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Improved doc. #17

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vijay gopal chilkuri 2021-06-01 13:45:09 +05:30
parent e802e8d8f2
commit 45670c83d6
1 changed files with 8 additions and 2 deletions
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org/qmckl_electron.org
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@ -1256,7 +1256,7 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
** Electron-electron rescaled distance gradients and laplacian with respect to electron coords
The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
needs to be perturbed with respect to the electorn and nuclear coordinates.
needs to be perturbed with respect to the electorn coordinates.
This data is stored in the ~ee_distance_rescaled_deriv_e~ tensor. The
The first three elements of this three index tensor ~[4][num][num]~ gives the
derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
@ -2025,9 +2025,15 @@ assert (rc == QMCKL_SUCCESS);
#+end_src
** Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords
The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
needs to be perturbed with respect to the nuclear coordinates.
This data is stored in the ~en_distance_rescaled_deriv_e~ tensor. The
The first three elements of this three index tensor ~[4][num][num]~ gives the
derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes