Add full stress calculation
Added calculation for the full stress tensor
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@ -222,6 +222,25 @@ contains
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disp_force(3, ia_glob) = disp_force(3, ia_glob) + emp_energy * emp_force * unit_vec_z
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if(flag_stress) then
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if(flag_full_stress) then
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! NB force direction is set by unit_vec so tracks first index
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disp_stress(1,1) = disp_stress(1,1) + emp_energy * emp_force &
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* rijx * unit_vec_x
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disp_stress(1,2) = disp_stress(1,2) + emp_energy * emp_force &
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* rijy * unit_vec_x
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disp_stress(1,3) = disp_stress(1,3) + emp_energy * emp_force &
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* rijz * unit_vec_x
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disp_stress(2,1) = disp_stress(2,1) + emp_energy * emp_force &
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* rijx * unit_vec_y
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disp_stress(2,2) = disp_stress(2,2) + emp_energy * emp_force &
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* rijy * unit_vec_y
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disp_stress(2,3) = disp_stress(2,3) + emp_energy * emp_force &
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* rijz * unit_vec_y
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disp_stress(3,1) = disp_stress(3,1) + emp_energy * emp_force &
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* rijx * unit_vec_z
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disp_stress(3,2) = disp_stress(3,2) + emp_energy * emp_force &
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* rijy * unit_vec_z
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disp_stress(3,3) = disp_stress(3,3) + emp_energy * emp_force &
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* rijz * unit_vec_z
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else
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disp_stress(1,1) = disp_stress(1,1) + emp_energy * emp_force &
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* rijx * unit_vec_x
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