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| | U3X_functor (const NuclearCorrelationFactor *ncf, const size_t iatom, const int axis) |
| |
| double | operator() (const coord_3d &xyz) const |
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| std::vector< coord_3d > | special_points () const |
| | Override this to return list of special points to be refined more deeply.
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| |
| | FunctionFunctorInterface () |
| |
| virtual | ~FunctionFunctorInterface () |
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| virtual coeffT | coeff (const keyT &) const |
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| virtual void | operator() (const Vector< double *, 1 > &xvals, double *fvals, int npts) const |
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| virtual void | operator() (const Vector< double *, 2 > &xvals, double *fvals, int npts) const |
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| virtual void | operator() (const Vector< double *, 3 > &xvals, double *fvals, int npts) const |
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| virtual void | operator() (const Vector< double *, 4 > &xvals, double *fvals, int npts) const |
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| virtual void | operator() (const Vector< double *, 5 > &xvals, double *fvals, int npts) const |
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| virtual void | operator() (const Vector< double *, 6 > &xvals, double *fvals, int npts) const |
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| virtual double | operator() (const Vector< double, NDIM > &x) const=0 |
| | You should implement this to return f(x)
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| |
| virtual bool | provides_coeff () const |
| | does this functor directly provide sum coefficients? or only function values?
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| |
| virtual bool | screened (const Vector< double, NDIM > &c1, const Vector< double, NDIM > &c2) const |
| | Can we screen this function based on the bounding box information?
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| |
| void | set_length_scale (double lo) |
| | adapt the special level to resolve the smallest length scale
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| |
| virtual Level | special_level () |
| | Override this change level refinement for special points (default is 6)
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| |
| virtual bool | supports_vectorized () const |
| | Does the interface support a vectorized operator()?
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| |
| virtual coeffT | values (const keyT &key, const Tensor< double > &tensor) const |
| |
compute the derivative of U3 wrt the displacement of atom A, coord axis
![\[
U_3^{X_A} = -\sum_{B\neq A}\left(\frac{\vec S_A'}{S_A}\right)^X\cdot\left(\frac{\vec S_B'}{S_B}\right)
\]](form_281.png)
with
![\[
\left(\frac{\vec S_A'}{S_A}\right)^X =
\frac{\partial \rho}{\partial X}\left(\frac{S''_A}{S_A}
-\left(\frac{S'_A}{S_A}\right)^2\right)\vec n_{1A}
+ \left(\frac{S'_A}{S_A}\right)\frac{\partial \vec n_{1A}}{\partial X}
\]](form_282.png)
Public Member Functions inherited from madness::FunctionFunctorInterface< double, 3 >![\[
U_3^{X_A} = -\sum_{B\neq A}\left(\frac{\vec S_A'}{S_A}\right)^X\cdot\left(\frac{\vec S_B'}{S_B}\right)
\]](form_281_dark.png)
![\[
\left(\frac{\vec S_A'}{S_A}\right)^X =
\frac{\partial \rho}{\partial X}\left(\frac{S''_A}{S_A}
-\left(\frac{S'_A}{S_A}\right)^2\right)\vec n_{1A}
+ \left(\frac{S'_A}{S_A}\right)\frac{\partial \vec n_{1A}}{\partial X}
\]](form_282_dark.png)
