| sc::PointInputData(3) | MPQC | sc::PointInputData(3) |
sc::PointInputData - Contains data needed at each point by a DenFunctional.
#include <functional.h>
struct SpinData
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 }
void compute_derived (int spin_polarized, int
need_gradient, int need_hessian)
PointInputData (const SCVector3 &r_)
SpinData a
SpinData b
double gamma_ab
const SCVector3 & r
Contains data needed at each point by a DenFunctional.
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| Fri Dec 2 2022 | Version 2.3.1 |