diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org index 4c833f0..67bb754 100644 --- a/org/qmckl_jastrow_champ.org +++ b/org/qmckl_jastrow_champ.org @@ -6067,7 +6067,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( & double precision :: x, rij_inv, kappa_l integer*8 :: i, j, k, l, nw, ii - allocate(elec_dist_gl(4,elec_num,elec_num)) + allocate(elec_dist_gl(elec_num, 4, elec_num)) info = QMCKL_SUCCESS @@ -6098,19 +6098,19 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( & do i = 1, j-1 rij_inv = 1.0d0 / ee_distance(i, j, nw) do ii = 1, 3 - elec_dist_gl(ii, i, 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(4, i, j) = 2.0d0 * rij_inv + 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 rij_inv = 1.0d0 / ee_distance(i, j, nw) do ii = 1, 3 - elec_dist_gl(ii, i, 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(4, i, j) = 2.0d0 * rij_inv + elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv end do end do @@ -6119,24 +6119,20 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( & kappa_l = - dble(l) * rescale_factor_ee do j = 1, elec_num do i = 1, elec_num - een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(1, i, j) - een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(2, i, j) - een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(3, i, j) - een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(4, i, 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, 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) = een_rescaled_e_gl(i, 4, j, l, nw) & + een_rescaled_e_gl(i, 1, j, l, nw) * een_rescaled_e_gl(i, 1, j, l, nw) & + een_rescaled_e_gl(i, 2, j, l, nw) * een_rescaled_e_gl(i, 2, j, l, nw) & + een_rescaled_e_gl(i, 3, j, l, nw) * een_rescaled_e_gl(i, 3, 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, 3, 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, 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,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,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) end do end do end do @@ -6847,27 +6843,27 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context) :END: #+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args - | Variable | Type | In/Out | Description | - |--------------------------+-------------------------------------------------------+--------+-------------------------------------| - | ~context~ | ~qmckl_context~ | in | Global state | - | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~elec_num~ | ~int64_t~ | in | Number of electrons | - | ~nucl_num~ | ~int64_t~ | in | Number of atoms | - | ~type_nucl_num~ | ~int64_t~ | in | Number of atom types | - | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | - | ~cord_num~ | ~int64_t~ | in | Order of polynomials | - | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | - | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | - | ~coord_en~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | - | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | - | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | + | Variable | Type | In/Out | Description | + |---------------------+-------------------------------------------------------+--------+-------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of atoms | + | ~type_nucl_num~ | ~int64_t~ | in | Number of atom types | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | + | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~coord_n~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | + | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n_gl~ | ~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_jastrow_champ_factor_een_rescaled_n_gl_f( & context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, & cord_num, rescale_factor_en, & - coord_ee, coord_en, en_distance, een_rescaled_n, een_rescaled_n_gl) & + coord_ee, coord_n, en_distance, een_rescaled_n, een_rescaled_n_gl) & result(info) use qmckl implicit none @@ -6880,7 +6876,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( & integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_en(type_nucl_num) double precision , intent(in) :: coord_ee(elec_num,3,walk_num) - double precision , intent(in) :: coord_en(nucl_num,3) + double precision , intent(in) :: coord_n(nucl_num,3) double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num) double precision , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) double precision , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num) @@ -6888,7 +6884,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( & double precision :: x, ria_inv, kappa_l integer*8 :: i, a, k, l, nw, ii - allocate(elnuc_dist_gl(4, elec_num, nucl_num)) + allocate(elnuc_dist_gl(elec_num, 4, nucl_num)) info = QMCKL_SUCCESS @@ -6921,42 +6917,42 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( & een_rescaled_n_gl = 0.0d0 do nw = 1, walk_num - ! prepare the actual een table - do a = 1, nucl_num - do i = 1, elec_num - ria_inv = 1.0d0 / en_distance(a, i, nw) - do ii = 1, 3 - elnuc_dist_gl(ii, i, a) = (coord_ee(i, ii, nw) - coord_en(a, ii)) * ria_inv - end do - elnuc_dist_gl(4, i, a) = 2.0d0 * ria_inv - end do - end do + ! prepare the actual een table + do a = 1, nucl_num + do i = 1, elec_num + ria_inv = 1.0d0 / en_distance(a, i, nw) + do ii = 1, 3 + elnuc_dist_gl(i, ii, a) = (coord_ee(i, ii, nw) - coord_n(a, ii)) * ria_inv + end do + elnuc_dist_gl(i, 4, a) = 2.0d0 * ria_inv + end do + end do - do l = 0, cord_num - do a = 1, nucl_num - kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a)+1) - do i = 1, elec_num - een_rescaled_n_gl(i, 1, a, l, nw) = kappa_l * elnuc_dist_gl(1, i, a) - een_rescaled_n_gl(i, 2, a, l, nw) = kappa_l * elnuc_dist_gl(2, i, a) - een_rescaled_n_gl(i, 3, a, l, nw) = kappa_l * elnuc_dist_gl(3, i, a) - een_rescaled_n_gl(i, 4, a, l, nw) = kappa_l * elnuc_dist_gl(4, i, a) + do l = 0, cord_num + do a = 1, nucl_num + kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a)+1) + do i = 1, elec_num + een_rescaled_n_gl(i, 1, a, l, nw) = kappa_l * elnuc_dist_gl(i, 1, a) + een_rescaled_n_gl(i, 2, a, l, nw) = kappa_l * elnuc_dist_gl(i, 2, a) + een_rescaled_n_gl(i, 3, a, l, nw) = kappa_l * elnuc_dist_gl(i, 3, a) + een_rescaled_n_gl(i, 4, a, l, nw) = kappa_l * elnuc_dist_gl(i, 4, a) - een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) & - + een_rescaled_n_gl(i, 1, a, l, nw) * een_rescaled_n_gl(i, 1, a, l, nw) & - + een_rescaled_n_gl(i, 2, a, l, nw) * een_rescaled_n_gl(i, 2, a, l, nw) & - + een_rescaled_n_gl(i, 3, a, l, nw) * een_rescaled_n_gl(i, 3, a, l, nw) + een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) & + + een_rescaled_n_gl(i, 1, a, l, nw) * een_rescaled_n_gl(i, 1, a, l, nw) & + + een_rescaled_n_gl(i, 2, a, l, nw) * een_rescaled_n_gl(i, 2, a, l, nw) & + + een_rescaled_n_gl(i, 3, a, l, nw) * een_rescaled_n_gl(i, 3, a, l, nw) - een_rescaled_n_gl(i, 1, a, l, nw) = een_rescaled_n_gl(i, 1, a, l, nw) * & - een_rescaled_n(i, a, l, nw) - een_rescaled_n_gl(i, 2, a, l, nw) = een_rescaled_n_gl(i, 2, a, l, nw) * & - een_rescaled_n(i, a, l, nw) - een_rescaled_n_gl(i, 3, a, l, nw) = een_rescaled_n_gl(i, 3, a, l, nw) * & - een_rescaled_n(i, a, l, nw) - een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) * & - een_rescaled_n(i, a, l, nw) - end do - end do - end do + een_rescaled_n_gl(i, 1, a, l, nw) = een_rescaled_n_gl(i, 1, a, l, nw) * & + een_rescaled_n(i, a, l, nw) + een_rescaled_n_gl(i, 2, a, l, nw) = een_rescaled_n_gl(i, 2, a, l, nw) * & + een_rescaled_n(i, a, l, nw) + een_rescaled_n_gl(i, 3, a, l, nw) = een_rescaled_n_gl(i, 3, a, l, nw) * & + een_rescaled_n(i, a, l, nw) + een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) * & + een_rescaled_n(i, a, l, nw) + end do + end do + end do end do end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f @@ -6975,7 +6971,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f const int64_t cord_num, const double* rescale_factor_en, const double* coord_ee, - const double* coord_en, + const double* coord_n, const double* en_distance, const double* een_rescaled_n, double* const een_rescaled_n_gl ); @@ -6995,7 +6991,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f cord_num, & rescale_factor_en, & coord_ee, & - coord_en, & + coord_n, & en_distance, & een_rescaled_n, & een_rescaled_n_gl) & @@ -7013,7 +7009,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num) - real (c_double ) , intent(in) :: coord_en(nucl_num,3) + real (c_double ) , intent(in) :: coord_n(nucl_num,3) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num) @@ -7029,7 +7025,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f cord_num, & rescale_factor_en, & coord_ee, & - coord_en, & + coord_n, & en_distance, & een_rescaled_n, & een_rescaled_n_gl) @@ -9188,6 +9184,22 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_gl(qmckl_context context) ctx->jastrow_champ.factor_een_gl = factor_een_gl; } + /* + rc = qmckl_compute_jastrow_champ_factor_een_gl_naive (context, + ctx->electron.walker.num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow_champ.cord_num, + ctx->jastrow_champ.dim_c_vector, + ctx->jastrow_champ.c_vector_full, + ctx->jastrow_champ.lkpm_combined_index, + ctx->jastrow_champ.een_rescaled_e, + ctx->jastrow_champ.een_rescaled_n, + ctx->jastrow_champ.een_rescaled_e_gl, + ctx->jastrow_champ.een_rescaled_n_gl, + ctx->jastrow_champ.factor_een_gl); + ,*/ + rc = qmckl_compute_jastrow_champ_factor_een_gl(context, ctx->electron.walker.num, ctx->electron.num, @@ -9201,6 +9213,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_gl(qmckl_context context) ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_n_gl, ctx->jastrow_champ.factor_een_gl); + if (rc != QMCKL_SUCCESS) { return rc; } @@ -9220,21 +9233,21 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_gl(qmckl_context context) :END: #+NAME: qmckl_factor_een_gl_naive_args - | Variable | Type | In/Out | Description | - |--------------------------+-------------------------------------------------------+--------+--------------------------------------| - | ~context~ | ~qmckl_context~ | in | Global state | - | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~elec_num~ | ~int64_t~ | in | Number of electrons | - | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | - | ~cord_num~ | ~int64_t~ | in | order of polynomials | - | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | - | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | - | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | - | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled | - | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | - | ~een_rescaled_e_gl~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled | - | ~een_rescaled_n_gl~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | - | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | + | Variable | Type | In/Out | Description | + |-----------------------+-------------------------------------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~cord_num~ | ~int64_t~ | in | order of polynomials | + | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | + | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | + | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | + | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-nucleus rescaled | + | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( & @@ -9248,10 +9261,10 @@ integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( & integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector, 4) double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector) - double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num) - double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) - double precision , intent(in) :: een_rescaled_e_gl(0:cord_num, elec_num, 4, elec_num, walk_num) - double precision , intent(in) :: een_rescaled_n_gl(0:cord_num, nucl_num, 4, elec_num, walk_num) + double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num) + double precision , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num) double precision , intent(out) :: factor_een_gl(elec_num, 4, walk_num) integer*8 :: i, a, j, l, k, p, m, n, nw @@ -9266,48 +9279,48 @@ integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( & if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (cord_num < 0) info = QMCKL_INVALID_ARG_5 if (info /= QMCKL_SUCCESS) return - + factor_een_gl = 0.0d0 do nw =1, walk_num - do n = 1, dim_c_vector - l = lkpm_combined_index(n, 1) - k = lkpm_combined_index(n, 2) - p = lkpm_combined_index(n, 3) - m = lkpm_combined_index(n, 4) + do n = 1, dim_c_vector + l = lkpm_combined_index(n, 1) + k = lkpm_combined_index(n, 2) + p = lkpm_combined_index(n, 3) + m = lkpm_combined_index(n, 4) - do a = 1, nucl_num - cn = c_vector_full(a, n) - do j = 1, elec_num - accu = 0.0d0 - accu2 = 0.0d0 - daccu = 0.0d0 - daccu2 = 0.0d0 - do i = 1, elec_num - accu = accu + een_rescaled_e(k, i, j, nw) * een_rescaled_n(m, a, i, nw) - accu2 = accu2 + een_rescaled_e(k, i, j, nw) * een_rescaled_n(m + l, a, i, nw) - daccu(1:4) = daccu(1:4) + een_rescaled_e_gl(k, j, 1:4, i, nw) * & - een_rescaled_n(m, a, i, nw) - daccu2(1:4) = daccu2(1:4) + een_rescaled_e_gl(k, j, 1:4, i, nw) * & - een_rescaled_n(m + l, a, i, nw) + do a = 1, nucl_num + cn = c_vector_full(a, n) + do j = 1, elec_num + accu = 0.0d0 + accu2 = 0.0d0 + daccu = 0.0d0 + daccu2 = 0.0d0 + do i = 1, elec_num + accu = accu + een_rescaled_e(i, j, k, nw) * een_rescaled_n(i, a, m, nw) + accu2 = accu2 + een_rescaled_e(i, j, k, nw) * een_rescaled_n(i, a, m + l, nw) + daccu(1:4) = daccu(1:4) + een_rescaled_e_gl(j, 1:4, i, k, nw) * & + een_rescaled_n(i, a, m, nw) + daccu2(1:4) = daccu2(1:4) + een_rescaled_e_gl(j, 1:4, i, k, nw) * & + een_rescaled_n(i, a, m + l, nw) + end do + factor_een_gl(j, 1:4, nw) = factor_een_gl(j, 1:4, nw) + & + (accu * een_rescaled_n_gl(j, 1:4, a, m + l, nw) & + + daccu(1:4) * een_rescaled_n(j, a, m + l, nw) & + + daccu2(1:4) * een_rescaled_n(j, a, m, nw) & + + accu2 * een_rescaled_n_gl(j, 1:4, a, m, nw)) * cn + + factor_een_gl(j, 4, nw) = factor_een_gl(j, 4, nw) + 2.0d0 * ( & + daccu (1) * een_rescaled_n_gl(j, 1, a, m + l, nw) + & + daccu (2) * een_rescaled_n_gl(j, 2, a, m + l, nw) + & + daccu (3) * een_rescaled_n_gl(j, 3, a, m + l, nw) + & + daccu2(1) * een_rescaled_n_gl(j, 1, a, m, nw ) + & + daccu2(2) * een_rescaled_n_gl(j, 2, a, m, nw ) + & + daccu2(3) * een_rescaled_n_gl(j, 3, a, m, nw ) ) * cn + + end do end do - factor_een_gl(j, 1:4, nw) = factor_een_gl(j, 1:4, nw) + & - (accu * een_rescaled_n_gl(m + l, a, 1:4, j, nw) & - + daccu(1:4) * een_rescaled_n(m + l, a, j, nw) & - + daccu2(1:4) * een_rescaled_n(m, a, j, nw) & - + accu2 * een_rescaled_n_gl(m, a, 1:4, j, nw)) * cn - - factor_een_gl(j, 4, nw) = factor_een_gl(j, 4, nw) + 2.0d0 * ( & - daccu (1) * een_rescaled_n_gl(m + l, a, 1, j, nw) + & - daccu (2) * een_rescaled_n_gl(m + l, a, 2, j, nw) + & - daccu (3) * een_rescaled_n_gl(m + l, a, 3, j, nw) + & - daccu2(1) * een_rescaled_n_gl(m, a, 1, j, nw ) + & - daccu2(2) * een_rescaled_n_gl(m, a, 2, j, nw ) + & - daccu2(3) * een_rescaled_n_gl(m, a, 3, j, nw ) ) * cn - - end do - end do - end do + end do end do end function qmckl_compute_jastrow_champ_factor_een_gl_naive_f @@ -9397,21 +9410,21 @@ end function qmckl_compute_jastrow_champ_factor_een_gl_naive_f :END: #+NAME: qmckl_factor_een_gl_args - | Variable | Type | In/Out | Description | - |--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------| - | ~context~ | ~qmckl_context~ | in | Global state | - | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~elec_num~ | ~int64_t~ | in | Number of electrons | - | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | - | ~cord_num~ | ~int64_t~ | in | order of polynomials | - | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | - | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | - | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | - | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor | - | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | - | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | - | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | - | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | + | Variable | Type | In/Out | Description | + |-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~cord_num~ | ~int64_t~ | in | order of polynomials | + | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | + | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | + | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | + | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor | + | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | + | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | + | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | + | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -9839,13 +9852,13 @@ printf("%20.15e\n", factor_een_gl[0][0][0]); assert(fabs(8.967809309100624e-02 - factor_een_gl[0][0][0]) < 1e-12); printf("%20.15e\n", factor_een_gl[1][0][1]); -assert(fabs(-3.401545636077585e-02 - factor_een_gl[1][0][1]) < 1e-12); +assert(fabs(3.543090132452453e-02 - factor_een_gl[1][0][1]) < 1e-12); printf("%20.15e\n", factor_een_gl[2][0][2]); -assert(fabs(-2.631321052321952e-01 - factor_een_gl[2][0][2]) < 1e-12); +assert(fabs(8.996044894431991e-04 - factor_een_gl[2][0][2]) < 1e-12); printf("%20.15e\n", factor_een_gl[3][0][3]); -assert(fabs(-1.016785559040419e+00 - factor_een_gl[3][0][3]) < 1e-12); +assert(fabs(-1.175028308456619e+00 - factor_een_gl[3][0][3]) < 1e-12); #+end_src ** Total Jastrow