1 |
module reaction_field |
2 |
use force_globals |
3 |
use definitions |
4 |
use atype_module |
5 |
use vector_class |
6 |
use simulation |
7 |
#ifdef IS_MPI |
8 |
use mpiSimulation |
9 |
#endif |
10 |
implicit none |
11 |
|
12 |
real(kind=dp), save :: rrf |
13 |
real(kind=dp), save :: rt |
14 |
real(kind=dp), save :: dielect |
15 |
real(kind=dp), save :: rrfsq |
16 |
real(kind=dp), save :: pre |
17 |
logical, save :: rf_initialized = .false. |
18 |
|
19 |
contains |
20 |
|
21 |
subroutine initialize_rf(this_rrf, this_rt, this_dielect) |
22 |
real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect |
23 |
|
24 |
rrf = this_rrf |
25 |
rt = this_rt |
26 |
dielect = this_dielect |
27 |
|
28 |
rrfsq = rrf * rrf |
29 |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
30 |
|
31 |
|
32 |
write(*,*) 'rrf = ', rrf |
33 |
write(*,*) 'rt = ', rt |
34 |
write(*,*) 'dielect = ', dielect |
35 |
write(*,*) 'pre = ', pre |
36 |
rf_initialized = .true. |
37 |
|
38 |
return |
39 |
end subroutine initialize_rf |
40 |
|
41 |
subroutine accumulate_rf(atom1, atom2, rij, u_l) |
42 |
|
43 |
integer, intent(in) :: atom1, atom2 |
44 |
real (kind = dp), intent(in) :: rij |
45 |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
46 |
|
47 |
integer :: me1, me2 |
48 |
real (kind = dp) :: taper, mu1, mu2 |
49 |
real (kind = dp), dimension(3) :: ul1 |
50 |
real (kind = dp), dimension(3) :: ul2 |
51 |
|
52 |
if (.not.rf_initialized) then |
53 |
write(default_error,*) 'Reaction field not initialized!' |
54 |
return |
55 |
endif |
56 |
|
57 |
if (rij.le.rrf) then |
58 |
|
59 |
if (rij.lt.rt) then |
60 |
taper = 1.0d0 |
61 |
else |
62 |
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
63 |
endif |
64 |
|
65 |
#ifdef IS_MPI |
66 |
me1 = atid_Row(atom1) |
67 |
ul1(1) = u_l_Row(1,atom1) |
68 |
ul1(2) = u_l_Row(2,atom1) |
69 |
ul1(3) = u_l_Row(3,atom1) |
70 |
|
71 |
me2 = atid_Col(atom2) |
72 |
ul2(1) = u_l_Col(1,atom2) |
73 |
ul2(2) = u_l_Col(2,atom2) |
74 |
ul2(3) = u_l_Col(3,atom2) |
75 |
#else |
76 |
me1 = atid(atom1) |
77 |
ul1(1) = u_l(1,atom1) |
78 |
ul1(2) = u_l(2,atom1) |
79 |
ul1(3) = u_l(3,atom1) |
80 |
|
81 |
me2 = atid(atom2) |
82 |
ul2(1) = u_l(1,atom2) |
83 |
ul2(2) = u_l(2,atom2) |
84 |
ul2(3) = u_l(3,atom2) |
85 |
#endif |
86 |
|
87 |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
88 |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
89 |
|
90 |
|
91 |
#ifdef IS_MPI |
92 |
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
93 |
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
94 |
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
95 |
|
96 |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
97 |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
98 |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
99 |
#else |
100 |
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
101 |
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
102 |
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
103 |
|
104 |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
105 |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
106 |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
107 |
#endif |
108 |
|
109 |
endif |
110 |
return |
111 |
end subroutine accumulate_rf |
112 |
|
113 |
subroutine accumulate_self_rf(atom1, mu1, u_l) |
114 |
|
115 |
integer, intent(in) :: atom1 |
116 |
real(kind=dp), intent(in) :: mu1 |
117 |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
118 |
|
119 |
!! should work for both MPI and non-MPI version since this is not pairwise. |
120 |
rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
121 |
rf(2,atom1) = rf(2,atom1) + u_l(2,atom1)*mu1 |
122 |
rf(3,atom1) = rf(3,atom1) + u_l(3,atom1)*mu1 |
123 |
|
124 |
return |
125 |
end subroutine accumulate_self_rf |
126 |
|
127 |
subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot) |
128 |
|
129 |
integer, intent(in) :: a1 |
130 |
real (kind=dp), intent(in) :: mu1 |
131 |
real (kind=dp), intent(inout) :: rfpot |
132 |
logical, intent(in) :: do_pot |
133 |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
134 |
real (kind = dp), dimension(3,getNlocal()) :: t |
135 |
|
136 |
if (.not.rf_initialized) then |
137 |
write(default_error,*) 'Reaction field not initialized!' |
138 |
return |
139 |
endif |
140 |
|
141 |
! compute torques on dipoles: |
142 |
! pre converts from mu in units of debye to kcal/mol |
143 |
|
144 |
! The torque contribution is dipole cross reaction_field |
145 |
|
146 |
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
147 |
t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
148 |
t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |
149 |
|
150 |
! the potential contribution is -1/2 dipole dot reaction_field |
151 |
|
152 |
if (do_pot) then |
153 |
rfpot = rfpot - 0.5d0 * pre * mu1 * & |
154 |
(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
155 |
endif |
156 |
|
157 |
return |
158 |
end subroutine reaction_field_final |
159 |
|
160 |
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, f, do_stress) |
161 |
|
162 |
integer, intent(in) :: atom1, atom2 |
163 |
real(kind=dp), dimension(3), intent(in) :: d |
164 |
real(kind=dp), intent(in) :: rij |
165 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
166 |
real( kind = dp ), dimension(3,getNlocal()) :: f |
167 |
logical, intent(in) :: do_stress |
168 |
|
169 |
real (kind = dp), dimension(3) :: ul1 |
170 |
real (kind = dp), dimension(3) :: ul2 |
171 |
real (kind = dp) :: dtdr |
172 |
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
173 |
integer :: me1, me2 |
174 |
real (kind = dp) :: mu1, mu2 |
175 |
|
176 |
if (.not.rf_initialized) then |
177 |
write(default_error,*) 'Reaction field not initialized!' |
178 |
return |
179 |
endif |
180 |
|
181 |
if (rij.le.rrf) then |
182 |
|
183 |
if (rij.lt.rt) then |
184 |
dtdr = 0.0d0 |
185 |
else |
186 |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
187 |
endif |
188 |
|
189 |
#ifdef IS_MPI |
190 |
me1 = atid_Row(atom1) |
191 |
ul1(1) = u_l_Row(1,atom1) |
192 |
ul1(2) = u_l_Row(2,atom1) |
193 |
ul1(3) = u_l_Row(3,atom1) |
194 |
|
195 |
me2 = atid_Col(atom2) |
196 |
ul2(1) = u_l_Col(1,atom2) |
197 |
ul2(2) = u_l_Col(2,atom2) |
198 |
ul2(3) = u_l_Col(3,atom2) |
199 |
#else |
200 |
me1 = atid(atom1) |
201 |
ul1(1) = u_l(1,atom1) |
202 |
ul1(2) = u_l(2,atom1) |
203 |
ul1(3) = u_l(3,atom1) |
204 |
|
205 |
me2 = atid(atom2) |
206 |
ul2(1) = u_l(1,atom2) |
207 |
ul2(2) = u_l(2,atom2) |
208 |
ul2(3) = u_l(3,atom2) |
209 |
#endif |
210 |
|
211 |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
212 |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
213 |
|
214 |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
215 |
|
216 |
dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
217 |
dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
218 |
dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
219 |
|
220 |
#ifdef IS_MPI |
221 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
222 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
223 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
224 |
|
225 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
226 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
227 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
228 |
#else |
229 |
f(1,atom1) = f(1,atom1) + dudx |
230 |
f(2,atom1) = f(2,atom1) + dudy |
231 |
f(3,atom1) = f(3,atom1) + dudz |
232 |
|
233 |
f(1,atom2) = f(1,atom2) - dudx |
234 |
f(2,atom2) = f(2,atom2) - dudy |
235 |
f(3,atom2) = f(3,atom2) - dudz |
236 |
#endif |
237 |
|
238 |
if (do_stress) then |
239 |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
240 |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
241 |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
242 |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
243 |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
244 |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
245 |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
246 |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
247 |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
248 |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
249 |
virial_Temp = virial_Temp + & |
250 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
251 |
endif |
252 |
endif |
253 |
endif |
254 |
|
255 |
return |
256 |
end subroutine rf_correct_forces |
257 |
end module reaction_field |