14 |
|
PRIVATE |
15 |
|
real(kind=dp), save :: ecr = 0.0_DP |
16 |
|
real(kind=dp), save :: rt = 0.0_DP |
17 |
+ |
real(kind=dp), save :: dielect = 0.0_DP |
18 |
|
real(kind=dp), save :: pre = 0.0_DP |
19 |
+ |
|
20 |
|
logical, save :: haveCutoffs = .false. |
21 |
|
logical, save :: haveChargeMap = .false. |
22 |
+ |
logical, save :: haveDielectric = .false. |
23 |
|
|
24 |
|
public::setCutoffsCharge |
25 |
|
public::do_charge_pair |
26 |
+ |
public::initialize_charge |
27 |
|
|
28 |
|
type :: ChargeList |
29 |
|
real(kind=DP) :: charge = 0.0_DP |
32 |
|
type(ChargeList), dimension(:), allocatable :: ChargeMap |
33 |
|
|
34 |
|
contains |
35 |
+ |
|
36 |
+ |
subroutine initialize_charge(this_dielect) |
37 |
+ |
real(kind=dp), intent(in) :: this_dielect |
38 |
|
|
39 |
+ |
dielect = this_dielect |
40 |
+ |
haveDielectric = .true. |
41 |
+ |
|
42 |
+ |
! because setCutoffsCharge is called before initialize_charge |
43 |
+ |
! we need to call it agin to make sure all of the precalculation |
44 |
+ |
! value is correct. for the time being, just a quick hack |
45 |
+ |
call setCutoffsCharge(ecr, rt) |
46 |
+ |
return |
47 |
+ |
end subroutine initialize_charge |
48 |
+ |
|
49 |
+ |
|
50 |
|
subroutine setCutoffsCharge(this_ecr, this_rt) |
51 |
|
real(kind=dp), intent(in) :: this_ecr, this_rt |
52 |
|
ecr = this_ecr |
54 |
|
|
55 |
|
! pre converts from fundamental charge to kcal/mol |
56 |
|
pre = 332.06508_DP |
57 |
< |
|
57 |
> |
|
58 |
> |
!if (.not.haveDielectric)then |
59 |
> |
! write(default_error,*) 'Dielect constant in charge module is not set!' |
60 |
> |
!endif |
61 |
> |
|
62 |
|
haveCutoffs = .true. |
63 |
|
|
64 |
|
return |
100 |
|
end subroutine createChargeMap |
101 |
|
|
102 |
|
|
103 |
< |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, pot, f, & |
104 |
< |
do_pot, do_stress) |
103 |
> |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, dc, rcij, rc2, mfact, & |
104 |
> |
pot, f, do_pot, do_stress, molecular_cutoffs) |
105 |
|
|
106 |
< |
logical :: do_pot, do_stress |
106 |
> |
logical :: do_pot, do_stress, molecular_cutoffs |
107 |
|
|
108 |
|
integer atom1, atom2, me1, me2, id1, id2 |
109 |
|
integer :: localError |
110 |
< |
real(kind=dp) :: rij, r2, q1, q2 |
110 |
> |
real(kind=dp) :: rij, r2, q1, q2, rcij, rc2 |
111 |
|
real(kind=dp) :: drdx, drdy, drdz, dudr, fx, fy, fz |
112 |
|
real(kind=dp) :: taper, dtdr, vterm |
113 |
|
|
114 |
|
real( kind = dp ) :: pot |
115 |
< |
real( kind = dp ), dimension(3) :: d |
115 |
> |
real( kind = dp ), dimension(3) :: d, dc |
116 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
117 |
+ |
real( kind = dp ), dimension(nLocal) :: mfact |
118 |
+ |
real( kind = dp ) :: theR, term1, term2, fxij, fyij, fzij |
119 |
+ |
real( kind = dp ) :: fxab, fyab, fzab, fxba, fyba, fzba |
120 |
|
|
121 |
|
if (.not. haveCutoffs) then |
122 |
|
write(default_error,*) 'charge-charge does not have cutoffs set!' |
143 |
|
q1 = ChargeMap(me1)%charge |
144 |
|
q2 = ChargeMap(me2)%charge |
145 |
|
|
146 |
< |
if (rij.le.ecr) then |
146 |
> |
if (molecular_cutoffs) then |
147 |
> |
theR = rcij |
148 |
> |
else |
149 |
> |
theR = rij |
150 |
> |
endif |
151 |
> |
|
152 |
> |
if (theR.le.ecr) then |
153 |
|
|
154 |
< |
if (rij.lt.rt) then |
154 |
> |
if (theR.lt.rt) then |
155 |
|
taper = 1.0d0 |
156 |
|
dtdr = 0.0d0 |
157 |
|
else |
158 |
< |
taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
159 |
< |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
158 |
> |
taper = (ecr + 2.0d0*theR - 3.0d0*rt)*(ecr-theR)**2/ ((ecr-rt)**3) |
159 |
> |
dtdr = 6.0d0*(theR*theR - theR*rt - theR*ecr +ecr*rt)/((ecr-rt)**3) |
160 |
|
endif |
161 |
|
|
162 |
< |
vterm = pre * q1 * q2 / rij |
162 |
> |
vterm = pre * q1 * q2 / rij |
163 |
|
|
164 |
< |
dudr = vterm * ( dtdr - taper / rij ) |
164 |
> |
if (molecular_cutoffs) then |
165 |
|
|
166 |
< |
drdx = d(1) / rij |
167 |
< |
drdy = d(2) / rij |
168 |
< |
drdz = d(3) / rij |
166 |
> |
term1 = vterm * (taper / rij) |
167 |
> |
|
168 |
> |
fxij = term1 * d(1) / rij |
169 |
> |
fyij = term1 * d(2) / rij |
170 |
> |
fzij = term1 * d(3) / rij |
171 |
|
|
172 |
< |
fx = dudr * drdx |
140 |
< |
fy = dudr * drdy |
141 |
< |
fz = dudr * drdz |
172 |
> |
term2 = vterm * dtdr * mfact(atom1) |
173 |
|
|
174 |
+ |
fxab = term2 * dc(1) / rcij |
175 |
+ |
fyab = term2 * dc(2) / rcij |
176 |
+ |
fzab = term2 * dc(3) / rcij |
177 |
+ |
|
178 |
+ |
term2 = vterm * dtdr * mfact(atom2) |
179 |
+ |
|
180 |
+ |
fxba = term2 * dc(1) / rcij |
181 |
+ |
fyba = term2 * dc(2) / rcij |
182 |
+ |
fzba = term2 * dc(3) / rcij |
183 |
+ |
|
184 |
+ |
else |
185 |
+ |
|
186 |
+ |
dudr = vterm * (dtdr - taper / rij) |
187 |
+ |
drdx = d(1) / rij |
188 |
+ |
drdy = d(2) / rij |
189 |
+ |
drdz = d(3) / rij |
190 |
+ |
|
191 |
+ |
fx = dudr * drdx |
192 |
+ |
fy = dudr * drdy |
193 |
+ |
fz = dudr * drdz |
194 |
+ |
|
195 |
+ |
endif |
196 |
+ |
|
197 |
+ |
|
198 |
|
#ifdef IS_MPI |
199 |
|
if (do_pot) then |
200 |
|
pot_Row(atom1) = pot_Row(atom1) + vterm*taper*0.5 |
209 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
210 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
211 |
|
|
212 |
+ |
if (molecular_cutoffs) then |
213 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) + fxab |
214 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) + fyab |
215 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) + fzab |
216 |
+ |
|
217 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - fxba |
218 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - fyba |
219 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - fzba |
220 |
+ |
endif |
221 |
+ |
|
222 |
|
#else |
223 |
|
|
224 |
|
if (do_pot) pot = pot + vterm*taper |
231 |
|
f(2,atom2) = f(2,atom2) - fy |
232 |
|
f(3,atom2) = f(3,atom2) - fz |
233 |
|
|
234 |
+ |
if (molecular_cutoffs) then |
235 |
+ |
f(1,atom1) = f(1,atom1) + fxab |
236 |
+ |
f(2,atom1) = f(2,atom1) + fyab |
237 |
+ |
f(3,atom1) = f(3,atom1) + fzab |
238 |
+ |
|
239 |
+ |
f(1,atom2) = f(1,atom2) - fxba |
240 |
+ |
f(2,atom2) = f(2,atom2) - fyba |
241 |
+ |
f(3,atom2) = f(3,atom2) - fzba |
242 |
+ |
endif |
243 |
+ |
|
244 |
|
#endif |
245 |
|
|
246 |
|
if (do_stress) then |
252 |
|
id1 = atom1 |
253 |
|
id2 = atom2 |
254 |
|
#endif |
255 |
+ |
|
256 |
|
|
257 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
258 |
< |
|
258 |
> |
|
259 |
|
! because the d vector is the rj - ri vector, and |
260 |
|
! because fx, fy, fz are the force on atom i, we need a |
261 |
|
! negative sign here: |
266 |
|
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
267 |
|
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
268 |
|
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
193 |
– |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
269 |
|
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
270 |
|
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
271 |
+ |
|
272 |
+ |
if (molecular_cutoffs) then |
273 |
+ |
|
274 |
+ |
tau_Temp(1) = tau_Temp(1) - d(1) * fxab |
275 |
+ |
tau_Temp(2) = tau_Temp(2) - d(1) * fyab |
276 |
+ |
tau_Temp(3) = tau_Temp(3) - d(1) * fzab |
277 |
+ |
tau_Temp(4) = tau_Temp(4) - d(2) * fxab |
278 |
+ |
tau_Temp(5) = tau_Temp(5) - d(2) * fyab |
279 |
+ |
tau_Temp(6) = tau_Temp(6) - d(2) * fzab |
280 |
+ |
tau_Temp(8) = tau_Temp(8) - d(3) * fyab |
281 |
+ |
tau_Temp(9) = tau_Temp(9) - d(3) * fzab |
282 |
+ |
endif |
283 |
|
|
284 |
|
virial_Temp = virial_Temp + & |
285 |
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |