100 |
|
end subroutine createChargeMap |
101 |
|
|
102 |
|
|
103 |
< |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, dc, rcij, rc2, mfact, & |
104 |
< |
pot, f, do_pot, do_stress, molecular_cutoffs) |
103 |
> |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, sw, vpair, & |
104 |
> |
pot, f, do_pot, do_stress) |
105 |
|
|
106 |
< |
logical :: do_pot, do_stress, molecular_cutoffs |
106 |
> |
logical :: do_pot, do_stress |
107 |
|
|
108 |
|
integer atom1, atom2, me1, me2, id1, id2 |
109 |
|
integer :: localError |
110 |
< |
real(kind=dp) :: rij, r2, q1, q2, rcij, rc2 |
110 |
> |
real(kind=dp) :: rij, r2, q1, q2, sw, vpair |
111 |
|
real(kind=dp) :: drdx, drdy, drdz, dudr, fx, fy, fz |
112 |
< |
real(kind=dp) :: taper, dtdr, vterm |
112 |
> |
real(kind=dp) :: vterm |
113 |
|
|
114 |
|
real( kind = dp ) :: pot |
115 |
< |
real( kind = dp ), dimension(3) :: d, dc |
115 |
> |
real( kind = dp ), dimension(3) :: d |
116 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
117 |
< |
real( kind = dp ), dimension(nLocal) :: mfact |
118 |
< |
real( kind = dp ) :: theR, term1, term2 |
119 |
< |
real( kind = dp ) :: fxab, fyab, fzab, fxba, fyba, fzba |
117 |
> |
|
118 |
|
|
119 |
|
if (.not. haveCutoffs) then |
120 |
|
write(default_error,*) 'charge-charge does not have cutoffs set!' |
141 |
|
q1 = ChargeMap(me1)%charge |
142 |
|
q2 = ChargeMap(me2)%charge |
143 |
|
|
144 |
< |
if (molecular_cutoffs) then |
147 |
< |
theR = rcij |
148 |
< |
else |
149 |
< |
theR = rij |
150 |
< |
endif |
144 |
> |
vterm = sw * pre * q1 * q2 / rij |
145 |
|
|
146 |
< |
if (theR.le.ecr) then |
147 |
< |
|
148 |
< |
if (theR.lt.rt) then |
149 |
< |
taper = 1.0d0 |
150 |
< |
dtdr = 0.0d0 |
151 |
< |
else |
152 |
< |
taper = (ecr + 2.0d0*theR - 3.0d0*rt)*(ecr-theR)**2/ ((ecr-rt)**3) |
153 |
< |
dtdr = 6.0d0*(theR*theR - theR*rt - theR*ecr +ecr*rt)/((ecr-rt)**3) |
160 |
< |
endif |
146 |
> |
dudr = -vterm / rij |
147 |
> |
drdx = d(1) / rij |
148 |
> |
drdy = d(2) / rij |
149 |
> |
drdz = d(3) / rij |
150 |
> |
|
151 |
> |
fx = dudr * drdx |
152 |
> |
fy = dudr * drdy |
153 |
> |
fz = dudr * drdz |
154 |
|
|
155 |
< |
vterm = pre * q1 * q2 / rij |
156 |
< |
|
164 |
< |
if (molecular_cutoffs) then |
165 |
< |
|
166 |
< |
term1 = -vterm * (taper / rij) |
167 |
< |
|
168 |
< |
fx = term1 * d(1) / rij |
169 |
< |
fy = term1 * d(2) / rij |
170 |
< |
fz = term1 * d(3) / rij |
171 |
< |
|
172 |
< |
!term2 = vterm * dtdr * mfact(atom1) |
173 |
< |
term2 = vterm * dtdr |
174 |
< |
|
175 |
< |
fxab = term2 * dc(1) / rcij |
176 |
< |
fyab = term2 * dc(2) / rcij |
177 |
< |
fzab = term2 * dc(3) / rcij |
178 |
< |
|
179 |
< |
!term2 = vterm * dtdr * mfact(atom2) |
180 |
< |
term2 = vterm * dtdr |
181 |
< |
|
182 |
< |
fxba = term2 * dc(1) / rcij |
183 |
< |
fyba = term2 * dc(2) / rcij |
184 |
< |
fzba = term2 * dc(3) / rcij |
185 |
< |
|
186 |
< |
else |
187 |
< |
|
188 |
< |
dudr = vterm * (dtdr - taper / rij) |
189 |
< |
drdx = d(1) / rij |
190 |
< |
drdy = d(2) / rij |
191 |
< |
drdz = d(3) / rij |
192 |
< |
|
193 |
< |
fx = dudr * drdx |
194 |
< |
fy = dudr * drdy |
195 |
< |
fz = dudr * drdz |
196 |
< |
|
197 |
< |
endif |
198 |
< |
|
199 |
< |
|
155 |
> |
vpair = vpair + vterm |
156 |
> |
|
157 |
|
#ifdef IS_MPI |
158 |
< |
if (do_pot) then |
159 |
< |
pot_Row(atom1) = pot_Row(atom1) + vterm*taper*0.5 |
160 |
< |
pot_Col(atom2) = pot_Col(atom2) + vterm*taper*0.5 |
161 |
< |
endif |
162 |
< |
|
163 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
164 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
165 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
166 |
< |
|
167 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
168 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
169 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
170 |
< |
|
214 |
< |
if (molecular_cutoffs) then |
215 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fxab |
216 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fyab |
217 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fzab |
218 |
< |
|
219 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - fxba |
220 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - fyba |
221 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - fzba |
222 |
< |
endif |
223 |
< |
|
158 |
> |
if (do_pot) then |
159 |
> |
pot_Row(atom1) = pot_Row(atom1) + vterm*0.5 |
160 |
> |
pot_Col(atom2) = pot_Col(atom2) + vterm*0.5 |
161 |
> |
endif |
162 |
> |
|
163 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
164 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
165 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
166 |
> |
|
167 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
168 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
169 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
170 |
> |
|
171 |
|
#else |
172 |
|
|
173 |
< |
if (do_pot) pot = pot + vterm*taper |
174 |
< |
|
175 |
< |
f(1,atom1) = f(1,atom1) + fx |
176 |
< |
f(2,atom1) = f(2,atom1) + fy |
177 |
< |
f(3,atom1) = f(3,atom1) + fz |
178 |
< |
|
179 |
< |
f(1,atom2) = f(1,atom2) - fx |
180 |
< |
f(2,atom2) = f(2,atom2) - fy |
181 |
< |
f(3,atom2) = f(3,atom2) - fz |
182 |
< |
|
236 |
< |
if (molecular_cutoffs) then |
237 |
< |
|
238 |
< |
f(1,atom1) = f(1,atom1) + fxab |
239 |
< |
f(2,atom1) = f(2,atom1) + fyab |
240 |
< |
f(3,atom1) = f(3,atom1) + fzab |
241 |
< |
|
242 |
< |
f(1,atom2) = f(1,atom2) - fxba |
243 |
< |
f(2,atom2) = f(2,atom2) - fyba |
244 |
< |
f(3,atom2) = f(3,atom2) - fzba |
245 |
< |
endif |
246 |
< |
|
173 |
> |
if (do_pot) pot = pot + vterm |
174 |
> |
|
175 |
> |
f(1,atom1) = f(1,atom1) + fx |
176 |
> |
f(2,atom1) = f(2,atom1) + fy |
177 |
> |
f(3,atom1) = f(3,atom1) + fz |
178 |
> |
|
179 |
> |
f(1,atom2) = f(1,atom2) - fx |
180 |
> |
f(2,atom2) = f(2,atom2) - fy |
181 |
> |
f(3,atom2) = f(3,atom2) - fz |
182 |
> |
|
183 |
|
#endif |
184 |
< |
|
185 |
< |
if (do_stress) then |
186 |
< |
|
184 |
> |
|
185 |
> |
if (do_stress) then |
186 |
> |
|
187 |
|
#ifdef IS_MPI |
188 |
< |
id1 = tagRow(atom1) |
189 |
< |
id2 = tagColumn(atom2) |
188 |
> |
id1 = tagRow(atom1) |
189 |
> |
id2 = tagColumn(atom2) |
190 |
|
#else |
191 |
< |
id1 = atom1 |
192 |
< |
id2 = atom2 |
191 |
> |
id1 = atom1 |
192 |
> |
id2 = atom2 |
193 |
|
#endif |
258 |
– |
|
259 |
– |
|
260 |
– |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
261 |
– |
|
262 |
– |
! because the d vector is the rj - ri vector, and |
263 |
– |
! because fx, fy, fz are the force on atom i, we need a |
264 |
– |
! negative sign here: |
265 |
– |
|
266 |
– |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
267 |
– |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
268 |
– |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
269 |
– |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
270 |
– |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
271 |
– |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
272 |
– |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
273 |
– |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
274 |
– |
|
275 |
– |
if (molecular_cutoffs) then |
276 |
– |
|
277 |
– |
tau_Temp(1) = tau_Temp(1) - d(1) * fxab |
278 |
– |
tau_Temp(2) = tau_Temp(2) - d(1) * fyab |
279 |
– |
tau_Temp(3) = tau_Temp(3) - d(1) * fzab |
280 |
– |
tau_Temp(4) = tau_Temp(4) - d(2) * fxab |
281 |
– |
tau_Temp(5) = tau_Temp(5) - d(2) * fyab |
282 |
– |
tau_Temp(6) = tau_Temp(6) - d(2) * fzab |
283 |
– |
tau_Temp(8) = tau_Temp(8) - d(3) * fyab |
284 |
– |
tau_Temp(9) = tau_Temp(9) - d(3) * fzab |
285 |
– |
endif |
286 |
– |
|
287 |
– |
virial_Temp = virial_Temp + & |
288 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
289 |
– |
|
290 |
– |
endif |
291 |
– |
endif |
194 |
|
|
195 |
+ |
|
196 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
197 |
+ |
|
198 |
+ |
! because the d vector is the rj - ri vector, and |
199 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
200 |
+ |
! negative sign here: |
201 |
+ |
|
202 |
+ |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
203 |
+ |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
204 |
+ |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
205 |
+ |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
206 |
+ |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
207 |
+ |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
208 |
+ |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
209 |
+ |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
210 |
+ |
|
211 |
+ |
|
212 |
+ |
virial_Temp = virial_Temp + & |
213 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
214 |
+ |
|
215 |
+ |
endif |
216 |
|
endif |
217 |
+ |
|
218 |
+ |
|
219 |
|
return |
220 |
|
end subroutine do_charge_pair |
221 |
|
|