sc::ElectronDensity

NAME

sc::ElectronDensity - This is a Volume that computer the electron density.

SYNOPSIS

#include <density.h>

Inherits sc::Volume.

Public Member Functions

ElectronDensity (const Ref< KeyVal > &)
ElectronDensity (const Ref< Wavefunction > &)
virtual void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2)

Protected Member Functions

virtual void compute ()
Recompute at least the results that have compute true and are not already computed.

Protected Attributes

Ref< Wavefunction > wfn_

Additional Inherited Members

Detailed Description

This is a Volume that computer the electron density.

It can be used to generate isodensity surfaces.

Member Function Documentation

virtual void sc::ElectronDensity::boundingbox (double valuemin, doublevaluemax, SCVector3 & p1, SCVector3 & p2) [virtual]

Implements sc::Volume.

virtual void sc::ElectronDensity::compute () [protected], [virtual]

Recompute at least the results that have compute true and are not already computed. This should only be called by Result’s members.

Implements sc::Volume.

Author

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