sc::WriteElectronDensity Class Reference

The WriteElectronDensity class writes the electron density at user defined grid points to the standard output or to a separate file. More...

#include <chemistry/qc/wfn/density.h>

Inheritance diagram for sc::WriteElectronDensity:

Public Member Functions
	WriteElectronDensity (const Ref< KeyVal > &)
	The KeyVal constructor. More...
Public Member Functions inherited from sc::WriteGrid
	WriteGrid (const Ref< KeyVal > &)
	The KeyVal constructor. More...
void	run ()
	Writes the grid data.
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. More...
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. More...
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. More...
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
void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Protected Member Functions
void	initialize ()
	Prepares some pre-caculated values before the repetitive grid calculations are perfomed.
void	label (char *buffer)
	A label that identifies the scalar function evaluated at the grid points, is written to the buffer argument. More...
Ref< Molecule >	get_molecule ()
	Returns the molecule around which the grid values are calculated.
double	calculate_value (SCVector3 point)
	Returns the value of the scalar function at the given coordinate.
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Protected Attributes
Ref< Wavefunction >	wfn_
Ref< BatchElectronDensity >	bed_
double	accuracy_
std::string	type_
double(WriteElectronDensity::*	density_function_ )(double, double)
Protected Attributes inherited from sc::WriteGrid
std::string	filename_
Ref< Grid >	grid_
std::string	format_
void(WriteGrid::*	write_format_ )(std::ostream &out)

Detailed Description

The WriteElectronDensity class writes the electron density at user defined grid points to the standard output or to a separate file.

Constructor & Destructor Documentation

WriteElectronDensity()

sc::WriteElectronDensity::WriteElectronDensity

(

const Ref< KeyVal > &

)

The KeyVal constructor.

wfn

The Wavefunction of which the density is calculated. There is no default for this option.

type

Four types of densities can be written to the output: 'sum', 'alpha', 'beta' or 'spin'. The default is 'sum'.

accuracy

The accuracy to which the density is calculated. The default is maximum accuracy.

Member Function Documentation

label()

void sc::WriteElectronDensity::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::WriteGrid.

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

• src/lib/chemistry/qc/wfn/density.h