The WriteOrbitals class writes orbitals 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::WriteOrbitals:

Public Member Functions
	WriteOrbitals (const Ref< KeyVal > &)
	The KeyVal constructor accepts keywords of WriteVectorGrid and the following additional keywords. More...

	WriteOrbitals (const Ref< OrbitalSpace > &orbs, const std::vector< int > &labels, const Ref< sc::Grid > &grig, std::string gridformat, std::string gridfile)
	Evaluates orbitals `orbs` on `grid` and writes them to `gridfile` in format `gridformat`. More...

Public Member Functions inherited from sc::WriteVectorGrid
	WriteVectorGrid (const Ref< KeyVal > &)
	The KeyVal constructor. More...

	WriteVectorGrid (const Ref< sc::Grid > &grid, std::string gridformat, std::string gridfile)

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	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.

void	calculate_values (const std::vector< SCVector3 > &Points, std::vector< double > &Values)
	Returns the value of the vector function at the given coordinate.

std::size_t	ndim () const
	number of dimensions of the vector

const DimensionMap &	dimension_map () const
	dimension map More...

void	initialize ()
	Prepares some pre-calculated 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_

OrbitalMap	omap_

Ref< OrbitalSpace >	orbs_

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)

Detailed Description

The WriteOrbitals class writes orbitals at user defined grid points to the standard output or to a separate file.

Constructor & Destructor Documentation

◆ WriteOrbitals() [1/2]

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

The KeyVal constructor accepts keywords of WriteVectorGrid and the following additional keywords.

obwfn

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

first

The index of the first orbital to be plotted. MOs are indexed according to their energy, hence first=1 refers to the lowest-energy orbital. The default value is 1.

last

The index of the last orbital to be plotted. By default the highest energy orbital is selected. MOs are indexed according to their energy, hence last=<# of orbitals> refers to the highest-energy orbital.

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

◆ WriteOrbitals() [2/2]

sc::WriteOrbitals::WriteOrbitals	(	const Ref< OrbitalSpace > &	orbs,
		const std::vector< int > &	labels,
		const Ref< sc::Grid > &	grig,
		std::string	gridformat,
		std::string	gridfile
	)

Evaluates orbitals orbs on grid and writes them to gridfile in format gridformat.

Parameters

orbs	the OrbitalSpace object that specifies the AO coefficients of the orbitals
labels	vector of int's that maps orbitals in `orbs` to their "absolute" index; if empty, assume that `orbs` contains all orbitals (i.e. first orbital = 1, second = 2).
grid	Grid object
gridformat	output format for the grid data, the only supported value is "gaussian_cube"
gridfile	the file name to which the data will be written

Member Function Documentation

◆ dimension_map()

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

inlineprotectedvirtual

dimension map

See also: DimensionMap

Implements sc::WriteVectorGrid.

◆ label()

void sc::WriteOrbitals::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.

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

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

Public Member Functions

Protected Member Functions