The WriteOrbital class writes an orbital at user defined grid points to the standard output or to a separate file. More...

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

Inheritance diagram for sc::WriteOrbital:

Public Member Functions
	WriteOrbital (const Ref< KeyVal > &)
	The KeyVal constructor uses all keywords of WriteGrid, plus the following additional keywords: 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...

Static Public Member Functions
static Ref< KeyVal >	process_keyval_for_base_class (const Ref< KeyVal > kv)
	if needed, creates default grid for the base class using the molecule of obwfn

static Ref< Grid >	make_default_grid (const Ref< Molecule > &mol, double resolution=0.2, double margin=1.0)
	constructs a default grid for the given molecule, using VDWShape for `mol`. More...

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. 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.

void	initialize ()
	Prepares some pre-caculated values before the repetitive grid calculations are perfomed.

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Attributes
Ref< OneBodyWavefunction >	obwfn_

int	orbital_

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 WriteOrbital class writes an orbital at user defined grid points to the standard output or to a separate file.

Constructor & Destructor Documentation

◆ WriteOrbital()

sc::WriteOrbital::WriteOrbital ( const Ref< KeyVal > & )

The KeyVal constructor uses all keywords of WriteGrid, plus the following additional keywords:

obwfn

The OneBodyWavefunction whose orbitals are calculated. There is no default for this option.

orbital

Index of the orbital to be plotted. There is no default.

N.B. Although WriteGrid requires keyword grid to be specified, omitting it for WriteOrbital will automatically construct a grid appropriate for the Molecule object of obwfn.

Member Function Documentation

◆ label()

void sc::WriteOrbital::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.

◆ make_default_grid()

static Ref<Grid> sc::WriteOrbital::make_default_grid	(	const Ref< Molecule > &	mol,
		double	resolution = `0.2`,
		double	margin = `1.0`
	)

static

constructs a default grid for the given molecule, using VDWShape for mol.

The algorithm is very basic and does not do any axis rotation, etc., so may be suboptimal for non-spherical systems.

Parameters

mol	the Molecule object
resolution	the grid voxel size
margin	how much extra space to add around the VDWShape

Returns: Grid object that encloses mol

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

src/lib/chemistry/qc/wfn/orbital.h

Public Member Functions

Static Public Member Functions