|
Public Types |
enum | { X = BatchElectronDensity::X,
Y = BatchElectronDensity::Y,
Z = BatchElectronDensity::Z
} |
enum | {
XX = BatchElectronDensity::XX,
YX = BatchElectronDensity::YX,
YY = BatchElectronDensity::YY,
ZX = BatchElectronDensity::ZX,
ZY = BatchElectronDensity::ZY,
ZZ = BatchElectronDensity::ZZ
} |
Public Member Functions |
void | compute_derived (int spin_polarized, int need_gradient, int need_hessian) |
| PointInputData (const SCVector3 &r_) |
Public Attributes |
SpinData | a |
SpinData | b |
double | gamma_ab |
const SCVector3 & | r |
Classes |
struct | SpinData |