ergo
Molecule Member List

This is the complete list of members for Molecule, including all inherited members.

addAtom(ergo_real c, ergo_real x, ergo_real y, ergo_real z)Moleculeinline
atomsMolecule
getExtremeInternuclearDistances(ergo_real &minDist, ergo_real &maxDist) const Molecule
getNuclearElectricFieldEnergy(const Vector3D &electricField) const Molecule
getNuclearRepulsionEnergy() const Molecule
getNumberOfElectrons() const Molecule
MAX_NO_OF_ATOMSMoleculestatic
Molecule()Moleculeinline
netChargeMolecule
noOfAtomsMolecule
setFromMoleculeFile(const char *fileName, int netCharge, char **basissetFile)Molecule