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Removed debug print from local energy. #41

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v1j4y 2021-10-28 13:00:20 +02:00
parent 1d9d6b0f65
commit ad9ae8daf9
1 changed files with 2 additions and 3 deletions
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@ -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