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root/group/trunk/OOPSE/libmdtools/calc_dipole_dipole.F90
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Comparing trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 (file contents):
Revision 945 by gezelter, Thu Jan 15 01:14:55 2004 UTC vs.
Revision 1150 by gezelter, Fri May 7 21:35:05 2004 UTC

# Line 75 | Line 75 | contains
75      
76      haveMomentMap = .true.
77      
78 <  end subroutine createMomentMap
78 >  end subroutine createMomentMap
79    
80 <  
81 <  subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, &
82 <       do_pot, do_stress)
80 >  subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, &
81 >       u_l, f, t, do_pot, do_stress)
82      
83      logical :: do_pot, do_stress
84  
# Line 89 | Line 88 | contains
88      real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5
89      real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z
90      real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2
91 <    real(kind=dp) :: taper, dtdr, vterm
91 >    real(kind=dp) :: sw, vpair, vterm
92  
93      real( kind = dp ) :: pot
94      real( kind = dp ), dimension(3) :: d
# Line 138 | Line 137 | contains
137  
138      mu1 = MomentMap(me1)%dipole_moment
139      mu2 = MomentMap(me2)%dipole_moment
140 <
141 <    if (rij.le.ecr) then
142 <      
143 <       if (rij.lt.rt) then
144 <          taper = 1.0d0
145 <          dtdr = 0.0d0
146 <       else
147 <          taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3)
148 <          dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3)
149 <       endif
150 <      
151 <       r3 = r2*rij
152 <       r5 = r3*r2
153 <      
154 <       rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3)
155 <       rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3)
156 <       u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3)
158 <      
159 <       dip2 = pre * mu1 * mu2
160 <       dfact1 = 3.0d0*dip2 / r2
161 <       dfact2 = 3.0d0*dip2 / r5
162 <      
163 <       vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5))
164 <      
165 <       if (do_pot) then
140 >    
141 >    r3 = r2*rij
142 >    r5 = r3*r2
143 >    
144 >    rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3)
145 >    rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3)
146 >    u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3)
147 >    
148 >    dip2 = pre * mu1 * mu2
149 >    dfact1 = 3.0d0*dip2 / r2
150 >    dfact2 = 3.0d0*dip2 / r5
151 >    
152 >    vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5))
153 >    
154 >    vpair = vpair + vterm*sw
155 >    
156 >    if (do_pot) then
157   #ifdef IS_MPI
158 <          pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper
159 <          pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper
158 >       pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*sw
159 >       pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*sw
160   #else
161 <          pot = pot + vterm*taper
161 >       pot = pot + vterm*sw
162   #endif
163 <       endif
164 <      
165 <       dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - &
166 <            (5.0d0*(rdotu1*rdotu2)/r5)) -  &
167 <            dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*taper + &
168 <            vterm*dtdr*d(1)/rij
169 <      
170 <       dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - &
171 <            (5.0d0*(rdotu1*rdotu2)/r5)) -  &
172 <            dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*taper + &
173 <            vterm*dtdr*d(2)/rij
174 <      
175 <       dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - &
176 <            (5.0d0*(rdotu1*rdotu2)/r5)) -  &
177 <            dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper +  &
178 <            vterm*dtdr*d(3)/rij
179 <
180 <       dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper
181 <       dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper
182 <       dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper
183 <
184 <       dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper
185 <       dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper
195 <       dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper
196 <      
197 <
163 >    endif
164 >    
165 >    dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - &
166 >         (5.0d0*(rdotu1*rdotu2)/r5)) -  &
167 >            dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*sw
168 >    
169 >    dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - &
170 >         (5.0d0*(rdotu1*rdotu2)/r5)) -  &
171 >            dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*sw
172 >    
173 >    dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - &
174 >         (5.0d0*(rdotu1*rdotu2)/r5)) -  &
175 >         dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*sw
176 >    
177 >    dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*sw
178 >    dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*sw
179 >    dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*sw
180 >    
181 >    dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*sw
182 >    dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*sw
183 >    dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*sw
184 >    
185 >    
186   #ifdef IS_MPI
187 <       f_Row(1,atom1) = f_Row(1,atom1) + dudx
188 <       f_Row(2,atom1) = f_Row(2,atom1) + dudy
189 <       f_Row(3,atom1) = f_Row(3,atom1) + dudz
190 <
191 <       f_Col(1,atom2) = f_Col(1,atom2) - dudx
192 <       f_Col(2,atom2) = f_Col(2,atom2) - dudy
193 <       f_Col(3,atom2) = f_Col(3,atom2) - dudz
194 <      
195 <       t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
196 <       t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
197 <       t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
198 <      
199 <       t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
200 <       t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
201 <       t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
187 >    f_Row(1,atom1) = f_Row(1,atom1) + dudx
188 >    f_Row(2,atom1) = f_Row(2,atom1) + dudy
189 >    f_Row(3,atom1) = f_Row(3,atom1) + dudz
190 >    
191 >    f_Col(1,atom2) = f_Col(1,atom2) - dudx
192 >    f_Col(2,atom2) = f_Col(2,atom2) - dudy
193 >    f_Col(3,atom2) = f_Col(3,atom2) - dudz
194 >    
195 >    t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
196 >    t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
197 >    t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
198 >    
199 >    t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
200 >    t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
201 >    t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
202   #else
203 <       f(1,atom1) = f(1,atom1) + dudx
204 <       f(2,atom1) = f(2,atom1) + dudy
205 <       f(3,atom1) = f(3,atom1) + dudz
206 <      
207 <       f(1,atom2) = f(1,atom2) - dudx
208 <       f(2,atom2) = f(2,atom2) - dudy
209 <       f(3,atom2) = f(3,atom2) - dudz
210 <      
211 <       t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
212 <       t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
213 <       t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
214 <      
215 <       t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
216 <       t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
217 <       t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
203 >    f(1,atom1) = f(1,atom1) + dudx
204 >    f(2,atom1) = f(2,atom1) + dudy
205 >    f(3,atom1) = f(3,atom1) + dudz
206 >    
207 >    f(1,atom2) = f(1,atom2) - dudx
208 >    f(2,atom2) = f(2,atom2) - dudy
209 >    f(3,atom2) = f(3,atom2) - dudz
210 >    
211 >    t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
212 >    t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
213 >    t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
214 >    
215 >    t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
216 >    t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
217 >    t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
218   #endif
219 <
220 <       if (do_stress) then          
221 <
219 >    
220 >    if (do_stress) then          
221 >      
222   #ifdef IS_MPI
223 <          id1 = tagRow(atom1)
224 <          id2 = tagColumn(atom2)
223 >       id1 = tagRow(atom1)
224 >       id2 = tagColumn(atom2)
225   #else
226 <          id1 = atom1
227 <          id2 = atom2
226 >       id1 = atom1
227 >       id2 = atom2
228   #endif                
229 <          if (molMembershipList(id1) .ne. molMembershipList(id2)) then
230 <
231 <             ! because the d vector is the rj - ri vector, and
232 <             ! because dudx, dudy, dudz are the (positive) force on
233 <             ! atom i (negative on atom j) we need a negative sign here:
234 <
235 <             tau_Temp(1) = tau_Temp(1) - d(1) * dudx
236 <             tau_Temp(2) = tau_Temp(2) - d(1) * dudy
237 <             tau_Temp(3) = tau_Temp(3) - d(1) * dudz
238 <             tau_Temp(4) = tau_Temp(4) - d(2) * dudx
239 <             tau_Temp(5) = tau_Temp(5) - d(2) * dudy
240 <             tau_Temp(6) = tau_Temp(6) - d(2) * dudz
241 <             tau_Temp(7) = tau_Temp(7) - d(3) * dudx
242 <             tau_Temp(8) = tau_Temp(8) - d(3) * dudy
243 <             tau_Temp(9) = tau_Temp(9) - d(3) * dudz
244 <
245 <             virial_Temp = virial_Temp + &
246 <                  (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
247 <
260 <          endif          
229 >       if (molMembershipList(id1) .ne. molMembershipList(id2)) then
230 >          
231 >          ! because the d vector is the rj - ri vector, and
232 >          ! because dudx, dudy, dudz are the (positive) force on
233 >          ! atom i (negative on atom j) we need a negative sign here:
234 >          
235 >          tau_Temp(1) = tau_Temp(1) - d(1) * dudx
236 >          tau_Temp(2) = tau_Temp(2) - d(1) * dudy
237 >          tau_Temp(3) = tau_Temp(3) - d(1) * dudz
238 >          tau_Temp(4) = tau_Temp(4) - d(2) * dudx
239 >          tau_Temp(5) = tau_Temp(5) - d(2) * dudy
240 >          tau_Temp(6) = tau_Temp(6) - d(2) * dudz
241 >          tau_Temp(7) = tau_Temp(7) - d(3) * dudx
242 >          tau_Temp(8) = tau_Temp(8) - d(3) * dudy
243 >          tau_Temp(9) = tau_Temp(9) - d(3) * dudz
244 >          
245 >          virial_Temp = virial_Temp + &
246 >               (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
247 >          
248         endif
262 –      
249      endif
250      
251      return

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