TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-18 08:53:47 +02:00
Code Issues Projects Releases Wiki Activity

Fixed format in context definition for electrons. #20

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-06-22 21:03:39 +05:30
parent 440ac2b752
commit 4d7e334da7
1 changed files with 24 additions and 24 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

48
org/qmckl_electron.org
View File

@ -63,29 +63,29 @@ int main() {
The following data stored in the context:
| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
| ~num~ | int64_t | Total number of electrons |
| ~up_num~ | int64_t | Number of up-spin electrons |
| ~down_num~ | int64_t | Number of down-spin electrons |
| ~walk_num~ | int64_t | Number of walkers |
| ~rescale_factor_kappa_ee~ | double | The distance scaling factor |
| ~rescale_factor_kappa_en~ | double | The distance scaling factor |
| ~provided~ | bool | If true, ~electron~ is valid |
| ~coord_new~ | double[walk_num][3][num] | New set of electron coordinates |
| ~coord_old~ | double[walk_num][3][num] | Old set of electron coordinates |
| ~coord_new_date~ | uint64_t | Last modification date of the coordinates |
| ~ee_distance~ | double[walk_num][num][num] | Electron-electron distances |
| ~ee_distance_date~ | uint64_t | Last modification date of the electron-electron distances |
| ~en_distance~ | double[walk_num][nucl_num][num] | Electron-nucleus distances |
| ~en_distance_date~ | uint64_t | Last modification date of the electron-electron distances |
| ~ee_distance_rescaled~ | double[walk_num][num][num] | Electron-electron rescaled distances |
| ~ee_distance_rescaled_date~ | uint64_t | Last modification date of the electron-electron distances |
| ~ee_distance_rescaled_deriv_e~ | double[walk_num][4][num][num] | Electron-electron rescaled distances derivatives |
| ~ee_distance_rescaled_deriv_e_date~ | uint64_t | Last modification date of the electron-electron distance derivatives |
| ~en_distance_rescaled~ | double[walk_num][nucl_num][num] | Electron-nucleus distances |
| ~en_distance_rescaled_date~ | uint64_t | Last modification date of the electron-electron distances |
| ~en_distance_rescaled_deriv_e~ | double[walk_num][4][num][num] | Electron-electron rescaled distances derivatives |
| ~en_distance_rescaled_deriv_e_date~ | uint64_t | Last modification date of the electron-electron distance derivatives |
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
| ~num~ | ~int64_t~ | Total number of electrons |
| ~up_num~ | ~int64_t~ | Number of up-spin electrons |
| ~down_num~ | ~int64_t~ | Number of down-spin electrons |
| ~walk_num~ | ~int64_t~ | Number of walkers |
| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
| ~provided~ | ~bool~ | If true, ~electron~ is valid |
| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances |
| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
** Data structure
@ -2056,7 +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