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Improved doc. #17
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@ -1256,7 +1256,7 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
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** Electron-electron rescaled distance gradients and laplacian with respect to electron coords
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The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
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needs to be perturbed with respect to the electorn and nuclear coordinates.
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needs to be perturbed with respect to the electorn coordinates.
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This data is stored in the ~ee_distance_rescaled_deriv_e~ tensor. The
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The first three elements of this three index tensor ~[4][num][num]~ gives the
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derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
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@ -2025,9 +2025,15 @@ assert (rc == QMCKL_SUCCESS);
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#+end_src
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** Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords
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The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
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needs to be perturbed with respect to the nuclear coordinates.
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This data is stored in the ~en_distance_rescaled_deriv_e~ tensor. The
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The first three elements of this three index tensor ~[4][num][num]~ gives the
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derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
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gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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