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Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/DarkSide/reactionField.F90 (file contents):
Revision 1879 by gezelter, Thu Dec 9 20:43:05 2004 UTC vs.
Revision 1880 by tim, Thu Dec 9 23:15:16 2004 UTC

# Line 128 | Line 128 | contains
128        
129   #ifdef IS_MPI
130      me1 = atid_Row(atom1)
131 <    ul1(1) = eFrame_Row(7,atom1)
132 <    ul1(2) = eFrame_Row(8,atom1)
131 >    ul1(1) = eFrame_Row(3,atom1)
132 >    ul1(2) = eFrame_Row(6,atom1)
133      ul1(3) = eFrame_Row(9,atom1)
134      
135      me2 = atid_Col(atom2)
136 <    ul2(1) = eFrame_Col(7,atom2)
137 <    ul2(2) = eFrame_Col(8,atom2)
136 >    ul2(1) = eFrame_Col(3,atom2)
137 >    ul2(2) = eFrame_Col(6,atom2)
138      ul2(3) = eFrame_Col(9,atom2)
139   #else
140      me1 = atid(atom1)
141 <    ul1(1) = eFrame(7,atom1)
142 <    ul1(2) = eFrame(8,atom1)
141 >    ul1(1) = eFrame(3,atom1)
142 >    ul1(2) = eFrame(6,atom1)
143      ul1(3) = eFrame(9,atom1)
144      
145      me2 = atid(atom2)
146 <    ul2(1) = eFrame(7,atom2)
147 <    ul2(2) = eFrame(8,atom2)
146 >    ul2(1) = eFrame(3,atom2)
147 >    ul2(2) = eFrame(6,atom2)
148      ul2(3) = eFrame(9,atom2)
149   #endif
150      
# Line 180 | Line 180 | contains
180      real(kind=dp), dimension(9,nLocal) :: eFrame
181      
182      !! should work for both MPI and non-MPI version since this is not pairwise.
183 <    rf(1,atom1) = rf(1,atom1) + eFrame(7,atom1)*mu1
184 <    rf(2,atom1) = rf(2,atom1) + eFrame(8,atom1)*mu1
183 >    rf(1,atom1) = rf(1,atom1) + eFrame(3,atom1)*mu1
184 >    rf(2,atom1) = rf(2,atom1) + eFrame(6,atom1)*mu1
185      rf(3,atom1) = rf(3,atom1) + eFrame(9,atom1)*mu1
186          
187      return
# Line 217 | Line 217 | contains
217      
218      ! The torque contribution is dipole cross reaction_field  
219  
220 <    t(1,a1) = t(1,a1) + pre*mu1*(eFrame(8,a1)*rf(3,a1) - eFrame(9,a1)*rf(2,a1))
221 <    t(2,a1) = t(2,a1) + pre*mu1*(eFrame(9,a1)*rf(1,a1) - eFrame(7,a1)*rf(3,a1))
222 <    t(3,a1) = t(3,a1) + pre*mu1*(eFrame(7,a1)*rf(2,a1) - eFrame(8,a1)*rf(1,a1))
220 >    t(1,a1) = t(1,a1) + pre*mu1*(eFrame(6,a1)*rf(3,a1) - eFrame(9,a1)*rf(2,a1))
221 >    t(2,a1) = t(2,a1) + pre*mu1*(eFrame(9,a1)*rf(1,a1) - eFrame(3,a1)*rf(3,a1))
222 >    t(3,a1) = t(3,a1) + pre*mu1*(eFrame(3,a1)*rf(2,a1) - eFrame(6,a1)*rf(1,a1))
223      
224      ! the potential contribution is -1/2 dipole dot reaction_field
225      
226      if (do_pot) then
227         rfpot = rfpot - 0.5d0 * pre * mu1 * &
228 <            (rf(1,a1)*eFrame(7,a1) + rf(2,a1)*eFrame(8,a1) + rf(3,a1)*eFrame(9,a1))
228 >            (rf(1,a1)*eFrame(3,a1) + rf(2,a1)*eFrame(6,a1) + rf(3,a1)*eFrame(9,a1))
229      endif
230  
231      return
# Line 274 | Line 274 | contains
274        
275   #ifdef IS_MPI
276         me1 = atid_Row(atom1)
277 <       ul1(1) = eFrame_Row(7,atom1)
278 <       ul1(2) = eFrame_Row(8,atom1)
277 >       ul1(1) = eFrame_Row(3,atom1)
278 >       ul1(2) = eFrame_Row(6,atom1)
279         ul1(3) = eFrame_Row(9,atom1)
280        
281         me2 = atid_Col(atom2)
282 <       ul2(1) = eFrame_Col(7,atom2)
283 <       ul2(2) = eFrame_Col(8,atom2)
282 >       ul2(1) = eFrame_Col(3,atom2)
283 >       ul2(2) = eFrame_Col(6,atom2)
284         ul2(3) = eFrame_Col(9,atom2)
285   #else
286         me1 = atid(atom1)
287 <       ul1(1) = eFrame(7,atom1)
288 <       ul1(2) = eFrame(8,atom1)
287 >       ul1(1) = eFrame(3,atom1)
288 >       ul1(2) = eFrame(6,atom1)
289         ul1(3) = eFrame(9,atom1)
290        
291         me2 = atid(atom2)
292 <       ul2(1) = eFrame(7,atom2)
293 <       ul2(2) = eFrame(8,atom2)
292 >       ul2(1) = eFrame(3,atom2)
293 >       ul2(2) = eFrame(6,atom2)
294         ul2(3) = eFrame(9,atom2)
295   #endif
296        

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