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Removed debug print. #41
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@ -412,16 +412,6 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
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return
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return
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endif
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endif
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print *,"Size of mo_vgl=",size(mo_vgl)
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print *,"Size of mo_index_alpha=",size(mo_index_alpha)
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print *,"Size of mo_index_beta=",size(mo_index_beta)
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print *,"Size of det_adj_matrix_alpha=",size(det_adj_matrix_alpha)
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print *,"Size of det_adj_matrix_beta=",size(det_adj_matrix_beta)
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print *,"num_alpha = ",alpha_num
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print *,"num_beta = ",beta_num
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print *,"det_num_alpha = ",det_num_alpha
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print *,"det_num_beta = ",det_num_beta
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print *,"walk_num = ",walk_num
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e_kin = 0.0d0
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e_kin = 0.0d0
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do idet = 1, det_num_alpha
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do idet = 1, det_num_alpha
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do iwalk = 1, walk_num
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do iwalk = 1, walk_num
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@ -437,7 +427,6 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
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do imo = 1, beta_num
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do imo = 1, beta_num
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do ielec = 1, beta_num
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do ielec = 1, beta_num
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mo_id = mo_index_beta(ielec, iwalk, idet)
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mo_id = mo_index_beta(ielec, iwalk, idet)
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print *,mo_id, imo, ielec, iwalk, idet
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e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet)
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e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet)
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! mo_vgl(mo_id, ielec, 5)
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! mo_vgl(mo_id, ielec, 5)
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end do
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end do
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