diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ff94f28..659f23a 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2058,9 +2058,10 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function 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) & +integer function 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) & result(info) use qmckl implicit none @@ -2068,7 +2069,7 @@ integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num double precision , intent(in) :: bord_vector(bord_num + 1) double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num) - double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) + double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO double precision , intent(in) :: asymp_jasb(2) double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) @@ -2183,7 +2184,7 @@ 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 & +integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & (context, & walk_num, & elec_num, & @@ -2480,9 +2481,10 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) | ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function 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) & +integer function 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) & result(info) use qmckl implicit none @@ -2828,9 +2830,10 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) | ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function 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) & +integer function 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) & result(info) use qmckl implicit none @@ -2910,7 +2913,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii) factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + aord_vector(1, type_nucl_vector(a)) & - * dx(ii) * invden2 & + ,* dx(ii) * invden2 & + power_ser_g(ii) end do @@ -3238,7 +3241,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & +integer function qmckl_compute_een_rescaled_e_f( & + context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & ee_distance, een_rescaled_e) & result(info) use qmckl @@ -3343,7 +3347,8 @@ 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, ee_distance, een_rescaled_e) & + (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & + ee_distance, een_rescaled_e) & bind(C) result(info) use, intrinsic :: iso_c_binding @@ -3574,7 +3579,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) | ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & +integer function 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) & result(info) use qmckl @@ -3951,7 +3957,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & +integer function qmckl_compute_een_rescaled_n_f( & + context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & en_distance, een_rescaled_n) & result(info) use qmckl @@ -4295,9 +4302,10 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) | ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function 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) & +integer function 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) & result(info) use qmckl implicit none @@ -4938,7 +4946,8 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) | ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) & +integer function qmckl_compute_dim_cord_vect_f( & + context, cord_num, dim_cord_vect) & result(info) use qmckl implicit none @@ -5046,7 +5055,8 @@ qmckl_exit_code qmckl_compute_dim_cord_vect ( | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, & +integer function qmckl_compute_cord_vect_full_f( & + context, nucl_num, dim_cord_vect, type_nucl_num, & type_nucl_vector, cord_vector, cord_vect_full) & result(info) use qmckl @@ -5148,8 +5158,8 @@ end function qmckl_compute_cord_vect_full_f | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, & - lkpm_combined_index) & +integer function qmckl_compute_lkpm_combined_index_f( & + context, cord_num, dim_cord_vect, lkpm_combined_index) & result(info) use qmckl implicit none @@ -5281,7 +5291,8 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_tmp_c_doc_f(context, cord_num, elec_num, nucl_num, & +integer function qmckl_compute_tmp_c_doc_f( & + context, cord_num, elec_num, nucl_num, & walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & result(info) use qmckl @@ -5525,7 +5536,8 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_dtmp_c_doc_f(context, cord_num, elec_num, nucl_num, & +integer function qmckl_compute_dtmp_c_doc_f( & + context, cord_num, elec_num, nucl_num, & walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) & result(info) use qmckl @@ -5975,9 +5987,10 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context) | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_naive_f(context, walk_num, elec_num, nucl_num, cord_num,& - dim_cord_vect, cord_vect_full, lkpm_combined_index, & - een_rescaled_e, een_rescaled_n, factor_een) & +integer function qmckl_compute_factor_een_naive_f( & + context, walk_num, elec_num, nucl_num, cord_num,& + dim_cord_vect, cord_vect_full, lkpm_combined_index, & + een_rescaled_e, een_rescaled_n, factor_een) & result(info) use qmckl implicit none @@ -6142,9 +6155,10 @@ end function qmckl_compute_factor_een_naive_f | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, & - dim_cord_vect, cord_vect_full, lkpm_combined_index, & - tmp_c, een_rescaled_n, factor_een) & +integer function qmckl_compute_factor_een_f( & + context, walk_num, elec_num, nucl_num, cord_num, & + dim_cord_vect, cord_vect_full, lkpm_combined_index, & + tmp_c, een_rescaled_n, factor_een) & result(info) use qmckl implicit none @@ -6490,10 +6504,10 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) | ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_deriv_e_naive_f(context, walk_num, elec_num, nucl_num, cord_num, & - dim_cord_vect, cord_vect_full, lkpm_combined_index, & - een_rescaled_e, een_rescaled_n, & - een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)& +integer function qmckl_compute_factor_een_deriv_e_naive_f( & + context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & + cord_vect_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n, & + een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)& result(info) use qmckl implicit none @@ -6689,9 +6703,10 @@ end function qmckl_compute_factor_een_deriv_e_naive_f #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & - cord_vect_full, lkpm_combined_index, & - tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) & +integer function qmckl_compute_factor_een_deriv_e_f( & + context, walk_num, elec_num, nucl_num, & + cord_num, dim_cord_vect, cord_vect_full, lkpm_combined_index, & + tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e)& result(info) use qmckl implicit none