10 |
|
#endif |
11 |
|
implicit none |
12 |
|
|
13 |
< |
real(kind=dp), save :: rrf |
14 |
< |
real(kind=dp), save :: rt |
15 |
< |
real(kind=dp), save :: rrfsq |
16 |
< |
real(kind=dp), save :: pre |
13 |
> |
real(kind=dp), save :: rrf = 0.0 |
14 |
> |
real(kind=dp), save :: rt = 0.0 |
15 |
> |
real(kind=dp), save :: rrfsq = 0.0 |
16 |
> |
real(kind=dp), save :: pre = 0.0 |
17 |
|
logical, save :: dipole_initialized = .false. |
18 |
|
|
19 |
|
contains |
31 |
|
return |
32 |
|
end subroutine initialize_dipole |
33 |
|
|
34 |
– |
|
34 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
35 |
|
do_pot, do_stress) |
36 |
|
|
38 |
|
|
39 |
|
integer atom1, atom2, me1, me2 |
40 |
|
real(kind=dp) :: rij, mu1, mu2 |
41 |
< |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
41 |
> |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
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 |
79 |
|
ul2(3) = u_l(3,atom2) |
80 |
|
#endif |
81 |
|
|
83 |
– |
if( atom1 .eq. 2 )then |
84 |
– |
write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) |
85 |
– |
endif |
82 |
|
|
87 |
– |
if( atom2 .eq. 2 )then |
88 |
– |
write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) |
89 |
– |
endif |
90 |
– |
|
91 |
– |
|
83 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
84 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
85 |
|
|
92 |
|
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
93 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
94 |
|
endif |
95 |
< |
|
95 |
> |
|
96 |
|
r3 = r2*rij |
97 |
|
r5 = r3*r2 |
98 |
|
|
99 |
|
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
100 |
|
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
101 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
102 |
< |
|
102 |
> |
|
103 |
|
dip2 = pre * mu1 * mu2 |
113 |
– |
|
104 |
|
dfact1 = 3.0d0*dip2 / r2 |
105 |
|
dfact2 = 3.0d0*dip2 / r5 |
106 |
< |
|
106 |
> |
|
107 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
108 |
< |
|
108 |
> |
|
109 |
|
if (do_pot) then |
110 |
|
#ifdef IS_MPI |
111 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
129 |
|
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
130 |
|
dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
131 |
|
vterm*dtdr*d(3)/rij |
132 |
< |
|
132 |
> |
|
133 |
|
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 |
< |
|
136 |
> |
|
137 |
|
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 |
|
|
141 |
< |
|
141 |
> |
|
142 |
|
#ifdef IS_MPI |
143 |
< |
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 |
143 |
> |
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 |
|
|
147 |
< |
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 |
147 |
> |
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 |
|
|
151 |
|
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 |
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 |
|
#else |
159 |
< |
f(1,atom1) = f(1,atom1) - dudx |
160 |
< |
f(2,atom1) = f(2,atom1) - dudy |
161 |
< |
f(3,atom1) = f(3,atom1) - dudz |
159 |
> |
f(1,atom1) = f(1,atom1) + dudx |
160 |
> |
f(2,atom1) = f(2,atom1) + dudy |
161 |
> |
f(3,atom1) = f(3,atom1) + dudz |
162 |
|
|
163 |
< |
f(1,atom2) = f(1,atom2) + dudx |
164 |
< |
f(2,atom2) = f(2,atom2) + dudy |
165 |
< |
f(3,atom2) = f(3,atom2) + dudz |
163 |
> |
f(1,atom2) = f(1,atom2) - dudx |
164 |
> |
f(2,atom2) = f(2,atom2) - dudy |
165 |
> |
f(3,atom2) = f(3,atom2) - dudz |
166 |
|
|
167 |
|
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 |
174 |
|
#endif |
175 |
|
|
176 |
|
if (do_stress) then |
177 |
< |
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 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
177 |
> |
|
178 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
179 |
> |
|
180 |
> |
! because the d vector is the rj - ri vector, and |
181 |
> |
! because dudx, dudy, dudz are the (positive) force on |
182 |
> |
! atom i (negative on atom j) we need a negative sign here: |
183 |
> |
|
184 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
185 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
186 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
187 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
188 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
189 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
190 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
191 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
192 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
193 |
> |
|
194 |
> |
virial_Temp = virial_Temp + & |
195 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
196 |
> |
|
197 |
> |
endif |
198 |
|
endif |
199 |
|
|
200 |
|
endif |