GaussianSetConcurrent Class Reference

The GaussianSetConcurrent class uses GaussianSetTools to calculate values of electronic structure properties from quantum output read in. More...

#include <gaussiansetconcurrent.h>

Inheritance diagram for GaussianSetConcurrent:

Signals
void	finished ()

Public Member Functions
	GaussianSetConcurrent (QObject *p=nullptr)
void	setMolecule (Core::Molecule *mol)
bool	calculateMolecularOrbital (Core::Cube *cube, unsigned int state, bool beta=false)
bool	calculateElectronDensity (Core::Cube *cube)
bool	calculateSpinDensity (Core::Cube *cube)
QFutureWatcher< void > &	watcher ()

Static Public Member Functions
static void	cancelAllCalculations ()

Detailed Description

Author

Marcus D. Hanwell

Member Function Documentation

cancelAllCalculations()

void cancelAllCalculations ( )

static

Cancel every running calculation and wait for the worker threads to stop.

A running calculation reads the molecule's basis set and writes into the cube it was handed, so anything about to delete either has to stop the work first. The calculation may belong to a different part of the application than the code doing the deleting, which is why this reaches every instance rather than just one.

finished

void finished ( )

signal

Emitted when the calculation is complete.

---

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

• gaussiansetconcurrent.h