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Merge branch 'add-python-api' of github.com:TREX-CoE/qmckl into add-python-api

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q-posev 2022-05-05 10:04:58 +02:00
commit 3886a2c337
1 changed files with 11 additions and 5 deletions
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org/qmckl_local_energy.org
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@ -1058,11 +1058,11 @@ E_L = KE + PE
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy);
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy, const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const local_energy) {
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const local_energy, const int64_t size_max) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
@ -1086,8 +1086,14 @@ qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const loc
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->electron.walk_num * sizeof(double);
memcpy(local_energy, ctx->local_energy.e_local, sze);
const int64_t sze = ctx->electron.walk_num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_local_energy",
"input array too small");
}
memcpy(local_energy, ctx->local_energy.e_local, sze * sizeof(double));
return QMCKL_SUCCESS;
}
@ -1292,7 +1298,7 @@ end function qmckl_compute_local_energy_f
double local_energy[walk_num];
rc = qmckl_get_local_energy(context, &(local_energy[0]));
rc = qmckl_get_local_energy(context, &(local_energy[0]), walk_num);
assert (rc == QMCKL_SUCCESS);
#+end_src