Searched refs:ionicEnergyAndGrad (Results 1 – 4 of 4) sorted by relevance
86 double ionicEnergyAndGrad();
296 { e.iInfo.ionicEnergyAndGrad(); //compute forces in lattice coordinates in compute()
197 double IonInfo::ionicEnergyAndGrad() in ionicEnergyAndGrad() function in IonInfo
150 e.iInfo.ionicEnergyAndGrad(); //compute forces in lattice coordinates in setup()