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() [1/2]

MyMolInfo::MyMolInfo ( )

inline

References GridGenMolInfo::GridGenMolInfo(), N_BF_SHELLS, N_BFS, and NATOMS.

MyMolInfo() [2/2]

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

inline

References GridGenMolInfo::GridGenMolInfo().

Member Function Documentation

getAtom() [1/2]

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

inlinevirtual

Implements GridGenMolInfo.

References Atoms, and charge.

getAtom() [2/2]

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

inlinevirtual

Implements GridGenMolInfo.

References charge.

getBlocks() [1/2]

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.

getBlocks() [2/2]

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

inlinevirtual

Implements GridGenMolInfo.

References GridGenMolInfo::noOfShells.

getExps() [1/2]

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

inlinevirtual

Implements GridGenMolInfo.

References NATOMS.

getExps() [2/2]

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

inlinevirtual

Implements GridGenMolInfo.

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

setShellRadii() [1/2]

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

inlinevirtual

Implements GridGenMolInfo.

References N_BF_SHELLS, and ShellRadii.

setShellRadii() [2/2]

void MyMolInfo::setShellRadii ( real * shellRadii ) const

inlinevirtual

Implements GridGenMolInfo.

References GridGenMolInfo::noOfShells.

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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