From 7a74b657cf85a272ee0d203be176b9efa3d8b82e Mon Sep 17 00:00:00 2001 From: Emiel Slootman Date: Thu, 12 Dec 2024 11:31:21 +0100 Subject: [PATCH] working version --- org/qmckl_forces.org | 4 ++-- org/qmckl_jastrow_champ.org | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/org/qmckl_forces.org b/org/qmckl_forces.org index de99778..d8fc1b1 100644 --- a/org/qmckl_forces.org +++ b/org/qmckl_forces.org @@ -3679,8 +3679,8 @@ for (int nw = 0; nw < walk_num; nw++){ for (int nw = 0; nw < walk_num; nw++){ for (int a = 0; a < nucl_num; a++) { for (int k = 0; k < 3; k++){ - printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]); - printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]); + //printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]); + //printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]); assert(fabs(finite_difference_force_een_l_sum[nw][a][k] - forces_jastrow_een_l[nw][k][a]) < 1.e-8); } } diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org index f894908..58bbc43 100644 --- a/org/qmckl_jastrow_champ.org +++ b/org/qmckl_jastrow_champ.org @@ -5618,7 +5618,7 @@ function qmckl_compute_en_distance_rescaled_gl_doc(context, elec_num, nucl_num, real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3) - real (c_double ) , intent(in) :: nucl_coord(elec_num,3) + real (c_double ) , intent(in) :: nucl_coord(nucl_num,3) real (c_double ) , intent(out) :: en_distance_rescaled_gl(4,elec_num,nucl_num,walk_num) integer(qmckl_exit_code) :: info