Avogadro::QtGui::GaussianSetConcurrent

class GaussianSetConcurrent : public QObject

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

Author

Marcus D. Hanwell

Public Functions

explicit GaussianSetConcurrent(QObject *p = nullptr)

~GaussianSetConcurrent() override

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)

inline QFutureWatcher<void> &watcher()

Signals

void finished()

Emitted when the calculation is complete.