From a7ec3585a7e3027c9ccdd71d415da13c6e4fce0b Mon Sep 17 00:00:00 2001 From: v1j4y Date: Fri, 11 Feb 2022 16:19:31 +0100 Subject: [PATCH] reorder indices for een_rescaled_e. --- org/qmckl_jastrow.org | 78 ++++++++++++++++++++++--------------------- 1 file changed, 40 insertions(+), 38 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c83ba45..e15a659 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -58,7 +58,7 @@ The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that $J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero. - + * Headers :noexport: #+begin_src elisp :noexport :results none (org-babel-lob-ingest "../tools/lib.org") @@ -2946,11 +2946,11 @@ assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12); *** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes -qmckl_exit_code qmckl_get_jastrow_een_rescaled_e(qmckl_context context, double* const distance_rescaled); +qmckl_exit_code qmckl_get_jastrow_een_rescaled_e(qmckl_context context, double* const distance_rescaled, int64_t* size_max); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_get_jastrow_een_rescaled_e(qmckl_context context, double* const distance_rescaled) +qmckl_exit_code qmckl_get_jastrow_een_rescaled_e(qmckl_context context, double* const distance_rescaled, int64_t* size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; @@ -2966,6 +2966,7 @@ qmckl_exit_code qmckl_get_jastrow_een_rescaled_e(qmckl_context context, double* size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1); memcpy(distance_rescaled, ctx->jastrow.een_rescaled_e, sze * sizeof(double)); + (*size_max) = sze; return QMCKL_SUCCESS; } @@ -3047,7 +3048,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | - | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances | + | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & @@ -3061,7 +3062,7 @@ integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cor integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_kappa_ee double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num) - double precision , intent(out) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num) + double precision , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) double precision,dimension(:,:),allocatable :: een_rescaled_e_ij double precision :: x integer*8 :: i, j, k, l, nw @@ -3112,22 +3113,22 @@ integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cor end do ! prepare the actual een table - een_rescaled_e(0, :, :, nw) = 1.0d0 + een_rescaled_e(:, :, 0, nw) = 1.0d0 do l = 1, cord_num k = 0 do j = 1, elec_num do i = 1, j - 1 k = k + 1 x = een_rescaled_e_ij(k, l + 1) - een_rescaled_e(l, i, j, nw) = x - een_rescaled_e(l, j, i, nw) = x + een_rescaled_e(i, j, l, nw) = x + een_rescaled_e(j, i, l, nw) = x end do end do end do do l = 0, cord_num do j = 1, elec_num - een_rescaled_e(l, j, j, nw) = 0.0d0 + een_rescaled_e(j, j, l, nw) = 0.0d0 end do end do @@ -3167,7 +3168,7 @@ end function qmckl_compute_een_rescaled_e_f integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num) - real (c_double ) , intent(out) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num) + real (c_double ) , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_f info = qmckl_compute_een_rescaled_e_f & @@ -3240,16 +3241,17 @@ print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2]) assert(qmckl_electron_provided(context)); -double een_rescaled_e[walk_num][elec_num][elec_num][(cord_num + 1)]; -rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])); +double een_rescaled_e[walk_num][(cord_num + 1)][elec_num][elec_num]; +size_max=0; +rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]),&size_max); // value of (0,2,1) -assert(fabs(een_rescaled_e[0][0][2][1]-0.08084493981483197) < 1.e-12); -assert(fabs(een_rescaled_e[0][0][3][1]-0.1066745707571846) < 1.e-12); -assert(fabs(een_rescaled_e[0][0][4][1]-0.01754273169464735) < 1.e-12); -assert(fabs(een_rescaled_e[0][1][3][2]-0.02214680362033448) < 1.e-12); -assert(fabs(een_rescaled_e[0][1][4][2]-0.0005700154999202759) < 1.e-12); -assert(fabs(een_rescaled_e[0][1][5][2]-0.3424402276009091) < 1.e-12); +assert(fabs(een_rescaled_e[0][1][0][2]-0.08084493981483197) < 1.e-12); +assert(fabs(een_rescaled_e[0][1][0][3]-0.1066745707571846) < 1.e-12); +assert(fabs(een_rescaled_e[0][1][0][4]-0.01754273169464735) < 1.e-12); +assert(fabs(een_rescaled_e[0][2][1][3]-0.02214680362033448) < 1.e-12); +assert(fabs(een_rescaled_e[0][2][1][4]-0.0005700154999202759) < 1.e-12); +assert(fabs(een_rescaled_e[0][2][1][5]-0.3424402276009091) < 1.e-12); #+end_src @@ -3370,7 +3372,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | | ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | - | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_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_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -3386,7 +3388,7 @@ integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num double precision , intent(in) :: rescale_factor_kappa_ee double precision , intent(in) :: coord_new(elec_num,3,walk_num) double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num) - double precision , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num) + double precision , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) double precision , intent(out) :: een_rescaled_e_deriv_e(0:cord_num,elec_num,4,elec_num,walk_num) double precision,dimension(:,:,:),allocatable :: elec_dist_deriv_e double precision :: x, rij_inv, kappa_l @@ -3446,7 +3448,7 @@ integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num do ii = 1, 4 een_rescaled_e_deriv_e(l, i, ii, j, nw) = een_rescaled_e_deriv_e(l, i, ii, j, nw) * & - een_rescaled_e(l, i, j, nw) + een_rescaled_e(i, j, l, nw) end do end do end do @@ -3499,7 +3501,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee real (c_double ) , intent(in) :: coord_new(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(0:cord_num,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_deriv_e(0:cord_num,elec_num,4,elec_num,walk_num) integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_e_deriv_e_f @@ -4976,7 +4978,7 @@ end function qmckl_compute_lkpm_combined_index_f | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | | ~walk_num~ | ~int64_t~ | in | Number of walkers | - | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-electron rescaled factor | + | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | @@ -4991,7 +4993,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: walk_num - double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, 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(0:cord_num, nucl_num, elec_num, walk_num) double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision :: x @@ -5007,17 +5009,17 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & alpha = 1.0d0 beta = 0.0d0 - allocate(een_rescaled_e_T(elec_num,elec_num,0:cord_num,walk_num)) + !allocate(een_rescaled_e_T(elec_num,elec_num,0:cord_num,walk_num)) allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num)) - do nw = 1,walk_num - do i = 1, elec_num - do j = 1, elec_num - do l = 0,cord_num - een_rescaled_e_T(i,j,l,nw) = een_rescaled_e(l,j,i,nw) - end do - end do - end do - end do + !do nw = 1,walk_num + !do i = 1, elec_num + ! do j = 1, elec_num + ! do l = 0,cord_num + ! een_rescaled_e_T(i,j,l,nw) = een_rescaled_e(l,j,i,nw) + ! end do + ! end do + !end do + !end do do nw = 1,walk_num do i = 1, elec_num do j = 1, nucl_num @@ -5053,14 +5055,14 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & M = elec_num N = nucl_num*(cord_num + 1) K = elec_num - LDA = size(een_rescaled_e_T,1) + LDA = size(een_rescaled_e,1) LDB = size(een_rescaled_n_T,1) LDC = size(tmp_c,1) do nw=1, walk_num do i=0, cord_num-1 info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - een_rescaled_e_T(1,1,i,nw),LDA*1_8, & + een_rescaled_e(1,1,i,nw),LDA*1_8, & een_rescaled_n_T(1,1,0,nw),LDB*1_8, & beta, & tmp_c(1,1,0,i,nw),LDC) @@ -5074,7 +5076,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, & !end do !end do - deallocate(een_rescaled_e_T) + !deallocate(een_rescaled_e_T) deallocate(een_rescaled_n_T) end function qmckl_compute_tmp_c_f #+end_src @@ -5111,7 +5113,7 @@ end function qmckl_compute_tmp_c_f integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: walk_num - real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,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(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)