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https://github.com/TREX-CoE/qmckl.git
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Simplify Fortran call
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@ -1794,39 +1794,21 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
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| ~rescale_factor_ee~ | ~double~ | in | Electron coordinates |
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| ~rescale_factor_ee~ | ~double~ | in | Electron coordinates |
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| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
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| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
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# #+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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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_jastrow_champ_asymp_jasb_doc &
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(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
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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 :: bord_num
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real (c_double ) , intent(in) :: b_vector(bord_num+1)
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real (c_double ) , intent(in) , value :: rescale_factor_ee
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real (c_double ) , intent(out) :: asymp_jasb(2)
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integer(c_int32_t), external :: qmckl_compute_jastrow_champ_asymp_jasb_doc_f
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info = qmckl_compute_jastrow_champ_asymp_jasb_doc_f &
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(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb)
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end function qmckl_compute_jastrow_champ_asymp_jasb_doc
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#+end_src
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_jastrow_champ_asymp_jasb_doc_f(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
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function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, &
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result(info)
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bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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use qmckl
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use qmckl
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implicit none
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: bord_num
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integer (qmckl_context) , intent(in) , value :: context
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double precision , intent(in) :: b_vector(bord_num + 1)
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integer (c_int64_t) , intent(in) , value :: bord_num
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double precision , intent(in) :: rescale_factor_ee
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real (c_double ) , intent(in) :: b_vector(bord_num+1)
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double precision , intent(out) :: asymp_jasb(2)
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real (c_double ) , intent(in) , value :: rescale_factor_ee
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real (c_double ) , intent(out) :: asymp_jasb(2)
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integer(qmckl_exit_code) :: info
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integer*8 :: i, p
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integer*8 :: i, p
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double precision :: kappa_inv, x, asym_one
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double precision :: kappa_inv, x, asym_one
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@ -1855,7 +1837,7 @@ integer function qmckl_compute_jastrow_champ_asymp_jasb_doc_f(context, bord_num,
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end do
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end do
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end do
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end do
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end function qmckl_compute_jastrow_champ_asymp_jasb_doc_f
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end function qmckl_compute_jastrow_champ_asymp_jasb_doc
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#+end_src
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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@ -2238,17 +2220,25 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
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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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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_jastrow_champ_factor_ee_doc_f(context, walk_num, elec_num, up_num, bord_num, &
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function qmckl_compute_jastrow_champ_factor_ee_doc(context, &
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b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
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walk_num, elec_num, up_num, bord_num, &
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result(info)
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b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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use qmckl
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use qmckl
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implicit none
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
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integer (qmckl_context), intent(in), value :: context
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double precision , intent(in) :: b_vector(bord_num + 1)
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integer (c_int64_t) , intent(in), value :: walk_num
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double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num, walk_num)
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integer (c_int64_t) , intent(in), value :: elec_num
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double precision , intent(in) :: asymp_jasb(2)
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integer (c_int64_t) , intent(in), value :: up_num
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double precision , intent(out) :: factor_ee(walk_num)
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integer (c_int64_t) , intent(in), value :: bord_num
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real (c_double ) , intent(in) :: b_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(qmckl_exit_code) :: info
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integer*8 :: i, j, k, nw
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integer*8 :: i, j, k, nw
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double precision :: x, xk
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double precision :: x, xk
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@ -2298,34 +2288,9 @@ integer function qmckl_compute_jastrow_champ_factor_ee_doc_f(context, walk_num,
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end do
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end do
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end function qmckl_compute_jastrow_champ_factor_ee_doc_f
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end function qmckl_compute_jastrow_champ_factor_ee_doc
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#+end_src
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#+end_src
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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_jastrow_champ_factor_ee_doc &
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(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, 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) :: b_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_jastrow_champ_factor_ee_doc_f
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info = qmckl_compute_jastrow_champ_factor_ee_doc_f &
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(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee)
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end function qmckl_compute_jastrow_champ_factor_ee_doc
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_doc (
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qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_doc (
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const qmckl_context context,
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const qmckl_context context,
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@ -2699,19 +2664,26 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context)
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| ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
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| ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_jastrow_champ_factor_ee_gl_doc_f( &
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function qmckl_compute_jastrow_champ_factor_ee_gl_doc( &
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context, walk_num, elec_num, up_num, bord_num, &
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context, walk_num, elec_num, up_num, bord_num, &
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b_vector, ee_distance_rescaled, ee_distance_rescaled_gl, &
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b_vector, ee_distance_rescaled, ee_distance_rescaled_gl, &
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factor_ee_gl) &
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factor_ee_gl) &
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result(info)
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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use qmckl
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use qmckl
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implicit none
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
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integer (qmckl_context), intent(in), value :: context
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double precision , intent(in) :: b_vector(bord_num + 1)
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integer (c_int64_t) , intent(in) , value :: walk_num
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double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num)
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integer (c_int64_t) , intent(in) , value :: elec_num
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double precision , intent(in) :: ee_distance_rescaled_gl(4,elec_num, elec_num,walk_num) !TODO
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integer (c_int64_t) , intent(in) , value :: up_num
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double precision , intent(out) :: factor_ee_gl(elec_num,4,walk_num)
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integer (c_int64_t) , intent(in) , value :: bord_num
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real (c_double ) , intent(in) :: b_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) :: ee_distance_rescaled_gl(4,elec_num,elec_num,walk_num)
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real (c_double ) , intent(out) :: factor_ee_gl(elec_num,4,walk_num)
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integer(qmckl_exit_code) :: info
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integer*8 :: i, j, k, nw, ii
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integer*8 :: i, j, k, nw, ii
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double precision :: x, x1, kf
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double precision :: x, x1, kf
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@ -2793,7 +2765,7 @@ integer function qmckl_compute_jastrow_champ_factor_ee_gl_doc_f( &
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end do
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end do
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end function qmckl_compute_jastrow_champ_factor_ee_gl_doc_f
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end function qmckl_compute_jastrow_champ_factor_ee_gl_doc
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#+end_src
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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@ -2900,50 +2872,6 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc(
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#+end_src
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_ee_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_ee_gl_doc")
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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_jastrow_champ_factor_ee_gl_doc &
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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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b_vector, &
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ee_distance_rescaled, &
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ee_distance_rescaled_gl, &
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factor_ee_gl) &
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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) :: b_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) :: ee_distance_rescaled_gl(elec_num,elec_num,4,walk_num)
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real (c_double ) , intent(out) :: factor_ee_gl(elec_num,4,walk_num)
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integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_ee_gl_doc_f
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info = qmckl_compute_jastrow_champ_factor_ee_gl_doc_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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b_vector, &
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ee_distance_rescaled, &
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ee_distance_rescaled_gl, &
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factor_ee_gl)
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end function qmckl_compute_jastrow_champ_factor_ee_gl_doc
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc (
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qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc (
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const qmckl_context context,
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const qmckl_context context,
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@ -3264,17 +3192,21 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
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| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
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| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_ee_distance_rescaled_doc_f(context, elec_num, rescale_factor_ee, walk_num, &
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function qmckl_compute_ee_distance_rescaled_doc(context, &
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elec_num, rescale_factor_ee, walk_num, &
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coord, ee_distance_rescaled) &
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coord, ee_distance_rescaled) &
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result(info)
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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use qmckl
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use qmckl
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implicit none
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: elec_num
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integer(qmckl_context), intent(in), value :: context
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double precision , intent(in) :: rescale_factor_ee
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer*8 , intent(in) :: walk_num
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real (c_double ) , intent(in) , value :: rescale_factor_ee
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double precision , intent(in) :: coord(elec_num,walk_num,3)
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integer (c_int64_t) , intent(in) , value :: walk_num
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double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
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real (c_double ) , intent(in) :: coord(elec_num,walk_num,3)
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real (c_double ) , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
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integer(qmckl_exit_code) :: info
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integer*8 :: k
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integer*8 :: k
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@ -3305,7 +3237,7 @@ integer function qmckl_compute_ee_distance_rescaled_doc_f(context, elec_num, res
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endif
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endif
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end do
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end do
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end function qmckl_compute_ee_distance_rescaled_doc_f
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end function qmckl_compute_ee_distance_rescaled_doc
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#+end_src
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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@ -3403,30 +3335,6 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled (
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(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled);
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(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled);
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}
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}
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#+end_src
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ee_distance_rescaled_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ee_distance_rescaled_doc")
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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_ee_distance_rescaled_doc &
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(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance) &
|
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bind(C) result(info)
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|
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use, intrinsic :: iso_c_binding
|
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implicit none
|
|
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|
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integer (c_int64_t) , intent(in) , value :: context
|
|
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integer (c_int64_t) , intent(in) , value :: elec_num
|
|
||||||
real (c_double ) , intent(in) , value :: rescale_factor_ee
|
|
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integer (c_int64_t) , intent(in) , value :: walk_num
|
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real (c_double ) , intent(in) :: coord(elec_num,walk_num,3)
|
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real (c_double ) , intent(out) :: ee_distance(elec_num,elec_num,walk_num)
|
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|
|
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integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_doc_f
|
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info = qmckl_compute_ee_distance_rescaled_doc_f &
|
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(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance)
|
|
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|
|
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end function qmckl_compute_ee_distance_rescaled_doc
|
|
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#+end_src
|
|
||||||
|
|
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**** Test
|
**** Test
|
||||||
|
|
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@ -3597,27 +3505,30 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context)
|
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:END:
|
:END:
|
||||||
|
|
||||||
#+NAME: qmckl_ee_distance_rescaled_gl_args
|
#+NAME: qmckl_ee_distance_rescaled_gl_args
|
||||||
| Variable | Type | In/Out | Description |
|
| Variable | Type | In/Out | Description |
|
||||||
|---------------------+-------------------------------------------+--------+-------------------------------------------------|
|
|---------------------------+-------------------------------------------+--------+-------------------------------------------------|
|
||||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||||
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
|
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
|
||||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||||
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||||
| ~ee_distance_gl~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
|
| ~ee_distance_rescaled_gl~ | ~double[walk_num][elec_num][elec_num][4]~ | out | Electron-electron rescaled distance derivatives |
|
||||||
|
|
||||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||||
integer function qmckl_compute_ee_distance_rescaled_gl_doc_f(context, elec_num, rescale_factor_ee, walk_num, &
|
function qmckl_compute_ee_distance_rescaled_gl_doc(context, &
|
||||||
coord, ee_distance_rescaled_gl) &
|
elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled_gl) &
|
||||||
result(info)
|
bind(C) result(info)
|
||||||
|
use, intrinsic :: iso_c_binding
|
||||||
use qmckl
|
use qmckl
|
||||||
implicit none
|
implicit none
|
||||||
integer(qmckl_context), intent(in) :: context
|
|
||||||
integer*8 , intent(in) :: elec_num
|
integer(qmckl_context), intent(in), value :: context
|
||||||
double precision , intent(in) :: rescale_factor_ee
|
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||||
integer*8 , intent(in) :: walk_num
|
real (c_double ) , intent(in) , value :: rescale_factor_ee
|
||||||
double precision , intent(in) :: coord(elec_num,walk_num,3)
|
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||||
double precision , intent(out) :: ee_distance_rescaled_gl(4,elec_num,elec_num,walk_num)
|
real (c_double ) , intent(in) :: coord(elec_num,walk_num,3)
|
||||||
|
real (c_double ) , intent(out) :: ee_distance_rescaled_gl(4,elec_num,elec_num,walk_num)
|
||||||
|
integer(qmckl_exit_code) :: info
|
||||||
|
|
||||||
integer*8 :: k
|
integer*8 :: k
|
||||||
|
|
||||||
@ -3648,7 +3559,7 @@ integer function qmckl_compute_ee_distance_rescaled_gl_doc_f(context, elec_num,
|
|||||||
endif
|
endif
|
||||||
end do
|
end do
|
||||||
|
|
||||||
end function qmckl_compute_ee_distance_rescaled_gl_doc_f
|
end function qmckl_compute_ee_distance_rescaled_gl_doc
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
|
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
|
||||||
@ -3735,31 +3646,6 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl (
|
|||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+CALL: generate_c_interface(table=qmckl_ee_distance_rescaled_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ee_distance_rescaled_gl_doc")
|
|
||||||
|
|
||||||
#+RESULTS:
|
|
||||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
|
||||||
integer(c_int32_t) function qmckl_compute_ee_distance_rescaled_gl_doc &
|
|
||||||
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_gl) &
|
|
||||||
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 :: elec_num
|
|
||||||
real (c_double ) , intent(in) , value :: rescale_factor_ee
|
|
||||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
|
||||||
real (c_double ) , intent(in) :: coord(elec_num,walk_num,3)
|
|
||||||
real (c_double ) , intent(out) :: ee_distance_gl(elec_num,elec_num,4,walk_num)
|
|
||||||
|
|
||||||
integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_gl_doc_f
|
|
||||||
info = qmckl_compute_ee_distance_rescaled_gl_doc_f &
|
|
||||||
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_gl)
|
|
||||||
|
|
||||||
end function qmckl_compute_ee_distance_rescaled_gl_doc
|
|
||||||
#+end_src
|
|
||||||
|
|
||||||
**** Test
|
**** Test
|
||||||
|
|
||||||
#+begin_src python :results output :exports none
|
#+begin_src python :results output :exports none
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user