInfo::setShellRadii | ( | real * | shellRadii | ) | const [inline, virtual] |
Implements GridGenMolInfo.
References ShellRadii, and N_BF_SHELLS.