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root/group/branches/new_design/OOPSE-4/src/UseTheForce/DarkSide/reactionField.F90
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Comparing branches/new_design/OOPSE-4/src/UseTheForce/DarkSide/reactionField.F90 (file contents):
Revision 1875, Thu Oct 28 22:34:02 2004 UTC vs.
Revision 1876 by gezelter, Thu Dec 9 20:43:05 2004 UTC

# Line 97 | Line 97 | contains
97      
98    end subroutine createMomentMap  
99  
100 <  subroutine accumulate_rf(atom1, atom2, rij, u_l, taper)
100 >  subroutine accumulate_rf(atom1, atom2, rij, eFrame, taper)
101  
102      integer, intent(in) :: atom1, atom2
103      real (kind = dp), intent(in) :: rij
104 <    real (kind = dp), dimension(3,nLocal) :: u_l    
104 >    real (kind = dp), dimension(9,nLocal) :: eFrame
105  
106      integer :: me1, me2
107      real (kind = dp), intent(in) :: taper
# Line 128 | Line 128 | contains
128        
129   #ifdef IS_MPI
130      me1 = atid_Row(atom1)
131 <    ul1(1) = u_l_Row(1,atom1)
132 <    ul1(2) = u_l_Row(2,atom1)
133 <    ul1(3) = u_l_Row(3,atom1)
131 >    ul1(1) = eFrame_Row(7,atom1)
132 >    ul1(2) = eFrame_Row(8,atom1)
133 >    ul1(3) = eFrame_Row(9,atom1)
134      
135      me2 = atid_Col(atom2)
136 <    ul2(1) = u_l_Col(1,atom2)
137 <    ul2(2) = u_l_Col(2,atom2)
138 <    ul2(3) = u_l_Col(3,atom2)
136 >    ul2(1) = eFrame_Col(7,atom2)
137 >    ul2(2) = eFrame_Col(8,atom2)
138 >    ul2(3) = eFrame_Col(9,atom2)
139   #else
140      me1 = atid(atom1)
141 <    ul1(1) = u_l(1,atom1)
142 <    ul1(2) = u_l(2,atom1)
143 <    ul1(3) = u_l(3,atom1)
141 >    ul1(1) = eFrame(7,atom1)
142 >    ul1(2) = eFrame(8,atom1)
143 >    ul1(3) = eFrame(9,atom1)
144      
145      me2 = atid(atom2)
146 <    ul2(1) = u_l(1,atom2)
147 <    ul2(2) = u_l(2,atom2)
148 <    ul2(3) = u_l(3,atom2)
146 >    ul2(1) = eFrame(7,atom2)
147 >    ul2(2) = eFrame(8,atom2)
148 >    ul2(3) = eFrame(9,atom2)
149   #endif
150      
151      mu1 = MomentMap(me1)%dipole_moment
# Line 173 | Line 173 | contains
173      return  
174    end subroutine accumulate_rf
175  
176 <  subroutine accumulate_self_rf(atom1, mu1, u_l)
176 >  subroutine accumulate_self_rf(atom1, mu1, eFrame)
177      
178      integer, intent(in) :: atom1
179      real(kind=dp), intent(in) :: mu1
180 <    real(kind=dp), dimension(3,nLocal) :: u_l
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) + u_l(1,atom1)*mu1
184 <    rf(2,atom1) = rf(2,atom1) + u_l(2,atom1)*mu1
185 <    rf(3,atom1) = rf(3,atom1) + u_l(3,atom1)*mu1
183 >    rf(1,atom1) = rf(1,atom1) + eFrame(7,atom1)*mu1
184 >    rf(2,atom1) = rf(2,atom1) + eFrame(8,atom1)*mu1
185 >    rf(3,atom1) = rf(3,atom1) + eFrame(9,atom1)*mu1
186          
187      return
188    end subroutine accumulate_self_rf
189    
190 <  subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot)
190 >  subroutine reaction_field_final(a1, mu1, eFrame, rfpot, t, do_pot)
191              
192      integer, intent(in) :: a1
193      real (kind=dp), intent(in) :: mu1
194      real (kind=dp), intent(inout) :: rfpot
195      logical, intent(in) :: do_pot
196 <    real (kind = dp), dimension(3,nLocal) :: u_l    
196 >    real (kind = dp), dimension(9,nLocal) :: eFrame
197      real (kind = dp), dimension(3,nLocal) :: t
198  
199      integer :: localError
# 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*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1))
221 <    t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1))
222 <    t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1))
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))
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)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1))
228 >            (rf(1,a1)*eFrame(7,a1) + rf(2,a1)*eFrame(8,a1) + rf(3,a1)*eFrame(9,a1))
229      endif
230  
231      return
232    end subroutine reaction_field_final
233    
234 <  subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, taper, f, fpair)
234 >  subroutine rf_correct_forces(atom1, atom2, d, rij, eFrame, taper, f, fpair)
235      
236      integer, intent(in) :: atom1, atom2
237      real(kind=dp), dimension(3), intent(in) :: d
238      real(kind=dp), intent(in) :: rij, taper
239 <    real( kind = dp ), dimension(3,nLocal) :: u_l
239 >    real( kind = dp ), dimension(9,nLocal) :: eFrame
240      real( kind = dp ), dimension(3,nLocal) :: f
241      real( kind = dp ), dimension(3), intent(inout) :: fpair
242      
# Line 274 | Line 274 | contains
274        
275   #ifdef IS_MPI
276         me1 = atid_Row(atom1)
277 <       ul1(1) = u_l_Row(1,atom1)
278 <       ul1(2) = u_l_Row(2,atom1)
279 <       ul1(3) = u_l_Row(3,atom1)
277 >       ul1(1) = eFrame_Row(7,atom1)
278 >       ul1(2) = eFrame_Row(8,atom1)
279 >       ul1(3) = eFrame_Row(9,atom1)
280        
281         me2 = atid_Col(atom2)
282 <       ul2(1) = u_l_Col(1,atom2)
283 <       ul2(2) = u_l_Col(2,atom2)
284 <       ul2(3) = u_l_Col(3,atom2)
282 >       ul2(1) = eFrame_Col(7,atom2)
283 >       ul2(2) = eFrame_Col(8,atom2)
284 >       ul2(3) = eFrame_Col(9,atom2)
285   #else
286         me1 = atid(atom1)
287 <       ul1(1) = u_l(1,atom1)
288 <       ul1(2) = u_l(2,atom1)
289 <       ul1(3) = u_l(3,atom1)
287 >       ul1(1) = eFrame(7,atom1)
288 >       ul1(2) = eFrame(8,atom1)
289 >       ul1(3) = eFrame(9,atom1)
290        
291         me2 = atid(atom2)
292 <       ul2(1) = u_l(1,atom2)
293 <       ul2(2) = u_l(2,atom2)
294 <       ul2(3) = u_l(3,atom2)
292 >       ul2(1) = eFrame(7,atom2)
293 >       ul2(2) = eFrame(8,atom2)
294 >       ul2(3) = eFrame(9,atom2)
295   #endif
296        
297         mu1 = MomentMap(me1)%dipole_moment

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