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Simplify Fortran call

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Anthony Scemama 2023-09-21 13:02:13 +02:00
parent 0d2327cae3
commit 7a995a0f6b
1 changed files with 81 additions and 195 deletions
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org/qmckl_jastrow_champ.org
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@ -1794,39 +1794,21 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
| ~rescale_factor_ee~ | ~double~ | in | Electron coordinates |
| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
# #+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_jastrow_champ_asymp_jasb_doc &
(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
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 :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) , value :: rescale_factor_ee
real (c_double ) , intent(out) :: asymp_jasb(2)
integer(c_int32_t), external :: qmckl_compute_jastrow_champ_asymp_jasb_doc_f
info = qmckl_compute_jastrow_champ_asymp_jasb_doc_f &
(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb)
end function qmckl_compute_jastrow_champ_asymp_jasb_doc
#+end_src
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_champ_asymp_jasb_doc_f(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
result(info)
function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, &
bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: bord_num
double precision , intent(in) :: b_vector(bord_num + 1)
double precision , intent(in) :: rescale_factor_ee
double precision , intent(out) :: asymp_jasb(2)
integer (qmckl_context) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) , value :: rescale_factor_ee
real (c_double ) , intent(out) :: asymp_jasb(2)
integer(qmckl_exit_code) :: info
integer*8 :: i, p
double precision :: kappa_inv, x, asym_one
@ -1855,7 +1837,7 @@ integer function qmckl_compute_jastrow_champ_asymp_jasb_doc_f(context, bord_num,
end do
end do
end function qmckl_compute_jastrow_champ_asymp_jasb_doc_f
end function qmckl_compute_jastrow_champ_asymp_jasb_doc
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@ -2238,17 +2220,25 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
# #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_champ_factor_ee_doc_f(context, walk_num, elec_num, up_num, bord_num, &
b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
result(info)
function qmckl_compute_jastrow_champ_factor_ee_doc(context, &
walk_num, elec_num, up_num, bord_num, &
b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: b_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num, walk_num)
double precision , intent(in) :: asymp_jasb(2)
double precision , intent(out) :: factor_ee(walk_num)
integer (qmckl_context), 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 :: up_num
integer (c_int64_t) , intent(in), value :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: asymp_jasb(2)
real (c_double ) , intent(out) :: factor_ee(walk_num)
integer(qmckl_exit_code) :: info
integer*8 :: i, j, k, nw
double precision :: x, xk
@ -2298,34 +2288,9 @@ integer function qmckl_compute_jastrow_champ_factor_ee_doc_f(context, walk_num,
end do
end function qmckl_compute_jastrow_champ_factor_ee_doc_f
end function qmckl_compute_jastrow_champ_factor_ee_doc
#+end_src
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_ee_doc &
(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
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 :: up_num
integer (c_int64_t) , intent(in) , value :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: asymp_jasb(2)
real (c_double ) , intent(out) :: factor_ee(walk_num)
integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_ee_doc_f
info = qmckl_compute_jastrow_champ_factor_ee_doc_f &
(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee)
end function qmckl_compute_jastrow_champ_factor_ee_doc
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_doc (
const qmckl_context context,
@ -2699,19 +2664,26 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context)
| ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_champ_factor_ee_gl_doc_f( &
function qmckl_compute_jastrow_champ_factor_ee_gl_doc( &
context, walk_num, elec_num, up_num, bord_num, &
b_vector, ee_distance_rescaled, ee_distance_rescaled_gl, &
factor_ee_gl) &
result(info)
bind(C) result(info)
use, intrinsic :: iso_c_binding
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: b_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num)
double precision , intent(in) :: ee_distance_rescaled_gl(4,elec_num, elec_num,walk_num) !TODO
double precision , intent(out) :: factor_ee_gl(elec_num,4,walk_num)
integer (qmckl_context), 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 :: up_num
integer (c_int64_t) , intent(in) , value :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: ee_distance_rescaled_gl(4,elec_num,elec_num,walk_num)
real (c_double ) , intent(out) :: factor_ee_gl(elec_num,4,walk_num)
integer(qmckl_exit_code) :: info
integer*8 :: i, j, k, nw, ii
double precision :: x, x1, kf
@ -2793,7 +2765,7 @@ integer function qmckl_compute_jastrow_champ_factor_ee_gl_doc_f( &
end do
end function qmckl_compute_jastrow_champ_factor_ee_gl_doc_f
end function qmckl_compute_jastrow_champ_factor_ee_gl_doc
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
@ -2900,50 +2872,6 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc(
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_ee_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_ee_gl_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_ee_gl_doc &
(context, &
walk_num, &
elec_num, &
up_num, &
bord_num, &
b_vector, &
ee_distance_rescaled, &
ee_distance_rescaled_gl, &
factor_ee_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 :: walk_num
integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: up_num
integer (c_int64_t) , intent(in) , value :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: ee_distance_rescaled_gl(elec_num,elec_num,4,walk_num)
real (c_double ) , intent(out) :: factor_ee_gl(elec_num,4,walk_num)
integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_ee_gl_doc_f
info = qmckl_compute_jastrow_champ_factor_ee_gl_doc_f &
(context, &
walk_num, &
elec_num, &
up_num, &
bord_num, &
b_vector, &
ee_distance_rescaled, &
ee_distance_rescaled_gl, &
factor_ee_gl)
end function qmckl_compute_jastrow_champ_factor_ee_gl_doc
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc (
const qmckl_context context,
@ -3264,17 +3192,21 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_doc_f(context, elec_num, rescale_factor_ee, walk_num, &
function qmckl_compute_ee_distance_rescaled_doc(context, &
elec_num, rescale_factor_ee, walk_num, &
coord, ee_distance_rescaled) &
result(info)
bind(C) result(info)
use, intrinsic :: iso_c_binding
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num
double precision , intent(in) :: rescale_factor_ee
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: coord(elec_num,walk_num,3)
double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
integer(qmckl_context), 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_rescaled(elec_num,elec_num,walk_num)
integer(qmckl_exit_code) :: info
integer*8 :: k
@ -3305,7 +3237,7 @@ integer function qmckl_compute_ee_distance_rescaled_doc_f(context, elec_num, res
endif
end do
end function qmckl_compute_ee_distance_rescaled_doc_f
end function qmckl_compute_ee_distance_rescaled_doc
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
@ -3403,30 +3335,6 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled (
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled);
}
#+end_src
#+CALL: generate_c_interface(table=qmckl_ee_distance_rescaled_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ee_distance_rescaled_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_ee_distance_rescaled_doc &
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance) &
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(elec_num,elec_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_doc_f
info = qmckl_compute_ee_distance_rescaled_doc_f &
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance)
end function qmckl_compute_ee_distance_rescaled_doc
#+end_src
**** Test
@ -3597,27 +3505,30 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context)
:END:
#+NAME: qmckl_ee_distance_rescaled_gl_args
| Variable | Type | In/Out | Description |
|---------------------+-------------------------------------------+--------+-------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~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 |
| Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------+--------+-------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~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
integer function qmckl_compute_ee_distance_rescaled_gl_doc_f(context, elec_num, rescale_factor_ee, walk_num, &
coord, ee_distance_rescaled_gl) &
result(info)
function qmckl_compute_ee_distance_rescaled_gl_doc(context, &
elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled_gl) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num
double precision , intent(in) :: rescale_factor_ee
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: coord(elec_num,walk_num,3)
double precision , intent(out) :: ee_distance_rescaled_gl(4,elec_num,elec_num,walk_num)
integer(qmckl_context), 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_rescaled_gl(4,elec_num,elec_num,walk_num)
integer(qmckl_exit_code) :: info
integer*8 :: k
@ -3648,7 +3559,7 @@ integer function qmckl_compute_ee_distance_rescaled_gl_doc_f(context, elec_num,
endif
end do
end function qmckl_compute_ee_distance_rescaled_gl_doc_f
end function qmckl_compute_ee_distance_rescaled_gl_doc
#+end_src
#+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
#+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
#+begin_src python :results output :exports none