sc::WriteBasisGrid Class Reference

Inheritance diagram for sc::WriteBasisGrid:

Public Member Functions
	WriteBasisGrid (const Ref< KeyVal > &keyval)
	WriteBasisGrid (const Ref< GaussianBasisSet > &basis, const Ref< Grid > &grid, std::string gridformat, std::string gridfile)
Public Member Functions inherited from sc::WriteVectorGrid
	WriteVectorGrid (const Ref< KeyVal > &)
	The KeyVal constructor.
	WriteVectorGrid (const Ref< sc::Grid > &grid, std::string gridformat, std::string gridfile)
void	run ()
	Writes the grid data.
Public Member Functions inherited from sc::Runnable
Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)
DescribedClass &	operator= (const DescribedClass &)
ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char *	class_name () const
	Return the name of the object's exact type.
int	class_version () const
	Return the version of the class.
virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.
Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.
Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.
int	lock_ptr () const
	Lock this object.
int	unlock_ptr () const
	Unlock this object.
void	use_locks (bool inVal)
	start and stop using locks on this object
refcount_t	nreference () const
	Return the reference count.
refcount_t	reference ()
	Increment the reference count and return the new count.
refcount_t	dereference ()
	Decrement the reference count and return the new count.
int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Protected Member Functions
void	label (char *buffer)
	A label that identifies the scalar function evaluated at the grid points, is written to the buffer argument.
Ref< Molecule >	get_molecule ()
	Returns the molecule around which the grid values are calculated.
void	calculate_values (const std::vector< SCVector3 > &Points, std::vector< double > &Values)
	Returns the value of the vector function at the given coordinate.
const DimensionMap &	dimension_map () const
	dimension map
std::size_t	ndim () const
	number of dimensions of the vector
void	initialize ()
	Prepares some pre-calculated values before the repetitive grid calculations are perfomed.
Protected Member Functions inherited from sc::WriteVectorGrid
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Static Protected Member Functions
static Ref< KeyVal >	process_keyval_for_base_class (const Ref< KeyVal > &kv)

Protected Attributes
BasisFunctionMap	bfmap_
Protected Attributes inherited from sc::WriteVectorGrid
std::string	filename_
Ref< Grid >	grid_
std::string	format_
void(WriteVectorGrid::*	write_format_ )(std::ostream &out, const DimensionMap &dmap)

Member Function Documentation

calculate_values()

void sc::WriteBasisGrid::calculate_values ( const std::vector< SCVector3 > & Points, std::vector< double > & Vals )

protectedvirtual

Returns the value of the vector function at the given coordinate.

Implements sc::WriteVectorGrid.

dimension_map()

const DimensionMap & sc::WriteBasisGrid::dimension_map ( ) const

inlineprotectedvirtual

dimension map

See also

DimensionMap

Implements sc::WriteVectorGrid.

get_molecule()

Ref< Molecule > sc::WriteBasisGrid::get_molecule ( )

inlineprotectedvirtual

Returns the molecule around which the grid values are calculated.

Implements sc::WriteVectorGrid.

initialize()

void sc::WriteBasisGrid::initialize ( )

protectedvirtual

Prepares some pre-calculated values before the repetitive grid calculations are perfomed.

Implements sc::WriteVectorGrid.

label()

void sc::WriteBasisGrid::label ( char * buffer )

protectedvirtual

A label that identifies the scalar function evaluated at the grid points, is written to the buffer argument.

The classname, concatenated with some important properties should be sufficient. No whitespace allowed, length of the string is limited to 256 characters.

Implements sc::WriteVectorGrid.

ndim()

std::size_t sc::WriteBasisGrid::ndim ( ) const

inlineprotectedvirtual

number of dimensions of the vector

Implements sc::WriteVectorGrid.

---

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

• src/lib/chemistry/qc/basis/gaussbas.h