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Merge branch 'master' of github.com:TREX-CoE/qmckl
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@ -2493,7 +2493,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
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integer*8 , intent(in) :: walk_num
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
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double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
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double precision , intent(in) :: nucl_coord(nucl_num,3)
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double precision , intent(in) :: nucl_coord(nucl_num,3)
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double precision , intent(out) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)
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double precision , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
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integer*8 :: k
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integer*8 :: k
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@ -2529,7 +2529,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
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info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
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info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
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elec_coord(1,k,1), elec_num*walk_num, &
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elec_coord(1,k,1), elec_num*walk_num, &
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nucl_coord, nucl_num, &
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nucl_coord, nucl_num, &
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en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en)
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en_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_en)
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if (info /= QMCKL_SUCCESS) then
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if (info /= QMCKL_SUCCESS) then
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exit
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exit
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endif
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endif
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@ -1645,9 +1645,9 @@ end function qmckl_compute_drift_vector_f
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#+begin_src c :tangle (eval c_test) :exports none
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#+begin_src c :tangle (eval c_test) :exports none
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// Calculate the Drift vector
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// Calculate the Drift vector
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double drift_vector[walk_num][3];
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double drift_vector[walk_num][elec_num][3];
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rc = qmckl_get_drift_vector(context, &(drift_vector[0][0]));
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rc = qmckl_get_drift_vector(context, &(drift_vector[0][0][0]));
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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#+end_src
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#+end_src
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* End of files :noexport:
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* End of files :noexport:
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