ergo
Public Member Functions | List of all members
MyMolInfo Class Reference
Inheritance diagram for MyMolInfo:
GridGenMolInfo

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 void getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0
 
virtual void setShellRadii (real *shellRadii) const =0
 
virtual void getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0
 
virtual void getExps (int *maxl, int **nucbas, real(**aa)[2]) const =0
 
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

◆ MyMolInfo() [2/2]

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

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.

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