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Added proper indices to drift vector. #41

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v1j4y 2021-10-27 00:26:44 +02:00
parent 1a3d37633a
commit 466bd8c171
1 changed files with 6 additions and 3 deletions
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org/qmckl_local_energy.org
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@ -1558,11 +1558,14 @@ integer function qmckl_compute_drift_vector_f(context, walk_num, &
do imo = 1, beta_num
do ielec = 1, beta_num
mo_id = mo_index_beta(imo, iwalk, idet)
r_drift(1,ielec,iwalk) = r_drift(1,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
r_drift(1,alpha_num + ielec,iwalk) = r_drift(1,alpha_num + ielec,iwalk) + &
2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, alpha_num + ielec, 2)
r_drift(2,ielec,iwalk) = r_drift(2,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
r_drift(2,alpha_num + ielec,iwalk) = r_drift(2,alpha_num + ielec,iwalk) + &
2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, alpha_num + ielec, 3)
r_drift(3,ielec,iwalk) = r_drift(3,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
r_drift(3,alpha_num + ielec,iwalk) = r_drift(3,alpha_num + ielec,iwalk) + &
2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, alpha_num + ielec, 4)
end do
end do