diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 4f22db2..1b34cfa 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -71,15 +71,30 @@ int main() { The following data stored in the context: #+NAME: qmckl_jastrow_args - | ~uninitialized~ | ~int32_t~ | in | Keeps bit set for uninitialized data | - | ~aord_num~ | ~int64_t~ | in | The number of a coeffecients | - | ~bord_num~ | ~int64_t~ | in | The number of b coeffecients | - | ~cord_num~ | ~int64_t~ | in | The number of c coeffecients | - | ~type_nuc_num~ | ~uint64_t~ | in | Number of Nucleii types | - | ~dim_cord_vec~ | ~uint64_t~ | in | Number of unique C coefficients | - | ~aord_vector~ | ~double[aord_num + 1][type_nuc_num]~ | in | Order of a polynomial coefficients | - | ~bord_vector~ | ~double[bord_num + 1]~ | in | Order of b polynomial coefficients | - | ~cord_vector~ | ~double[cord_num][type_nuc_num]~ | in | Order of c polynomial coefficients | + |------------+-------------------------------------------+-----+-------------------------------------------------------------------| + | ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data | + | ~int64_t~ | ~aord_num~ | in | The number of a coeffecients | + | ~int64_t~ | ~bord_num~ | in | The number of b coeffecients | + | ~int64_t~ | ~cord_num~ | in | The number of c coeffecients | + | ~uint64_t~ | ~type_nuc_num~ | in | Number of Nucleii types | + | ~uint64_t~ | ~dim_cord_vec~ | in | Number of unique C coefficients | + | ~double~ | ~aord_vector[aord_num + 1][type_nuc_num]~ | in | Order of a polynomial coefficients | + | ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients | + | ~double~ | ~cord_vector[cord_num][type_nuc_num]~ | in | Order of c polynomial coefficients | + | ~double~ | ~factor_ee~ | out | Jastrow factor: electron-electron part | + | ~double~ | ~factor_en~ | out | Jastrow factor: electron-nucleus part | + | ~double~ | ~factor_een~ | out | Jastrow factor: electron-electron-nucleus part | + | ~double~ | ~factor_ee_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~double~ | ~factor_en_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~double~ | ~factor_een_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + + computed data: + + |-------------------+--------------------------------------------+---------------------------------| + | ~coord_vect_full~ | ~[dim_cord_vec]~ | vector of non-zero coefficients | + | ~tmp_c~ | ~[elec_num][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients | + | ~dtmp_c~ | ~[elec_num][4][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients | + ** Data structure @@ -88,15 +103,21 @@ int main() { #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_jastrow ( - const uninitialized int32_t, - const aord_num int64_t, - const bord_num int64_t, - const cord_num int64_t, - const type_nuc_num uint64_t, - const dim_cord_vec uint64_t, - const aord_vector* double, - const bord_vector* double, - const cord_vector* double ); + const int32_t uninitialized, + const int64_t aord_num, + const int64_t bord_num, + const int64_t cord_num, + const uint64_t type_nuc_num, + const uint64_t dim_cord_vec, + const double* aord_vector, + const double* bord_vector, + const double* cord_vector, + double* const factor_ee, + double* const factor_en, + double* const factor_een, + double* const factor_ee_deriv_e, + double* const factor_en_deriv_e, + double* const factor_een_deriv_e ); #+end_src