From ad9ae8daf9e05301473f45a41376f9dd3c1100f8 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Thu, 28 Oct 2021 13:00:20 +0200 Subject: [PATCH] Removed debug print from local energy. #41 --- org/qmckl_local_energy.org | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index 7076b31..a386d01 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -378,7 +378,7 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) { | ~double~ | ~det_value_alpha[det_num_alpha][walk_num]~ | in | Det of wavefunction | | ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | in | Det of wavefunction | | ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det | - | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | + | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | | ~double~ | ~e_kin[walk_num]~ | out | Kinetic energy | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -994,7 +994,6 @@ integer function qmckl_compute_potential_energy_f(context, walk_num, & endif e_pot = 0.0d0 + repulsion - print *,repulsion do iwalk = 1, walk_num e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) + en_pot(iwalk) end do @@ -1486,7 +1485,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) { | ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det | - | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | + | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | | ~double~ | ~r_drift[walk_num][elec_num][3]~ | out | Kinetic energy | #+begin_src f90 :comments org :tangle (eval f) :noweb yes