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Fixed missing providers
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@ -6540,35 +6540,37 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_gl(qmckl_context context)
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:END:
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#+NAME: qmckl_factor_een_rescaled_e_gl_args
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| Variable | Type | In/Out | Description |
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|--------------------------+-------------------------------------------------------+--------+--------------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
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| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
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| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron distances |
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| Variable | Type | In/Out | Description |
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|---------------------+-------------------------------------------------------+--------+--------------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
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| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
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| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron distances |
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| ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][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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integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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integer(qmckl_exit_code) function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc( &
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context, walk_num, elec_num, cord_num, rescale_factor_ee, &
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coord_ee, ee_distance, een_rescaled_e, een_rescaled_e_gl) &
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result(info)
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result(info) bind(C)
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use, intrinsic :: iso_c_binding
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use qmckl
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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
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integer*8 , intent(in) :: elec_num
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integer*8 , intent(in) :: cord_num
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double precision , intent(in) :: rescale_factor_ee
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double precision , intent(in) :: coord_ee(elec_num,3,walk_num)
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double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
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double precision , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
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double precision , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num)
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double precision,dimension(:,:,:),allocatable :: elec_dist_gl
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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 :: cord_num
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real(c_double) , intent(in), value :: rescale_factor_ee
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real(c_double) , intent(in) :: coord_ee(elec_num,3,walk_num)
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real(c_double) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
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real(c_double) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
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real(c_double) , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num)
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double precision, allocatable :: elec_dist_gl(:,:,:)
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double precision :: x, rij_inv, kappa_l
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integer*8 :: i, j, k, l, nw, ii
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@ -6598,51 +6600,51 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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! Prepare table of exponentiated distances raised to appropriate power
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do nw = 1, walk_num
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do j = 1, elec_num
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do i = 1, j-1
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rij_inv = 1.0d0 / ee_distance(i, j, nw)
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do ii = 1, 3
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elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
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do j = 1, elec_num
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do i = 1, j-1
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rij_inv = 1.0d0 / ee_distance(i, j, nw)
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do ii = 1, 3
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elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
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end do
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elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
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end do
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elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
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end do
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elec_dist_gl(j, :, j) = 0.0d0
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elec_dist_gl(j, :, j) = 0.0d0
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do i = j+1, elec_num
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rij_inv = 1.0d0 / ee_distance(i, j, nw)
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do ii = 1, 3
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elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
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do i = j+1, elec_num
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rij_inv = 1.0d0 / ee_distance(i, j, nw)
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do ii = 1, 3
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elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
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end do
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elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
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end do
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elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
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end do
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end do
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end do
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! Not necessary: should be set to zero by qmckl_malloc
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! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
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! Not necessary: should be set to zero by qmckl_malloc
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! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
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do l = 1, cord_num
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kappa_l = - dble(l) * rescale_factor_ee
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do j = 1, elec_num
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do i = 1, elec_num
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een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(i, 1, j)
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een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(i, 2, j)
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een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(i, 3, j)
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een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(i, 4, j)
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do l = 1, cord_num
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kappa_l = - dble(l) * rescale_factor_ee
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do j = 1, elec_num
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do i = 1, elec_num
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een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(i, 1, j)
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een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(i, 2, j)
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een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(i, 3, j)
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een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(i, 4, j)
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een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) + &
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kappa_l * kappa_l
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een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) + &
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kappa_l * kappa_l
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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 do
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end do
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end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
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end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -6674,50 +6676,6 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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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_een_rescaled_e_gl_doc &
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(context, &
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walk_num, &
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elec_num, &
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cord_num, &
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rescale_factor_ee, &
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coord_ee, &
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ee_distance, &
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een_rescaled_e, &
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een_rescaled_e_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 :: cord_num
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real (c_double ) , intent(in) , value :: rescale_factor_ee
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real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num)
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real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
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real (c_double ) , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num)
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integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
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info = qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f &
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(context, &
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walk_num, &
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elec_num, &
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cord_num, &
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rescale_factor_ee, &
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coord_ee, &
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ee_distance, &
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een_rescaled_e, &
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een_rescaled_e_gl)
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end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_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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qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc (
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const qmckl_context context,
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@ -3773,6 +3773,9 @@ qmckl_exit_code qmckl_provide_een_rescaled_single_e_gl(qmckl_context context)
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qmckl_exit_code rc = qmckl_provide_een_rescaled_single_e(context);
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if(rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_single_ee_distance(context);
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if(rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_single_en_distance(context);
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if(rc != QMCKL_SUCCESS) return rc;
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@ -4121,6 +4124,18 @@ qmckl_exit_code qmckl_provide_jastrow_champ_delta_p_gl(qmckl_context context)
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qmckl_exit_code rc = qmckl_provide_een_rescaled_single_e(context);
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if(rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_een_rescaled_n(context);
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if(rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_een_rescaled_e(context);
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if(rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_een_rescaled_n_gl(context);
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if(rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_een_rescaled_e_gl(context);
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if(rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_een_rescaled_single_n(context);
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if(rc != QMCKL_SUCCESS) return rc;
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