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Added jastrow context. #22

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vijay gopal chilkuri 2021-06-23 17:27:01 +05:30
parent 25b30382dc
commit 5461d75161
1 changed files with 39 additions and 18 deletions
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org/qmckl_jastrow.org
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@ -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