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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/calc_dipole_dipole.F90
Revision: 360
Committed: Tue Mar 18 16:46:47 2003 UTC (21 years, 5 months ago) by gezelter
File size: 6163 byte(s)
Log Message: 
brought force_globals back from the dead to fix circular references

File Contents

# User Rev Content
1 chuckv 307 module dipole_dipole
2    
3 gezelter 360 use force_globals
4 chuckv 307 use definitions
5 gezelter 328 use atype_module
6 gezelter 317 use vector_class
7 gezelter 309 #ifdef IS_MPI
8     use mpiSimulation
9     #endif
10     implicit none
11 gezelter 360
12     real(kind=dp), save :: rrf
13     real(kind=dp), save :: rt
14     real(kind=dp), save :: rrfsq
15     real(kind=dp), save :: pre
16     logical, save :: dipole_initialized = .false.
17    
18     contains
19    
20     subroutine initialize_dipole(this_rrf, this_rt)
21     real(kind=dp), intent(in) :: this_rrf, this_rt
22     rrf = this_rrf
23     rt = this_rt
24     rrfsq = rrf * rrf
25     ! pre converts from mu in units of debye to kcal/mol
26     pre = 14.38362d0
27    
28     dipole_initialized = .true.
29    
30     return
31     end subroutine initialize_dipole
32    
33    
34     subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, &
35 gezelter 326 do_pot, do_stress)
36 chuckv 307
37 gezelter 326 logical :: do_pot, do_stress
38    
39 gezelter 317 integer atom1, atom2, me1, me2
40 gezelter 360 real(kind=dp) :: rij, mu1, mu2
41     real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre
42     real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z
43     real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2
44     real(kind=dp) :: taper, dtdr, vterm
45 gezelter 309
46 gezelter 360 real( kind = dp ) :: pot
47 gezelter 317 real( kind = dp ), dimension(3) :: d
48 gezelter 309 real( kind = dp ), dimension(3,getNlocal()) :: u_l
49     real( kind = dp ), dimension(3,getNlocal()) :: f
50     real( kind = dp ), dimension(3,getNlocal()) :: t
51 chuckv 307
52     real (kind = dp), dimension(3) :: ul1
53     real (kind = dp), dimension(3) :: ul2
54 gezelter 317
55 gezelter 360 if (.not.dipole_initialized) then
56     write(default_error,*) 'Dipole-dipole not initialized!'
57     return
58     endif
59 chuckv 307
60 gezelter 309 #ifdef IS_MPI
61 gezelter 317 me1 = atid_Row(atom1)
62 gezelter 309 ul1(1) = u_l_Row(1,atom1)
63     ul1(2) = u_l_Row(2,atom1)
64     ul1(3) = u_l_Row(3,atom1)
65    
66 gezelter 317 me2 = atid_Col(atom2)
67 gezelter 309 ul2(1) = u_l_Col(1,atom2)
68     ul2(2) = u_l_Col(2,atom2)
69     ul2(3) = u_l_Col(3,atom2)
70     #else
71 gezelter 317 me1 = atid(atom1)
72 gezelter 309 ul1(1) = u_l(1,atom1)
73     ul1(2) = u_l(2,atom1)
74     ul1(3) = u_l(3,atom1)
75    
76 gezelter 317 me2 = atid(atom2)
77     ul2(1) = u_l(1,atom2)
78     ul2(2) = u_l(2,atom2)
79     ul2(3) = u_l(3,atom2)
80 gezelter 309 #endif
81    
82 gezelter 317 call getElementProperty(atypes, me1, "dipole_moment", mu1)
83     call getElementProperty(atypes, me2, "dipole_moment", mu2)
84 chuckv 307
85     if (rij.le.rrf) then
86    
87     if (rij.lt.rt) then
88     taper = 1.0d0
89     dtdr = 0.0d0
90     else
91     taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3)
92     dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3)
93     endif
94    
95     r3 = r2*rij
96     r5 = r3*r2
97    
98 gezelter 317 rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3)
99     rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3)
100 chuckv 307 u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3)
101    
102 gezelter 317 dip2 = pre * mu1 * mu2
103 chuckv 307
104     dfact1 = 3.0d0*dip2 / r2
105     dfact2 = 3.0d0*dip2 / r5
106    
107     vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5))
108    
109 gezelter 326 if (do_pot) then
110 gezelter 309 #ifdef IS_MPI
111 gezelter 326 pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper
112     pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper
113 gezelter 309 #else
114 gezelter 326 pot = pot + vterm*taper
115 gezelter 309 #endif
116 gezelter 326 endif
117 chuckv 307
118 gezelter 317 dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - &
119 chuckv 307 (5.0d0*(rdotu1*rdotu2)/r5)) - &
120     dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*taper + &
121 gezelter 317 vterm*dtdr*d(1)/rij
122 chuckv 307
123 gezelter 317 dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - &
124 chuckv 307 (5.0d0*(rdotu1*rdotu2)/r5)) - &
125     dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*taper + &
126 gezelter 317 vterm*dtdr*d(2)/rij
127 chuckv 307
128 gezelter 317 dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - &
129 chuckv 307 (5.0d0*(rdotu1*rdotu2)/r5)) - &
130     dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + &
131 gezelter 317 vterm*dtdr*d(3)/rij
132 chuckv 307
133 gezelter 317 dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper
134     dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper
135     dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper
136 chuckv 307
137 gezelter 317 dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper
138     dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper
139     dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper
140 chuckv 307
141    
142     #ifdef IS_MPI
143 gezelter 309 f_Row(1,atom1) = f_Row(1,atom1) + dudx
144     f_Row(2,atom1) = f_Row(2,atom1) + dudy
145     f_Row(3,atom1) = f_Row(3,atom1) + dudz
146 chuckv 307
147 gezelter 309 f_Col(1,atom2) = f_Col(1,atom2) - dudx
148     f_Col(2,atom2) = f_Col(2,atom2) - dudy
149     f_Col(3,atom2) = f_Col(3,atom2) - dudz
150 chuckv 307
151 gezelter 309 t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
152     t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
153     t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
154 chuckv 307
155 gezelter 309 t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
156     t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
157     t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
158 chuckv 307 #else
159 gezelter 309 f(1,atom1) = f(1,atom1) + dudx
160     f(2,atom1) = f(2,atom1) + dudy
161     f(3,atom1) = f(3,atom1) + dudz
162 chuckv 307
163 gezelter 309 f(1,atom2) = f(1,atom2) - dudx
164     f(2,atom2) = f(2,atom2) - dudy
165     f(3,atom2) = f(3,atom2) - dudz
166 chuckv 307
167 gezelter 309 t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
168     t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
169     t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x
170 chuckv 307
171 gezelter 309 t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y
172     t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
173     t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
174 chuckv 307 #endif
175    
176 gezelter 326 if (do_stress) then
177 gezelter 317 tau_Temp(1) = tau_Temp(1) + dudx * d(1)
178     tau_Temp(2) = tau_Temp(2) + dudx * d(2)
179     tau_Temp(3) = tau_Temp(3) + dudx * d(3)
180     tau_Temp(4) = tau_Temp(4) + dudy * d(1)
181     tau_Temp(5) = tau_Temp(5) + dudy * d(2)
182     tau_Temp(6) = tau_Temp(6) + dudy * d(3)
183     tau_Temp(7) = tau_Temp(7) + dudz * d(1)
184     tau_Temp(8) = tau_Temp(8) + dudz * d(2)
185     tau_Temp(9) = tau_Temp(9) + dudz * d(3)
186 gezelter 309 virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
187 chuckv 307 endif
188    
189     endif
190    
191     return
192 gezelter 309 end subroutine do_dipole_pair
193    
194 chuckv 307 end module dipole_dipole