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MyMolInfo Class Reference
Inheritance diagram for MyMolInfo:
GridGenMolInfo GridGenMolInfo

List of all members.

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
- Public Member Functions inherited from GridGenMolInfo
 GridGenMolInfo (int a, int b, int s)
virtual ~GridGenMolInfo ()

Additional Inherited Members

- Public Attributes inherited from GridGenMolInfo
int noOfAtoms
int noOfBasisFuncs
int noOfShells

Constructor & Destructor Documentation

MyMolInfo::MyMolInfo ( )
inline
MyMolInfo::MyMolInfo ( int  a,
int  b,
int  s 
)
inline

Member Function Documentation

void MyMolInfo::getAtom ( int  icent,
int *  cnt,
real(*)  coor[3],
int *  charge,
int *  mult 
) const
inlinevirtual

Implements GridGenMolInfo.

virtual void MyMolInfo::getAtom ( int  icent,
int *  cnt,
real(*)  coor[3],
int *  charge,
int *  mult 
) const
inlinevirtual

Implements GridGenMolInfo.

References Atoms.

void MyMolInfo::getBlocks ( const real center,
real  cellsz,
const real rshell,
int *  nblcnt,
int(*)  iblcks[2] 
) const
inlinevirtual

Implements GridGenMolInfo.

References GridGenMolInfo::noOfShells.

virtual void MyMolInfo::getBlocks ( const real center,
real  cellsz,
const real rshell,
int *  nblcnt,
int(*)  iblcks[2] 
) const
inlinevirtual

Implements GridGenMolInfo.

References N_BF_SHELLS.

void MyMolInfo::getExps ( int *  maxl,
int **  bascnt,
real(**)  aa[2] 
) const
inlinevirtual
virtual void MyMolInfo::getExps ( int *  maxl,
int **  bascnt,
real(**)  aa[2] 
) const
inlinevirtual

Implements GridGenMolInfo.

References NATOMS.

void MyMolInfo::setShellRadii ( real shellRadii) const
inlinevirtual

Implements GridGenMolInfo.

References GridGenMolInfo::noOfShells.

virtual void MyMolInfo::setShellRadii ( real shellRadii) const
inlinevirtual

Implements GridGenMolInfo.

References N_BF_SHELLS, and ShellRadii.


The documentation for this class was generated from the following files: