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Fixed missing providers

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Anthony Scemama 2024-12-11 16:43:07 +01:00
parent be1da3c402
commit 9e03e49beb
2 changed files with 72 additions and 99 deletions
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156
org/qmckl_jastrow_champ.org
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@ -6540,35 +6540,37 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_gl(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_rescaled_e_gl_args #+NAME: qmckl_factor_een_rescaled_e_gl_args
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+--------------------------------------| |---------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances | | ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | out | Electron-electron rescaled distances | | ~een_rescaled_e_gl~ | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( & integer(qmckl_exit_code) function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc( &
context, walk_num, elec_num, cord_num, rescale_factor_ee, & context, walk_num, elec_num, cord_num, rescale_factor_ee, &
coord_ee, ee_distance, een_rescaled_e, een_rescaled_e_gl) & coord_ee, ee_distance, een_rescaled_e, een_rescaled_e_gl) &
result(info) result(info) bind(C)
use, intrinsic :: iso_c_binding
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context), intent(in) :: context integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num integer(c_int64_t) , intent(in), value :: walk_num
integer*8 , intent(in) :: elec_num integer(c_int64_t) , intent(in), value :: elec_num
integer*8 , intent(in) :: cord_num integer(c_int64_t) , intent(in), value :: cord_num
double precision , intent(in) :: rescale_factor_ee real(c_double) , intent(in), value :: rescale_factor_ee
double precision , intent(in) :: coord_ee(elec_num,3,walk_num) real(c_double) , intent(in) :: coord_ee(elec_num,3,walk_num)
double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num) real(c_double) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
double precision , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) real(c_double) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
double precision , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num) real(c_double) , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num)
double precision,dimension(:,:,:),allocatable :: elec_dist_gl
double precision, allocatable :: elec_dist_gl(:,:,:)
double precision :: x, rij_inv, kappa_l double precision :: x, rij_inv, kappa_l
integer*8 :: i, j, k, l, nw, ii integer*8 :: i, j, k, l, nw, ii
@ -6598,51 +6600,51 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
! Prepare table of exponentiated distances raised to appropriate power ! Prepare table of exponentiated distances raised to appropriate power
do nw = 1, walk_num do nw = 1, walk_num
do j = 1, elec_num do j = 1, elec_num
do i = 1, j-1 do i = 1, j-1
rij_inv = 1.0d0 / ee_distance(i, j, nw) rij_inv = 1.0d0 / ee_distance(i, j, nw)
do ii = 1, 3 do ii = 1, 3
elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
end do
elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
end do end do
elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
end do
elec_dist_gl(j, :, j) = 0.0d0 elec_dist_gl(j, :, j) = 0.0d0
do i = j+1, elec_num do i = j+1, elec_num
rij_inv = 1.0d0 / ee_distance(i, j, nw) rij_inv = 1.0d0 / ee_distance(i, j, nw)
do ii = 1, 3 do ii = 1, 3
elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
end do
elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
end do end do
elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv end do
end do
end do
! Not necessary: should be set to zero by qmckl_malloc ! Not necessary: should be set to zero by qmckl_malloc
! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0 ! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
do l = 1, cord_num do l = 1, cord_num
kappa_l = - dble(l) * rescale_factor_ee kappa_l = - dble(l) * rescale_factor_ee
do j = 1, elec_num do j = 1, elec_num
do i = 1, elec_num do i = 1, elec_num
een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(i, 1, j) een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(i, 1, j)
een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(i, 2, j) een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(i, 2, j)
een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(i, 3, j) een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(i, 3, j)
een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(i, 4, j) een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(i, 4, j)
een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) + & een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) + &
kappa_l * kappa_l kappa_l * kappa_l
een_rescaled_e_gl(i,1,j,l,nw) = een_rescaled_e_gl(i,1,j,l,nw) * een_rescaled_e(i,j,l,nw) een_rescaled_e_gl(i,1,j,l,nw) = een_rescaled_e_gl(i,1,j,l,nw) * een_rescaled_e(i,j,l,nw)
een_rescaled_e_gl(i,2,j,l,nw) = een_rescaled_e_gl(i,2,j,l,nw) * een_rescaled_e(i,j,l,nw) een_rescaled_e_gl(i,2,j,l,nw) = een_rescaled_e_gl(i,2,j,l,nw) * een_rescaled_e(i,j,l,nw)
een_rescaled_e_gl(i,3,j,l,nw) = een_rescaled_e_gl(i,3,j,l,nw) * een_rescaled_e(i,j,l,nw) een_rescaled_e_gl(i,3,j,l,nw) = een_rescaled_e_gl(i,3,j,l,nw) * een_rescaled_e(i,j,l,nw)
een_rescaled_e_gl(i,4,j,l,nw) = een_rescaled_e_gl(i,4,j,l,nw) * een_rescaled_e(i,j,l,nw) een_rescaled_e_gl(i,4,j,l,nw) = een_rescaled_e_gl(i,4,j,l,nw) * een_rescaled_e(i,j,l,nw)
end do
end do end do
end do end do
end do
end do end do
end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc
#+end_src #+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) # #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
@ -6674,50 +6676,6 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_gl_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_jastrow_champ_factor_een_rescaled_e_gl_doc &
(context, &
walk_num, &
elec_num, &
cord_num, &
rescale_factor_ee, &
coord_ee, &
ee_distance, &
een_rescaled_e, &
een_rescaled_e_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 :: cord_num
real (c_double ) , intent(in) , value :: rescale_factor_ee
real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num)
real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
info = qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f &
(context, &
walk_num, &
elec_num, &
cord_num, &
rescale_factor_ee, &
coord_ee, &
ee_distance, &
een_rescaled_e, &
een_rescaled_e_gl)
end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc ( qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc (
const qmckl_context context, const qmckl_context context,

15
org/qmckl_jastrow_champ_single.org
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@ -3773,6 +3773,9 @@ qmckl_exit_code qmckl_provide_een_rescaled_single_e_gl(qmckl_context context)
qmckl_exit_code rc = qmckl_provide_een_rescaled_single_e(context); qmckl_exit_code rc = qmckl_provide_een_rescaled_single_e(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_single_ee_distance(context);
if(rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_single_en_distance(context); rc = qmckl_provide_single_en_distance(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
@ -4121,6 +4124,18 @@ qmckl_exit_code qmckl_provide_jastrow_champ_delta_p_gl(qmckl_context context)
qmckl_exit_code rc = qmckl_provide_een_rescaled_single_e(context); qmckl_exit_code rc = qmckl_provide_een_rescaled_single_e(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_een_rescaled_n_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_een_rescaled_e_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_een_rescaled_single_n(context); rc = qmckl_provide_een_rescaled_single_n(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;