10 |
|
#endif |
11 |
|
implicit none |
12 |
|
|
13 |
+ |
PRIVATE |
14 |
|
real(kind=dp), save :: rrf = 0.0 |
15 |
|
real(kind=dp), save :: rt = 0.0 |
16 |
< |
real(kind=dp), save :: rrfsq = 0.0 |
16 |
< |
real(kind=dp), save :: pre = 0.0 |
16 |
> |
real(kind=dp), save :: pre = 0.0 |
17 |
|
logical, save :: dipole_initialized = .false. |
18 |
|
|
19 |
+ |
|
20 |
+ |
public::setCutoffsDipole |
21 |
+ |
public::do_dipole_pair |
22 |
+ |
|
23 |
|
contains |
24 |
|
|
25 |
< |
subroutine initialize_dipole(this_rrf, this_rt) |
25 |
> |
subroutine setCutoffsDipole(this_rrf, this_rt) |
26 |
|
real(kind=dp), intent(in) :: this_rrf, this_rt |
27 |
|
rrf = this_rrf |
28 |
|
rt = this_rt |
29 |
< |
rrfsq = rrf * rrf |
26 |
< |
! pre converts from mu in units of debye to kcal/mol |
29 |
> |
! pre converts from mu in units of debye to kcal/mol |
30 |
|
pre = 14.38362_dp |
31 |
|
|
32 |
|
dipole_initialized = .true. |
33 |
|
|
34 |
|
return |
35 |
< |
end subroutine initialize_dipole |
35 |
> |
end subroutine setCutoffsDipole |
36 |
|
|
34 |
– |
|
37 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
38 |
|
do_pot, do_stress) |
39 |
|
|
40 |
|
logical :: do_pot, do_stress |
41 |
|
|
42 |
< |
integer atom1, atom2, me1, me2 |
42 |
> |
integer atom1, atom2, me1, me2, id1, id2 |
43 |
|
real(kind=dp) :: rij, mu1, mu2 |
44 |
|
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
45 |
|
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
82 |
|
ul2(3) = u_l(3,atom2) |
83 |
|
#endif |
84 |
|
|
83 |
– |
if( atom1 .eq. 2 )then |
84 |
– |
write (0,*) 'ul =', ul1(1), ul1(2), ul1(3) |
85 |
– |
endif |
85 |
|
|
87 |
– |
if( atom2 .eq. 2 )then |
88 |
– |
write (0,*) 'ul =', ul2(1), ul2(2), ul2(3) |
89 |
– |
endif |
90 |
– |
|
91 |
– |
|
86 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
87 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
88 |
|
|
143 |
|
|
144 |
|
|
145 |
|
#ifdef IS_MPI |
146 |
< |
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
147 |
< |
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
148 |
< |
f_Row(3,atom1) = f_Row(3,atom1) - dudz |
146 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
147 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
148 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
149 |
|
|
150 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + dudx |
151 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + dudy |
152 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
150 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
151 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
152 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
153 |
|
|
154 |
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
155 |
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
159 |
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
160 |
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
161 |
|
#else |
162 |
< |
f(1,atom1) = f(1,atom1) - dudx |
163 |
< |
f(2,atom1) = f(2,atom1) - dudy |
164 |
< |
f(3,atom1) = f(3,atom1) - dudz |
162 |
> |
f(1,atom1) = f(1,atom1) + dudx |
163 |
> |
f(2,atom1) = f(2,atom1) + dudy |
164 |
> |
f(3,atom1) = f(3,atom1) + dudz |
165 |
|
|
166 |
< |
f(1,atom2) = f(1,atom2) + dudx |
167 |
< |
f(2,atom2) = f(2,atom2) + dudy |
168 |
< |
f(3,atom2) = f(3,atom2) + dudz |
166 |
> |
f(1,atom2) = f(1,atom2) - dudx |
167 |
> |
f(2,atom2) = f(2,atom2) - dudy |
168 |
> |
f(3,atom2) = f(3,atom2) - dudz |
169 |
|
|
170 |
|
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
171 |
|
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
175 |
|
t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
176 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
177 |
|
#endif |
178 |
< |
|
178 |
> |
|
179 |
|
if (do_stress) then |
180 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
181 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
182 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
183 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
184 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
185 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
186 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
187 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
188 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
189 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
180 |
> |
|
181 |
> |
#ifdef IS_MPI |
182 |
> |
id1 = tagRow(atom1) |
183 |
> |
id2 = tagColumn(atom2) |
184 |
> |
#else |
185 |
> |
id1 = atom1 |
186 |
> |
id2 = atom2 |
187 |
> |
#endif |
188 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
189 |
> |
|
190 |
> |
! because the d vector is the rj - ri vector, and |
191 |
> |
! because dudx, dudy, dudz are the (positive) force on |
192 |
> |
! atom i (negative on atom j) we need a negative sign here: |
193 |
> |
|
194 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
195 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
196 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
197 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
198 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
199 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
200 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
201 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
202 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
203 |
> |
|
204 |
> |
virial_Temp = virial_Temp + & |
205 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
206 |
> |
|
207 |
> |
endif |
208 |
|
endif |
209 |
|
|
210 |
|
endif |