MyMolInfo Class Reference

Inheritance diagram for MyMolInfo:

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

Implements GridGenMolInfo.

References GridGenMolInfo::noOfAtoms, and GridGenMolInfo::noOfShells.

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.

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

• source/test/grid_test.cc
• source/test/stream_test.cc