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completed qmckl_compute_factor_en
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@ -2442,6 +2442,74 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
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end function qmckl_compute_factor_en_f
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_factor_en (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t type_nucl_num,
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const int64_t* type_nucl_vector,
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const int64_t aord_num,
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const double* aord_vector,
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const double* en_distance_rescaled,
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double* const factor_en ) {
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int ipar;
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double x, x1, 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 (nucl_num <= 0) {
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return QMCKL_INVALID_ARG_4;
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}
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if (aord_num <= 0) {
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return QMCKL_INVALID_ARG_7;
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}
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for (int nw = 0; nw < walk_num; ++nw ) {
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// init array
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factor_en[nw] = 0.0;
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for (int a = 0; a < nucl_num; ++a ) {
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for (int i = 0; i < elec_num; ++i ) {
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// x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
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x = en_distance_rescaled[i * (walk_num * nucl_num) + a * (walk_num) + nw];
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x1 = x;
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power_ser = 0.0;
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for (int p = 2; p < aord_num+1; ++p) {
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x = x * x1;
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power_ser = power_ser + aord_vector[(p+1)-1 + (type_nucl_vector[a]-1) * aord_num] * x;
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}
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factor_en[nw] = factor_en[nw] + aord_vector[0 + (type_nucl_vector[a]-1)*aord_num] * x1 / \
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(1.0 + aord_vector[1 + (type_nucl_vector[a]-1) * aord_num] * x1) + \
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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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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -2461,53 +2529,6 @@ end function qmckl_compute_factor_en_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_en_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_en &
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(context, &
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walk_num, &
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elec_num, &
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nucl_num, &
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type_nucl_num, &
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type_nucl_vector, &
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aord_num, &
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aord_vector, &
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en_distance_rescaled, &
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factor_en) &
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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 :: nucl_num
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integer (c_int64_t) , intent(in) , value :: type_nucl_num
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integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
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integer (c_int64_t) , intent(in) , value :: aord_num
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real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
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real (c_double ) , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
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real (c_double ) , intent(out) :: factor_en(walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_en_f
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info = qmckl_compute_factor_en_f &
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(context, &
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walk_num, &
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elec_num, &
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nucl_num, &
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type_nucl_num, &
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type_nucl_vector, &
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aord_num, &
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aord_vector, &
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en_distance_rescaled, &
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factor_en)
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end function qmckl_compute_factor_en
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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