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Added electron and nucleus potential. #41
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v1j4y
parent
2959281a10
commit
88178c5efa
@ -63,29 +63,36 @@ int main() {
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The following data stored in the context:
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| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
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| ~num~ | ~int64_t~ | Total number of electrons |
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| ~up_num~ | ~int64_t~ | Number of up-spin electrons |
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| ~down_num~ | ~int64_t~ | Number of down-spin electrons |
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| ~walk_num~ | ~int64_t~ | Number of walkers |
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| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
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| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
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| ~provided~ | ~bool~ | If true, ~electron~ is valid |
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| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
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| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
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| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
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| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
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| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances |
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| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
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| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
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| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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|-------------------------------------+--------------------------------------+----------------------------------------------------------------------|
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| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
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| ~num~ | ~int64_t~ | Total number of electrons |
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| ~up_num~ | ~int64_t~ | Number of up-spin electrons |
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| ~down_num~ | ~int64_t~ | Number of down-spin electrons |
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| ~walk_num~ | ~int64_t~ | Number of walkers |
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| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
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| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
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| ~provided~ | ~bool~ | If true, ~electron~ is valid |
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| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
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| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
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| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
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Computed data:
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|-------------------------------------+--------------------------------------+----------------------------------------------------------------------|
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| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
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| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances |
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| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
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| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~ee_pot~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
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| ~ee_pot_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
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| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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** Data structure
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@ -100,6 +107,7 @@ typedef struct qmckl_electron_struct {
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int64_t coord_new_date;
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int64_t ee_distance_date;
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int64_t en_distance_date;
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int64_t ee_pot_date;
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int64_t ee_distance_rescaled_date;
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int64_t ee_distance_rescaled_deriv_e_date;
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int64_t en_distance_rescaled_date;
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@ -108,6 +116,7 @@ typedef struct qmckl_electron_struct {
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double* coord_old;
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double* ee_distance;
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double* en_distance;
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double* ee_pot;
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double* ee_distance_rescaled;
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double* ee_distance_rescaled_deriv_e;
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double* en_distance_rescaled;
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@ -1378,7 +1387,7 @@ qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context co
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context);
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#+end_src
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@ -1565,6 +1574,194 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
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#+end_src
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** Electron-electron potential
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~ee_pot~ calculates the ~ee~ potential energy.
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\[
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\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j>i}^{N_e}\frac{1}{r_{ij}}
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\]
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where \(\mathcal{V}_{ee}\) is the ~ee~ potential and \[r_{ij}\] the ~ee~
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distance.
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_pot);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_pot)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_ee_potential(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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size_t sze = ctx->electron.walk_num * sizeof(double);
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memcpy(ee_pot, ctx->electron.ee_pot, sze);
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
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/* Compute if necessary */
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if (ctx->electron.coord_new_date > ctx->electron.ee_pot_date) {
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/* Allocate array */
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if (ctx->electron.ee_pot == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->electron.walk_num * sizeof(double);
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double* ee_pot = (double*) qmckl_malloc(context, mem_info);
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if (ee_pot == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_ee_potential",
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NULL);
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}
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ctx->electron.ee_pot = ee_pot;
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}
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qmckl_exit_code rc =
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qmckl_compute_ee_potential(context,
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ctx->electron.num,
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ctx->electron.walk_num,
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ctx->electron.ee_distance,
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ctx->electron.ee_pot);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->electron.ee_pot_date = ctx->date;
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Compute
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:PROPERTIES:
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:Name: qmckl_compute_ee_potential
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_ee_potential_args
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| qmckl_context | context | in | Global state |
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| int64_t | elec_num | in | Number of electrons |
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| int64_t | walk_num | in | Number of walkers |
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| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron rescaled distances |
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| double | ee_pot[walk_num] | out | Electron-electron potential |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
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ee_distance, ee_pot) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: elec_num
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
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double precision , intent(out) :: ee_pot(walk_num)
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integer*8 :: nw, i, j
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (elec_num <= 0) then
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info = QMCKL_INVALID_ARG_2
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return
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endif
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if (walk_num <= 0) then
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info = QMCKL_INVALID_ARG_3
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return
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endif
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ee_pot = 0.0d0
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do nw=1,walk_num
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do j=1,elec_num
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do i=1,j-1
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ee_pot(nw) = ee_pot(nw) + 1.0d0/(ee_distance(i,j,nw))
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end do
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end do
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end do
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end function qmckl_compute_ee_potential_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_ee_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_ee_potential (
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const qmckl_context context,
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const int64_t elec_num,
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const int64_t walk_num,
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const double* ee_distance,
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double* const ee_pot );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ee_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_ee_potential &
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(context, elec_num, walk_num, ee_distance, ee_pot) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer (c_int64_t) , intent(in) , value :: walk_num
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real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
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real (c_double ) , intent(out) :: ee_pot(walk_num)
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integer(c_int32_t), external :: qmckl_compute_ee_potential_f
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info = qmckl_compute_ee_potential_f &
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(context, elec_num, walk_num, ee_distance, ee_pot)
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end function qmckl_compute_ee_potential
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#+end_src
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*** Test
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** Electron-nucleus distances
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*** Get
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@ -62,18 +62,26 @@ int main() {
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The following data stored in the context:
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| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
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| ~num~ | int64_t | Total number of nuclei |
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| ~provided~ | bool | If true, ~nucleus~ is valid |
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| ~charge~ | double[num] | Nuclear charges |
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| ~coord~ | double[3][num] | Nuclear coordinates, in transposed format |
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| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
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| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
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| ~nn_distance_rescaled~ | double[num][num] | Nucleus-nucleus rescaled distances |
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| ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed |
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| ~repulsion~ | double | Nuclear repulsion energy |
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| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
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| ~rescale_factor_kappa~ | double | The distance scaling factor |
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|------------------------+----------------+-------------------------------------------|
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| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
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| ~num~ | int64_t | Total number of nuclei |
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| ~provided~ | bool | If true, ~nucleus~ is valid |
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| ~charge~ | double[num] | Nuclear charges |
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| ~coord~ | double[3][num] | Nuclear coordinates, in transposed format |
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| ~coord_date~ | int64_t | Nuclear coordinates, date if modified |
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| ~rescale_factor_kappa~ | double | The distance scaling factor |
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Computed data:
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|-----------------------------+------------------+--------------------------------------------------------------|
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| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
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| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
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| ~nn_distance_rescaled~ | double[num][num] | Nucleus-nucleus rescaled distances |
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| ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed |
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| ~repulsion~ | double | Nuclear repulsion energy |
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| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
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| ~en_pot~ | double | Electron-nucleus potential energy |
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| ~en_pot_date~ | int64_t | Date when the electron-nucleus potential energy was computed |
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** Data structure
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@ -83,6 +91,7 @@ typedef struct qmckl_nucleus_struct {
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int64_t repulsion_date;
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int64_t nn_distance_date;
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int64_t nn_distance_rescaled_date;
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int64_t coord_date;
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double* coord;
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double* charge;
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double* nn_distance;
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@ -91,6 +100,8 @@ typedef struct qmckl_nucleus_struct {
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double rescale_factor_kappa;
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int32_t uninitialized;
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bool provided;
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int64_t en_pot_date;
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double* en_pot;
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} qmckl_nucleus_struct;
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#+end_src
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@ -125,8 +136,6 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
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}
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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@ -785,7 +794,6 @@ assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
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#+end_src
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** Nucleus-nucleus rescaled distances
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*** Get
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@ -1132,6 +1140,205 @@ assert(rep - 318.2309879436158 < 1.e-10);
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#+end_src
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** Electron-nucleus potential
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~en_potential~ stores the ~en~ potential energy
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\[
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\mathcal{V}_{en} = \sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
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\]
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where \(\mathcal{V}_{en}\) is the ~en~ potential, \[r_{iA}\] the ~en~
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distance and \[Z_A\] is the nuclear charge.
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_pot);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_pot)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_en_potential(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
memcpy(en_pot, ctx->nucleus.en_pot, sze);
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Provide :noexport:
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_en_potential(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
|
||||
{
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
|
||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->nucleus.coord_date > ctx->nucleus.en_pot_date) {
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->nucleus.en_pot == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->electron.walk_num * sizeof(double);
|
||||
double* en_pot = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (en_pot == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_en_potential",
|
||||
NULL);
|
||||
}
|
||||
ctx->nucleus.en_pot = en_pot;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_en_potential(context,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->nucleus.charge,
|
||||
ctx->electron.en_distance,
|
||||
ctx->nucleus.en_pot);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->nucleus.en_pot_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Compute
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_en_potential
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_en_potential_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | elec_num | in | Number of electrons |
|
||||
| int64_t | nucl_num | in | Number of nucleii |
|
||||
| int64_t | walk_num | in | Number of walkers |
|
||||
| double | charge[nucl_num] | in | charge of nucleus |
|
||||
| double | en_distance[walk_num][nucl_num][elec_num] | in | Electron-electron rescaled distances |
|
||||
| double | en_pot[walk_num] | out | Electron-electron potential |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, &
|
||||
charge, en_distance, en_pot) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: charge(nucl_num)
|
||||
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
double precision , intent(out) :: en_pot(walk_num)
|
||||
|
||||
integer*8 :: nw, i, j
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (elec_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
en_pot = 0.0d0
|
||||
do nw=1,walk_num
|
||||
do j=1,nucl_num
|
||||
do i=1,elec_num
|
||||
en_pot(nw) = en_pot(nw) + charge(j)/(en_distance(i,j,nw))
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_en_potential_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_en_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_en_potential (
|
||||
const qmckl_context context,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* charge,
|
||||
const double* en_distance,
|
||||
double* const en_pot );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_en_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_en_potential &
|
||||
(context, elec_num, nucl_num, walk_num, charge, en_distance, en_pot) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: charge(nucl_num)
|
||||
real (c_double ) , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
real (c_double ) , intent(out) :: en_pot(walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_en_potential_f
|
||||
info = qmckl_compute_en_potential_f &
|
||||
(context, elec_num, nucl_num, walk_num, charge, en_distance, en_pot)
|
||||
|
||||
end function qmckl_compute_en_potential
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user