149 |
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150 |
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151 |
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#ifdef IS_MPI |
152 |
< |
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
153 |
< |
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
154 |
< |
f_Row(3,atom1) = f_Row(3,atom1) - dudz |
152 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
153 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
154 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
155 |
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156 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + dudx |
157 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + dudy |
158 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
156 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
157 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
158 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
159 |
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160 |
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t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
161 |
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t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
165 |
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t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
166 |
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t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
167 |
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#else |
168 |
< |
f(1,atom1) = f(1,atom1) - dudx |
169 |
< |
f(2,atom1) = f(2,atom1) - dudy |
170 |
< |
f(3,atom1) = f(3,atom1) - dudz |
168 |
> |
f(1,atom1) = f(1,atom1) + dudx |
169 |
> |
f(2,atom1) = f(2,atom1) + dudy |
170 |
> |
f(3,atom1) = f(3,atom1) + dudz |
171 |
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172 |
< |
f(1,atom2) = f(1,atom2) + dudx |
173 |
< |
f(2,atom2) = f(2,atom2) + dudy |
174 |
< |
f(3,atom2) = f(3,atom2) + dudz |
172 |
> |
f(1,atom2) = f(1,atom2) - dudx |
173 |
> |
f(2,atom2) = f(2,atom2) - dudy |
174 |
> |
f(3,atom2) = f(3,atom2) - dudz |
175 |
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176 |
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t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
177 |
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t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |