sc::WriteElectrostaticPotential Class Reference

The WriteElectrostaticPotential class writes the electrostatic potential at user defined grid points to the standard output or to a separate file. More...

#include <esp.h>

Inheritance diagram for sc::WriteElectrostaticPotential:

[legend]Collaboration diagram for sc::WriteElectrostaticPotential:

[legend]List of all members.

Public Member Functions
	WriteElectrostaticPotential (const Ref< KeyVal > &)
	The KeyVal constructor.
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.
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 Attributes
Ref< Wavefunction >	wfn_
Ref< SymmSCMatrix >	ao_density_
Ref< SymmSCMatrix >	pc_mat_
bool	electronic_
bool	nuclear_

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Detailed Description

The WriteElectrostaticPotential class writes the electrostatic potential at user defined grid points to the standard output or to a separate file.

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Constructor & Destructor Documentation

sc::WriteElectrostaticPotential::WriteElectrostaticPotential

(

const Ref< KeyVal > &

)

The KeyVal constructor.

wfn

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

nuclear

Wether the nuclear terms should be included in the electrostatic potential. The default is yes.

electronic

Wether the electronic terms should be included in the electrostatic potential. The default is yes.

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Member Function Documentation

void sc::WriteElectrostaticPotential::initialize

(

)

[protected, virtual]

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

Implements sc::WriteGrid.

void sc::WriteElectrostaticPotential::label

(

char *

buffer

)

[protected, virtual]

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:

• esp.h

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