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translation completed; error at accessing ee_distance_rescaled
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@ -1642,7 +1642,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
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end function qmckl_compute_factor_ee_f
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end function qmckl_compute_factor_ee_f
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#+end_src
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#+end_src
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_factor_ee (
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qmckl_exit_code qmckl_compute_factor_ee (
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const qmckl_context context,
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t walk_num,
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@ -1654,7 +1654,55 @@ end function qmckl_compute_factor_ee_f
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const double* asymp_jasb,
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const double* asymp_jasb,
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double* const factor_ee ) {
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double* const factor_ee ) {
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int64_t ipar; // can we use a smaller integer?
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double pow_ser, x, spin_fact, power_ser;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (walk_num <= 0) {
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return QMCKL_INVALID_ARG_2;
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}
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if (elec_num <= 0) {
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return QMCKL_INVALID_ARG_3;
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}
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if (bord_num <= 0) {
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return QMCKL_INVALID_ARG_4;
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}
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for (int nw = 0; nw < walk_num; ++nw) {
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factor_ee[nw] = 0.0; // put init array here.
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for (int j = 0; j < elec_num; ++j ) {
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for (int i = 0; i < j; ++i) {
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x = ee_distance_rescaled[nw][i][j];
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power_ser = 0.0;
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spin_fact = 1.0;
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ipar = 0; // index of asymp_jasb
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for (int p = 1; p < bord_num; ++p) {
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x = x * ee_distance_rescaled[nw][i][j];
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power_ser = power_ser + bord_vector[p + 1] * x;
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}
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if(j <= up_num || i > up_num) {
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spin_fact = 0.5;
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ipar = 1;
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}
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factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \
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ee_distance_rescaled[nw][i][j] / \
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(1.0 + bord_vector[1] * \
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ee_distance_rescaled[nw][i][j]) \
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-asymp_jasb[ipar] + power_ser;
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}
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}
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}
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return QMCKL_SUCCESS;
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}
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}
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#+end_src
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#+end_src
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@ -1677,47 +1725,6 @@ end function qmckl_compute_factor_ee_f
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#+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_factor_ee_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_factor_ee &
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(context, &
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walk_num, &
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elec_num, &
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up_num, &
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bord_num, &
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bord_vector, &
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ee_distance_rescaled, &
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asymp_jasb, &
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factor_ee) &
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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 :: walk_num
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer (c_int64_t) , intent(in) , value :: up_num
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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) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
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real (c_double ) , intent(in) :: asymp_jasb(2)
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real (c_double ) , intent(out) :: factor_ee(walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_ee_f
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info = qmckl_compute_factor_ee_f &
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(context, &
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walk_num, &
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elec_num, &
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up_num, &
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bord_num, &
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bord_vector, &
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ee_distance_rescaled, &
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asymp_jasb, &
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factor_ee)
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end function qmckl_compute_factor_ee
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#+end_src
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*** Test
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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#+begin_src python :results output :exports none :noweb yes
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