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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 1192 by gezelter, Mon May 24 21:03:30 2004 UTC

# Line 12 | Line 12 | module dipole_dipole
12    implicit none
13  
14    PRIVATE
15 <  real(kind=dp), save :: ecr = 0.0
16 <  real(kind=dp), save :: rt  = 0.0
17 <   real(kind=dp), save :: pre = 0.0
18 <  logical, save :: haveCutoffs = .false.
15 >
16 >  real(kind=dp), parameter :: pre = 14.38362_dp
17    logical, save :: haveMomentMap = .false.
18  
21 –  public::setCutoffsDipole
19    public::do_dipole_pair
20  
21    type :: MomentList
# Line 28 | Line 25 | contains
25    type(MomentList), dimension(:),allocatable :: MomentMap
26  
27   contains
31 –    
32 –  subroutine setCutoffsDipole(this_ecr, this_rt)
33 –    real(kind=dp), intent(in) :: this_ecr, this_rt
34 –    ecr = this_ecr
35 –    rt = this_rt    
28  
37 –      ! pre converts from mu in units of debye to kcal/mol
38 –    pre = 14.38362_dp
39 –
40 –    haveCutoffs = .true.
41 –    
42 –    return
43 –  end subroutine setCutoffsDipole
44 –
29    subroutine createMomentMap(status)
30      integer :: nAtypes
31      integer :: status
# Line 75 | Line 59 | contains
59      
60      haveMomentMap = .true.
61      
62 <  end subroutine createMomentMap
62 >  end subroutine createMomentMap
63    
64 <  
65 <  subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, &
82 <       do_pot, do_stress)
64 >  subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
65 >       pot, u_l, f, t, do_pot)
66      
67 <    logical :: do_pot, do_stress
67 >    logical :: do_pot
68  
69      integer atom1, atom2, me1, me2, id1, id2
70      integer :: localError
# Line 89 | Line 72 | contains
72      real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5
73      real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z
74      real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2
75 <    real(kind=dp) :: taper, dtdr, vterm
75 >    real(kind=dp) :: sw, vpair, vterm
76  
77      real( kind = dp ) :: pot
78 <    real( kind = dp ), dimension(3) :: d
78 >    real( kind = dp ), dimension(3) :: d, fpair
79      real( kind = dp ), dimension(3,nLocal) :: u_l
80      real( kind = dp ), dimension(3,nLocal) :: f
81      real( kind = dp ), dimension(3,nLocal) :: t
# Line 100 | Line 83 | contains
83      real (kind = dp), dimension(3) :: ul1
84      real (kind = dp), dimension(3) :: ul2
85  
103 –    if (.not. haveCutoffs) then
104 –       write(default_error,*) 'Dipole-dipole does not have cutoffs set!'
105 –       return
106 –    endif
107 –
86      if (.not.haveMomentMap) then
87         localError = 0
88         call createMomentMap(localError)
# Line 138 | Line 116 | contains
116  
117      mu1 = MomentMap(me1)%dipole_moment
118      mu2 = MomentMap(me2)%dipole_moment
119 <
120 <    if (rij.le.ecr) then
121 <      
122 <       if (rij.lt.rt) then
123 <          taper = 1.0d0
124 <          dtdr = 0.0d0
125 <       else
126 <          taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3)
127 <          dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3)
128 <       endif
129 <      
130 <       r3 = r2*rij
131 <       r5 = r3*r2
132 <      
133 <       rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3)
134 <       rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3)
135 <       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
119 >    
120 >    r3 = r2*rij
121 >    r5 = r3*r2
122 >    
123 >    rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3)
124 >    rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3)
125 >    u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3)
126 >    
127 >    dip2 = pre * mu1 * mu2
128 >    dfact1 = 3.0d0*dip2 / r2
129 >    dfact2 = 3.0d0*dip2 / r5
130 >    
131 >    vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5))
132 >    
133 >    vpair = vpair + vterm
134 >    
135 >    if (do_pot) then
136   #ifdef IS_MPI
137 <          pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper
138 <          pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper
137 >       pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*sw
138 >       pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*sw
139   #else
140 <          pot = pot + vterm*taper
140 >       pot = pot + vterm*sw
141   #endif
142 <       endif
143 <      
144 <       dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - &
145 <            (5.0d0*(rdotu1*rdotu2)/r5)) -  &
146 <            dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*taper + &
147 <            vterm*dtdr*d(1)/rij
148 <      
149 <       dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - &
150 <            (5.0d0*(rdotu1*rdotu2)/r5)) -  &
151 <            dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*taper + &
152 <            vterm*dtdr*d(2)/rij
153 <      
154 <       dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - &
155 <            (5.0d0*(rdotu1*rdotu2)/r5)) -  &
156 <            dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper +  &
157 <            vterm*dtdr*d(3)/rij
158 <
159 <       dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper
160 <       dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper
161 <       dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper
162 <
163 <       dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper
164 <       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 <
142 >    endif
143 >    
144 >    dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - &
145 >         (5.0d0*(rdotu1*rdotu2)/r5)) -  &
146 >            dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*sw
147 >    
148 >    dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - &
149 >         (5.0d0*(rdotu1*rdotu2)/r5)) -  &
150 >            dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*sw
151 >    
152 >    dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - &
153 >         (5.0d0*(rdotu1*rdotu2)/r5)) -  &
154 >         dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*sw
155 >    
156 >    dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*sw
157 >    dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*sw
158 >    dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*sw
159 >    
160 >    dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*sw
161 >    dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*sw
162 >    dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*sw
163 >    
164 >    
165   #ifdef IS_MPI
166 <       f_Row(1,atom1) = f_Row(1,atom1) + dudx
167 <       f_Row(2,atom1) = f_Row(2,atom1) + dudy
168 <       f_Row(3,atom1) = f_Row(3,atom1) + dudz
169 <
170 <       f_Col(1,atom2) = f_Col(1,atom2) - dudx
171 <       f_Col(2,atom2) = f_Col(2,atom2) - dudy
172 <       f_Col(3,atom2) = f_Col(3,atom2) - dudz
173 <      
174 <       t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
175 <       t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
176 <       t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
177 <      
178 <       t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
179 <       t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
180 <       t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
166 >    f_Row(1,atom1) = f_Row(1,atom1) + dudx
167 >    f_Row(2,atom1) = f_Row(2,atom1) + dudy
168 >    f_Row(3,atom1) = f_Row(3,atom1) + dudz
169 >    
170 >    f_Col(1,atom2) = f_Col(1,atom2) - dudx
171 >    f_Col(2,atom2) = f_Col(2,atom2) - dudy
172 >    f_Col(3,atom2) = f_Col(3,atom2) - dudz
173 >    
174 >    t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
175 >    t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
176 >    t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
177 >    
178 >    t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
179 >    t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
180 >    t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
181   #else
182 <       f(1,atom1) = f(1,atom1) + dudx
183 <       f(2,atom1) = f(2,atom1) + dudy
184 <       f(3,atom1) = f(3,atom1) + dudz
185 <      
186 <       f(1,atom2) = f(1,atom2) - dudx
187 <       f(2,atom2) = f(2,atom2) - dudy
188 <       f(3,atom2) = f(3,atom2) - dudz
189 <      
190 <       t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
191 <       t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
192 <       t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
193 <      
194 <       t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
195 <       t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
196 <       t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
182 >    f(1,atom1) = f(1,atom1) + dudx
183 >    f(2,atom1) = f(2,atom1) + dudy
184 >    f(3,atom1) = f(3,atom1) + dudz
185 >    
186 >    f(1,atom2) = f(1,atom2) - dudx
187 >    f(2,atom2) = f(2,atom2) - dudy
188 >    f(3,atom2) = f(3,atom2) - dudz
189 >    
190 >    t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
191 >    t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
192 >    t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
193 >    
194 >    t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
195 >    t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
196 >    t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
197   #endif
198 <
232 <       if (do_stress) then          
233 <
198 >    
199   #ifdef IS_MPI
200 <          id1 = tagRow(atom1)
201 <          id2 = tagColumn(atom2)
200 >    id1 = tagRow(atom1)
201 >    id2 = tagColumn(atom2)
202   #else
203 <          id1 = atom1
204 <          id2 = atom2
205 < #endif                
241 <          if (molMembershipList(id1) .ne. molMembershipList(id2)) then
203 >    id1 = atom1
204 >    id2 = atom2
205 > #endif
206  
207 <             ! because the d vector is the rj - ri vector, and
244 <             ! because dudx, dudy, dudz are the (positive) force on
245 <             ! atom i (negative on atom j) we need a negative sign here:
246 <
247 <             tau_Temp(1) = tau_Temp(1) - d(1) * dudx
248 <             tau_Temp(2) = tau_Temp(2) - d(1) * dudy
249 <             tau_Temp(3) = tau_Temp(3) - d(1) * dudz
250 <             tau_Temp(4) = tau_Temp(4) - d(2) * dudx
251 <             tau_Temp(5) = tau_Temp(5) - d(2) * dudy
252 <             tau_Temp(6) = tau_Temp(6) - d(2) * dudz
253 <             tau_Temp(7) = tau_Temp(7) - d(3) * dudx
254 <             tau_Temp(8) = tau_Temp(8) - d(3) * dudy
255 <             tau_Temp(9) = tau_Temp(9) - d(3) * dudz
256 <
257 <             virial_Temp = virial_Temp + &
258 <                  (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
259 <
260 <          endif          
261 <       endif
207 >    if (molMembershipList(id1) .ne. molMembershipList(id2)) then
208        
209 +       fpair(1) = fpair(1) + dudx
210 +       fpair(2) = fpair(2) + dudy
211 +       fpair(3) = fpair(3) + dudz
212 +
213      endif
214 <    
214 >
215      return
216    end subroutine do_dipole_pair
217    

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