diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 017e372..7b5bcee 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1509,11 +1509,11 @@ end function qmckl_compute_asymp_jasb_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_asymp_jasb ( - const qmckl_context context, - const int64_t bord_num, - const double* bord_vector, - const double rescale_factor_kappa_ee, - double* const asymp_jasb ) { + const qmckl_context context, + const int64_t bord_num, + const double* bord_vector, + const double rescale_factor_kappa_ee, + double* const asymp_jasb ) { if (context == QMCKL_NULL_CONTEXT){ return QMCKL_INVALID_CONTEXT; @@ -1545,11 +1545,11 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_asymp_jasb ( - const qmckl_context context, - const int64_t bord_num, - const double* bord_vector, - const double rescale_factor_kappa_ee, - double* const asymp_jasb ); + const qmckl_context context, + const int64_t bord_num, + const double* bord_vector, + const double rescale_factor_kappa_ee, + double* const asymp_jasb ); #+end_src @@ -1827,15 +1827,15 @@ end function qmckl_compute_factor_ee_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_factor_ee ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* asymp_jasb, - double* const factor_ee ) { + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ) { int ipar; // can we use a smaller integer? double x, x1, spin_fact, power_ser; @@ -1896,15 +1896,15 @@ qmckl_exit_code qmckl_compute_factor_ee ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_ee ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* asymp_jasb, - double* const factor_ee ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* asymp_jasb, + double* const factor_ee ); #+end_src @@ -2207,16 +2207,16 @@ end function qmckl_compute_factor_ee_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t up_num, - const int64_t bord_num, - const double* bord_vector, - const double* ee_distance_rescaled, - const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, - double* const factor_ee_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + const double* asymp_jasb, + double* const factor_ee_deriv_e ); #+end_src @@ -2225,17 +2225,17 @@ end function qmckl_compute_factor_ee_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - ee_distance_rescaled_deriv_e, & - asymp_jasb, & - factor_ee_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + up_num, & + bord_num, & + bord_vector, & + ee_distance_rescaled, & + ee_distance_rescaled_deriv_e, & + asymp_jasb, & + factor_ee_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -2253,16 +2253,16 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f info = qmckl_compute_factor_ee_deriv_e_f & - (context, & - walk_num, & - elec_num, & - up_num, & - bord_num, & - bord_vector, & - ee_distance_rescaled, & - ee_distance_rescaled_deriv_e, & - asymp_jasb, & - factor_ee_deriv_e) + (context, & + walk_num, & + elec_num, & + up_num, & + bord_num, & + bord_vector, & + ee_distance_rescaled, & + ee_distance_rescaled_deriv_e, & + asymp_jasb, & + factor_ee_deriv_e) end function qmckl_compute_factor_ee_deriv_e #+end_src @@ -2593,16 +2593,16 @@ end function qmckl_compute_factor_en_f #+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 ) { + 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 ) { double x, x1, power_ser; @@ -2681,16 +2681,16 @@ qmckl_exit_code qmckl_compute_factor_en ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org 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 ); + 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 ); #+end_src @@ -2975,17 +2975,17 @@ end function qmckl_compute_factor_en_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_en_deriv_e ( - 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, - const double* en_distance_rescaled_deriv_e, - double* const factor_en_deriv_e ); + 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, + const double* en_distance_rescaled_deriv_e, + double* const factor_en_deriv_e ); #+end_src @@ -2994,18 +2994,18 @@ end function qmckl_compute_factor_en_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_en_deriv_e & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - en_distance_rescaled_deriv_e, & - factor_en_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + nucl_num, & + type_nucl_num, & + type_nucl_vector, & + aord_num, & + aord_vector, & + en_distance_rescaled, & + en_distance_rescaled_deriv_e, & + factor_en_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3024,17 +3024,17 @@ end function qmckl_compute_factor_en_deriv_e_f integer(c_int32_t), external :: qmckl_compute_factor_en_deriv_e_f info = qmckl_compute_factor_en_deriv_e_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - type_nucl_num, & - type_nucl_vector, & - aord_num, & - aord_vector, & - en_distance_rescaled, & - en_distance_rescaled_deriv_e, & - factor_en_deriv_e) + (context, & + walk_num, & + elec_num, & + nucl_num, & + type_nucl_num, & + type_nucl_vector, & + aord_num, & + aord_vector, & + en_distance_rescaled, & + en_distance_rescaled_deriv_e, & + factor_en_deriv_e) end function qmckl_compute_factor_en_deriv_e #+end_src @@ -3371,13 +3371,13 @@ end function qmckl_compute_een_rescaled_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_een_rescaled_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* ee_distance, - double* const een_rescaled_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* ee_distance, + double* const een_rescaled_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -3385,9 +3385,9 @@ end function qmckl_compute_een_rescaled_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_een_rescaled_e & - (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & ee_distance, een_rescaled_e) & - bind(C) result(info) + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3402,7 +3402,7 @@ end function qmckl_compute_een_rescaled_e_f integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_f info = qmckl_compute_een_rescaled_e_f & - (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) end function qmckl_compute_een_rescaled_e #+end_src @@ -3709,15 +3709,15 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t cord_num, - const double rescale_factor_kappa_ee, - const double* coord_new, - const double* ee_distance, - const double* een_rescaled_e, - double* const een_rescaled_e_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t cord_num, + const double rescale_factor_kappa_ee, + const double* coord_new, + const double* ee_distance, + const double* een_rescaled_e, + double* const een_rescaled_e_deriv_e ); #+end_src @@ -3726,16 +3726,16 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_een_rescaled_e_deriv_e & - (context, & - walk_num, & - elec_num, & - cord_num, & - rescale_factor_kappa_ee, & - coord_new, & - ee_distance, & - een_rescaled_e, & - een_rescaled_e_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + cord_num, & + rescale_factor_kappa_ee, & + coord_new, & + ee_distance, & + een_rescaled_e, & + een_rescaled_e_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -3752,15 +3752,15 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_e_deriv_e_f info = qmckl_compute_factor_een_rescaled_e_deriv_e_f & - (context, & - walk_num, & - elec_num, & - cord_num, & - rescale_factor_kappa_ee, & - coord_new, & - ee_distance, & - een_rescaled_e, & - een_rescaled_e_deriv_e) + (context, & + walk_num, & + elec_num, & + cord_num, & + rescale_factor_kappa_ee, & + coord_new, & + ee_distance, & + een_rescaled_e, & + een_rescaled_e_deriv_e) end function qmckl_compute_factor_een_rescaled_e_deriv_e #+end_src @@ -4064,14 +4064,14 @@ end function qmckl_compute_een_rescaled_n_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_een_rescaled_n ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* en_distance, - double* const een_rescaled_n ) { + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ) { if (context == QMCKL_NULL_CONTEXT) { @@ -4131,14 +4131,14 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_een_rescaled_n ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* en_distance, - double* const een_rescaled_n ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* en_distance, + double* const een_rescaled_n ); #+end_src *** Test @@ -4438,17 +4438,17 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_factor_een_rescaled_n_deriv_e ( - const qmckl_context context, - const int64_t walk_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t cord_num, - const double rescale_factor_kappa_en, - const double* coord_new, - const double* coord, - const double* en_distance, - const double* een_rescaled_n, - double* const een_rescaled_n_deriv_e ); + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t cord_num, + const double rescale_factor_kappa_en, + const double* coord_new, + const double* coord, + const double* en_distance, + const double* een_rescaled_n, + double* const een_rescaled_n_deriv_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -4456,18 +4456,18 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_factor_een_rescaled_n_deriv_e & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - coord_new, & - coord, & - en_distance, & - een_rescaled_n, & - een_rescaled_n_deriv_e) & - bind(C) result(info) + (context, & + walk_num, & + elec_num, & + nucl_num, & + cord_num, & + rescale_factor_kappa_en, & + coord_new, & + coord, & + en_distance, & + een_rescaled_n, & + een_rescaled_n_deriv_e) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -4486,17 +4486,17 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_n_deriv_e_f info = qmckl_compute_factor_een_rescaled_n_deriv_e_f & - (context, & - walk_num, & - elec_num, & - nucl_num, & - cord_num, & - rescale_factor_kappa_en, & - coord_new, & - coord, & - en_distance, & - een_rescaled_n, & - een_rescaled_n_deriv_e) + (context, & + walk_num, & + elec_num, & + nucl_num, & + cord_num, & + rescale_factor_kappa_en, & + coord_new, & + coord, & + en_distance, & + een_rescaled_n, & + een_rescaled_n_deriv_e) end function qmckl_compute_factor_een_rescaled_n_deriv_e #+end_src @@ -4914,7 +4914,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.tmp_c); #endif - break; + break; case OFFLOAD_CUBLAS: #ifdef HAVE_CUBLAS_OFFLOAD rc = @@ -4936,7 +4936,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); #endif - break; + break; default: rc = qmckl_compute_tmp_c(context, ctx->jastrow.cord_num, @@ -4946,7 +4946,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.tmp_c); - break; + break; } ctx->jastrow.tmp_c_date = ctx->date; @@ -5009,7 +5009,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); #endif - break; + break; case OFFLOAD_CUBLAS: #ifdef HAVE_CUBLAS_OFFLOAD rc = qmckl_compute_dtmp_c_acc_offload(context, @@ -5030,7 +5030,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); #endif - break; + break; default: rc = qmckl_compute_dtmp_c(context, ctx->jastrow.cord_num, @@ -5040,7 +5040,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e, ctx->jastrow.een_rescaled_n, ctx->jastrow.dtmp_c); - break; + break; } if (rc != QMCKL_SUCCESS) { @@ -5113,9 +5113,9 @@ end function qmckl_compute_dim_cord_vect_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_dim_cord_vect ( - const qmckl_context context, - const int64_t cord_num, - int64_t* const dim_cord_vect){ + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect){ int lmax; @@ -5153,9 +5153,9 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_dim_cord_vect ( - const qmckl_context context, - const int64_t cord_num, - int64_t* const dim_cord_vect ); + const qmckl_context context, + const int64_t cord_num, + int64_t* const dim_cord_vect ); #+end_src @@ -5229,13 +5229,13 @@ end function qmckl_compute_cord_vect_full_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_cord_vect_full ( - const qmckl_context context, - const int64_t nucl_num, - const int64_t dim_cord_vect, - const int64_t type_nucl_num, - const int64_t* type_nucl_vector, - const double* cord_vector, - double* const cord_vect_full ); + const qmckl_context context, + const int64_t nucl_num, + const int64_t dim_cord_vect, + const int64_t type_nucl_num, + const int64_t* type_nucl_vector, + const double* cord_vector, + double* const cord_vect_full ); #+end_src @@ -5244,8 +5244,8 @@ end function qmckl_compute_cord_vect_full_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_cord_vect_full & - (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & - bind(C) result(info) + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -5260,7 +5260,7 @@ end function qmckl_compute_cord_vect_full_f integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f info = qmckl_compute_cord_vect_full_f & - (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) end function qmckl_compute_cord_vect_full #+end_src @@ -5336,10 +5336,10 @@ end function qmckl_compute_lkpm_combined_index_f #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_lkpm_combined_index ( - const qmckl_context context, - const int64_t cord_num, - const int64_t dim_cord_vect, - int64_t* const lkpm_combined_index ) { + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lkpm_combined_index ) { int kk, lmax, m; @@ -5386,10 +5386,10 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_lkpm_combined_index ( - const qmckl_context context, - const int64_t cord_num, - const int64_t dim_cord_vect, - int64_t* const lkpm_combined_index ); + const qmckl_context context, + const int64_t cord_num, + const int64_t dim_cord_vect, + int64_t* const lkpm_combined_index ); #+end_src @@ -5511,14 +5511,14 @@ end function qmckl_compute_tmp_c_doc #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_tmp_c_hpc ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const tmp_c ) { + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -5662,14 +5662,14 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, #+begin_src c :comments org :tangle (eval c) :noweb yes #ifdef HAVE_OPENACC_OFFLOAD qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( - const qmckl_context context, - const int64_t cord_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, - const double* een_rescaled_e, - const double* een_rescaled_n, - double* const tmp_c ) { + const qmckl_context context, + const int64_t cord_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* een_rescaled_e, + const double* een_rescaled_n, + double* const tmp_c ) { if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -5689,31 +5689,40 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload ( // Compute array access strides: // For tmp_c... - int stride_k_c = elec_num; - int stride_j_c = stride_k_c * nucl_num; - int stride_i_c = stride_j_c * (cord_num+1); - int stride_nw_c = stride_i_c * cord_num; + const int64_t stride_k_c = elec_num; + const int64_t stride_j_c = stride_k_c * nucl_num; + const int64_t stride_i_c = stride_j_c * (cord_num+1); + const int64_t stride_nw_c = stride_i_c * cord_num; // For een_rescaled_e... - int stride_m_e = elec_num; - int stride_i_e = stride_m_e * elec_num; - int stride_nw_e = stride_i_e * (cord_num+1); + const int64_t stride_m_e = elec_num; + const int64_t stride_i_e = stride_m_e * elec_num; + const int64_t stride_nw_e = stride_i_e * (cord_num+1); // For een_rescaled_n... - int stride_k_n = elec_num; - int stride_j_n = stride_k_n * nucl_num; - int stride_nw_n = stride_j_n * (cord_num+1); + const int64_t stride_k_n = elec_num; + const int64_t stride_j_n = stride_k_n * nucl_num; + const int64_t stride_nw_n = stride_j_n * (cord_num+1); - #pragma acc parallel - #pragma acc loop independent gang worker vector collapse(5) - for (int nw=0; nw < walk_num; ++nw) { - for (int i=0; i