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Added function to compute asymmetric factor. #22
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vijay gopal chilkuri
parent
7bac20bfae
commit
32c0e7c723
@ -81,20 +81,25 @@ int main() {
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| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients |
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| ~double~ | ~cord_vector[cord_num][type_nuc_num]~ | in | Order of c polynomial coefficients |
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| ~double~ | ~factor_ee~ | out | Jastrow factor: electron-electron part |
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| ~double~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part |
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| ~double~ | ~factor_en~ | out | Jastrow factor: electron-nucleus part |
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| ~double~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part |
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| ~double~ | ~factor_een~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~double~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~double~ | ~factor_ee_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~double~ | ~factor_en_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~double~ | ~factor_een_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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computed data:
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|-------------------+--------------------------------------------+-------------------------------------------------|
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| ~uint64_t~ | ~dim_cord_vec~ | Number of unique C coefficients |
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| ~coord_vect_full~ | ~[dim_cord_vec][nuc_num]~ | vector of non-zero coefficients |
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| ~lkpm_of_cindex~ | ~[4][dim_cord_vec]~ | Transform l,k,p, and m into consecutive indices |
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| ~tmp_c~ | ~[elec_num][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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| ~dtmp_c~ | ~[elec_num][4][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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|-----------+--------------------------------------------------+-------------------------------------------------|
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| ~int64_t~ | ~dim_cord_vec~ | Number of unique C coefficients |
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| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
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| ~int64_t~ | ~asymp_jasb_date~ | Asymptotic component |
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| ~double~ | ~coord_vect_full[dim_cord_vec][nuc_num]~ | vector of non-zero coefficients |
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| ~int64_t~ | ~lkpm_of_cindex[4][dim_cord_vec]~ | Transform l,k,p, and m into consecutive indices |
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| ~double~ | ~tmp_c[elec_num][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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| ~double~ | ~dtmp_c[elec_num][4][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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For H2O we have the following data:
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@ -143,8 +148,6 @@ lkpm_of_cindex =
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5, 2 ]
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#+END_EXAMPLE
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** Data structure
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#+begin_src c :comments org :tangle (eval h_private_type)
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@ -154,9 +157,16 @@ typedef struct qmckl_jastrow_struct{
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int64_t bord_num;
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int64_t cord_num;
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int64_t type_nuc_num;
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int64_t asymp_jasb_date;
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int64_t tmp_c_date;
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int64_t dtmp_c_date;
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int64_t factor_ee_date;
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int64_t factor_en_date;
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int64_t factor_een_date;
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double * aord_vector;
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double * bord_vector;
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double * cord_vector;
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double * asymp_jasb;
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double * factor_ee;
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double * factor_en;
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double * factor_een;
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@ -202,7 +212,6 @@ qmckl_exit_code qmckl_init_jastrow(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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@ -718,12 +727,243 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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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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int64_t nucl_num = 0;
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/* ----------------------------------- */
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/* Check for the necessary information */
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/* ----------------------------------- */
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/* Check for the electron data
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1. elec_num
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2. ee_distances_rescaled
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*/
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if (!(ctx->electron.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_electron",
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NULL);
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}
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/* Check for the nucleus data
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1. nuc_num
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2. en_distances_rescaled
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*/
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if (!(ctx->nucleus.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_nucleus",
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NULL);
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}
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qmckl_exit_code rc = QMCKL_FAILURE;
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/* ----------------------------------- */
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/* Start calculation of data */
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/* ----------------------------------- */
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}
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#+end_src
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* Computation
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The computed data is stored in the context so that it can be reused
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by different kernels. To ensure that the data is valid, for each
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computed data the date of the context is stored when it is computed.
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To know if some data needs to be recomputed, we check if the date of
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the dependencies are more recent than the date of the data to
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compute. If it is the case, then the data is recomputed and the
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current date is stored.
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** Asymptotic component for \(J_{ee}\)
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Calculate the asymptotic component ~asymp_jasb~ to be substracted from the final
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electron-electron jastrow factor \(f_{ee}\). The asymptotic componenet is calculated
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via the ~bord_vector~ and the electron-electron rescale factor ~rescale_factor_kappa~.
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\[
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J_{asymp} = \frac{b_1 \kappa^-1}{1 + b_2 \kappa^-1}
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\]
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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_jastrow_asymp_jasb(qmckl_context context, double* const asymp_jasb);
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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_jastrow_asymp_jasb(qmckl_context context, double* const asymp_jasb)
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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_asymp_jasb(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 = 2;
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memcpy(asymp_jasb, ctx->jastrow.asymp_jasb, sze * sizeof(double));
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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_asymp_jasb(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_asymp_jasb(qmckl_context context)
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{
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qmckl_exit_code rc;
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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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/* Check if ee kappa is provided */
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double rescale_factor_kappa_ee;
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rc = qmckl_get_electron_rescale_factor_ee(context, &rescale_factor_kappa_ee);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.asymp_jasb_date) {
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/* Allocate array */
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if (ctx->jastrow.asymp_jasb == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = 2 * sizeof(double);
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double* asymp_jasb = (double*) qmckl_malloc(context, mem_info);
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if (asymp_jasb == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_asymp_jasb",
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NULL);
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}
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ctx->jastrow.asymp_jasb = asymp_jasb;
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}
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qmckl_exit_code rc =
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qmckl_compute_asymp_jasb(context,
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ctx->jastrow.bord_num,
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ctx->jastrow.bord_vector,
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rescale_factor_kappa_ee,
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ctx->jastrow.asymp_jasb);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->jastrow.asymp_jasb_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_asymp_jasb
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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_asymp_jasb_args
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| qmckl_context | context | in | Global state |
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| int64_t | bord_num | in | Number of electrons |
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| double | bord_vector[bord_num + 1] | in | Number of walkers |
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| double | rescale_factor_kappa_ee | in | Electron coordinates |
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| double | asymp_jasb[2] | out | Electron-electron distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
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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) :: bord_num
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double precision , intent(in) :: bord_vector(bord_num)
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double precision , intent(in) :: rescale_factor_kappa_ee
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double precision , intent(out) :: asymp_jasb(2)
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integer*8 :: i, p
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double precision :: kappa_inv, x, asym_one
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kappa_inv = 1.0d0 / rescale_factor_kappa_ee
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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 (bord_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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asym_one = bord_vector(1) * kappa_inv / (1.0d0 + bord_vector(2) * kappa_inv)
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asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
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do i = 1, 2
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x = kappa_inv
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do p = 2, bord_num
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x = x * kappa_inv
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asymp_jasb(i) = asymp_jasb(i) + bord_vector(p + 1) * x
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end do
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end do
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end function qmckl_compute_asymp_jasb_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_asymp_jasb (
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const qmckl_context context,
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const int64_t bord_num,
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const double* bord_vector,
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const double rescale_factor_kappa_ee,
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double* const asymp_jasb );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_asymp_jasb_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_asymp_jasb &
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(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
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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 :: bord_num
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real (c_double ) , intent(in) :: bord_vector(bord_num + 1)
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real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee
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real (c_double ) , intent(out) :: asymp_jasb(2)
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integer(c_int32_t), external :: qmckl_compute_asymp_jasb_f
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info = qmckl_compute_asymp_jasb_f &
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(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb)
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end function qmckl_compute_asymp_jasb
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#+end_src
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*** Test
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* End of files :noexport:
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#+begin_src c :tangle (eval h_private_type)
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