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Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e
Fix bug in calculation of en_distance_rescaled_deriv_e.
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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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