MPQC
2.3.1
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Contains data needed at each point by a DenFunctional. More...
#include <functional.h>
Classes | |
struct | SpinData |
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 |
Contains data needed at each point by a DenFunctional.