diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c46fe63..a177d91 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2442,6 +2442,74 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num end function qmckl_compute_factor_en_f #+end_src + + + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_factor_en ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const int64_t aord_num, + const double* aord_vector, + const double* en_distance_rescaled, + double* const factor_en ) { + + + int ipar; + double x, x1, spin_fact, power_ser; + + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (nucl_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + if (aord_num <= 0) { + return QMCKL_INVALID_ARG_7; + } + + + for (int nw = 0; nw < walk_num; ++nw ) { + // init array + factor_en[nw] = 0.0; + for (int a = 0; a < nucl_num; ++a ) { + for (int i = 0; i < elec_num; ++i ) { + // x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; + x = en_distance_rescaled[i * (walk_num * nucl_num) + a * (walk_num) + nw]; + x1 = x; + power_ser = 0.0; + + for (int p = 2; p < aord_num+1; ++p) { + x = x * x1; + power_ser = power_ser + aord_vector[(p+1)-1 + (type_nucl_vector[a]-1) * aord_num] * x; + } + + factor_en[nw] = factor_en[nw] + aord_vector[0 + (type_nucl_vector[a]-1)*aord_num] * x1 / \ + (1.0 + aord_vector[1 + (type_nucl_vector[a]-1) * aord_num] * x1) + \ + power_ser; + + } + } + } + + return QMCKL_SUCCESS; +} + #+end_src + #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -2461,53 +2529,6 @@ end function qmckl_compute_factor_en_f #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_en_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_factor_en & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - factor_en) & - 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 :: walk_num - 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 :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) - integer (c_int64_t) , intent(in) , value :: aord_num - real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) - real (c_double ) , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num) - real (c_double ) , intent(out) :: factor_en(walk_num) - - integer(c_int32_t), external :: qmckl_compute_factor_en_f - info = qmckl_compute_factor_en_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - factor_en) - - end function qmckl_compute_factor_en - #+end_src - *** Test #+begin_src python :results output :exports none :noweb yes import numpy as np