diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index b41ac14..80071de 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -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