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

Fixed format in context definition for electrons. #17

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-06-22 21:05:18 +05:30
parent 1bbded3153
commit 2ef767faaf
1 changed files with 23 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

46
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