TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2025-01-08 20:33:40 +01:00
Code Issues Projects Releases Wiki Activity

Added doc for en distances. #17

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-06-22 18:28:42 +05:30
parent fc8cb4a5a8
commit 1bbded3153
1 changed files with 10 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
org/qmckl_electron.org
View File

@ -1758,6 +1758,15 @@ assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);
** Electron-nucleus rescaled distances
~en_distance_rescaled~ stores the matrix of the rescaled distances between
electrons and nucleii.
\[
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
\]
where \(C_{ij}\) is the matrix of electron-nucleus distances.
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
@ -2047,7 +2056,7 @@ assert(fabs(en_distance_rescaled[1][0][1] - 0.9584331688679852) < 1.e-12);
gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e);
#+end_src