4 |
|
use atype_module |
5 |
|
use vector_class |
6 |
|
use simulation |
7 |
+ |
use status |
8 |
|
#ifdef IS_MPI |
9 |
|
use mpiSimulation |
10 |
|
#endif |
11 |
|
implicit none |
12 |
|
|
13 |
< |
real(kind=dp), save :: rrf |
13 |
> |
PRIVATE |
14 |
> |
|
15 |
> |
real(kind=dp), save :: rrf = 1.0_dp |
16 |
|
real(kind=dp), save :: rt |
17 |
< |
real(kind=dp), save :: dielect |
18 |
< |
real(kind=dp), save :: rrfsq |
17 |
> |
real(kind=dp), save :: dielect = 1.0_dp |
18 |
> |
real(kind=dp), save :: rrfsq = 1.0_dp |
19 |
|
real(kind=dp), save :: pre |
20 |
< |
logical, save :: rf_initialized = .false. |
20 |
> |
logical, save :: haveCutoffs = .false. |
21 |
> |
logical, save :: haveMomentMap = .false. |
22 |
> |
logical, save :: haveDielectric = .false. |
23 |
|
|
24 |
+ |
type :: MomentList |
25 |
+ |
real(kind=DP) :: dipole_moment = 0.0_DP |
26 |
+ |
end type MomentList |
27 |
+ |
|
28 |
+ |
type(MomentList), dimension(:),allocatable :: MomentMap |
29 |
+ |
|
30 |
+ |
PUBLIC::initialize_rf |
31 |
+ |
PUBLIC::setCutoffsRF |
32 |
+ |
PUBLIC::accumulate_rf |
33 |
+ |
PUBLIC::accumulate_self_rf |
34 |
+ |
PUBLIC::reaction_field_final |
35 |
+ |
PUBLIC::rf_correct_forces |
36 |
+ |
|
37 |
|
contains |
38 |
|
|
39 |
< |
subroutine initialize_rf(this_rrf, this_rt, this_dielect) |
40 |
< |
real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect |
41 |
< |
|
24 |
< |
rrf = this_rrf |
25 |
< |
rt = this_rt |
39 |
> |
subroutine initialize_rf(this_dielect) |
40 |
> |
real(kind=dp), intent(in) :: this_dielect |
41 |
> |
|
42 |
|
dielect = this_dielect |
43 |
+ |
|
44 |
+ |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
45 |
|
|
46 |
+ |
haveDielectric = .true. |
47 |
+ |
|
48 |
+ |
return |
49 |
+ |
end subroutine initialize_rf |
50 |
+ |
|
51 |
+ |
subroutine setCutoffsRF( this_rrf, this_rt ) |
52 |
+ |
|
53 |
+ |
real(kind=dp), intent(in) :: this_rrf, this_rt |
54 |
+ |
|
55 |
+ |
rrf = this_rrf |
56 |
+ |
rt = this_rt |
57 |
+ |
|
58 |
|
rrfsq = rrf * rrf |
59 |
|
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
60 |
|
|
61 |
+ |
haveCutoffs = .true. |
62 |
|
|
63 |
< |
write(*,*) 'rrf = ', rrf |
64 |
< |
write(*,*) 'rt = ', rt |
65 |
< |
write(*,*) 'dielect = ', dielect |
66 |
< |
write(*,*) 'pre = ', pre |
67 |
< |
rf_initialized = .true. |
63 |
> |
end subroutine setCutoffsRF |
64 |
> |
|
65 |
> |
subroutine createMomentMap(status) |
66 |
> |
integer :: nAtypes |
67 |
> |
integer :: status |
68 |
> |
integer :: i |
69 |
> |
real (kind=DP) :: thisDP |
70 |
> |
logical :: thisProperty |
71 |
> |
|
72 |
> |
status = 0 |
73 |
> |
|
74 |
> |
nAtypes = getSize(atypes) |
75 |
|
|
76 |
< |
return |
77 |
< |
end subroutine initialize_rf |
78 |
< |
|
76 |
> |
if (nAtypes == 0) then |
77 |
> |
status = -1 |
78 |
> |
return |
79 |
> |
end if |
80 |
> |
|
81 |
> |
if (.not. allocated(MomentMap)) then |
82 |
> |
allocate(MomentMap(nAtypes)) |
83 |
> |
endif |
84 |
> |
|
85 |
> |
do i = 1, nAtypes |
86 |
> |
|
87 |
> |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
88 |
> |
|
89 |
> |
if (thisProperty) then |
90 |
> |
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
91 |
> |
MomentMap(i)%dipole_moment = thisDP |
92 |
> |
endif |
93 |
> |
|
94 |
> |
end do |
95 |
> |
|
96 |
> |
haveMomentMap = .true. |
97 |
> |
|
98 |
> |
end subroutine createMomentMap |
99 |
> |
|
100 |
|
subroutine accumulate_rf(atom1, atom2, rij, u_l) |
101 |
|
|
102 |
|
integer, intent(in) :: atom1, atom2 |
103 |
|
real (kind = dp), intent(in) :: rij |
104 |
< |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
104 |
> |
real (kind = dp), dimension(3,nLocal) :: u_l |
105 |
|
|
106 |
|
integer :: me1, me2 |
107 |
|
real (kind = dp) :: taper, mu1, mu2 |
108 |
|
real (kind = dp), dimension(3) :: ul1 |
109 |
|
real (kind = dp), dimension(3) :: ul2 |
110 |
|
|
111 |
< |
if (.not.rf_initialized) then |
111 |
> |
integer :: localError |
112 |
> |
|
113 |
> |
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
114 |
|
write(default_error,*) 'Reaction field not initialized!' |
115 |
|
return |
116 |
|
endif |
117 |
+ |
|
118 |
+ |
if (.not.haveMomentMap) then |
119 |
+ |
localError = 0 |
120 |
+ |
call createMomentMap(localError) |
121 |
+ |
if ( localError .ne. 0 ) then |
122 |
+ |
call handleError("reaction-field", "MomentMap creation failed!") |
123 |
+ |
return |
124 |
+ |
end if |
125 |
+ |
endif |
126 |
|
|
127 |
|
if (rij.le.rrf) then |
128 |
|
|
129 |
|
if (rij.lt.rt) then |
130 |
|
taper = 1.0d0 |
131 |
|
else |
132 |
+ |
! write(*,*) 'rf in taper region' |
133 |
|
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
134 |
|
endif |
135 |
|
|
155 |
|
ul2(3) = u_l(3,atom2) |
156 |
|
#endif |
157 |
|
|
158 |
< |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
159 |
< |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
158 |
> |
mu1 = MomentMap(me1)%dipole_moment |
159 |
> |
mu2 = MomentMap(me2)%dipole_moment |
160 |
|
|
90 |
– |
|
161 |
|
#ifdef IS_MPI |
162 |
|
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
163 |
|
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
184 |
|
|
185 |
|
integer, intent(in) :: atom1 |
186 |
|
real(kind=dp), intent(in) :: mu1 |
187 |
< |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
187 |
> |
real(kind=dp), dimension(3,nLocal) :: u_l |
188 |
|
|
189 |
|
!! should work for both MPI and non-MPI version since this is not pairwise. |
190 |
|
rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
200 |
|
real (kind=dp), intent(in) :: mu1 |
201 |
|
real (kind=dp), intent(inout) :: rfpot |
202 |
|
logical, intent(in) :: do_pot |
203 |
< |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
204 |
< |
real (kind = dp), dimension(3,getNlocal()) :: t |
203 |
> |
real (kind = dp), dimension(3,nLocal) :: u_l |
204 |
> |
real (kind = dp), dimension(3,nLocal) :: t |
205 |
|
|
206 |
< |
if (.not.rf_initialized) then |
206 |
> |
integer :: localError |
207 |
> |
|
208 |
> |
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
209 |
|
write(default_error,*) 'Reaction field not initialized!' |
210 |
|
return |
211 |
|
endif |
212 |
|
|
213 |
+ |
if (.not.haveMomentMap) then |
214 |
+ |
localError = 0 |
215 |
+ |
call createMomentMap(localError) |
216 |
+ |
if ( localError .ne. 0 ) then |
217 |
+ |
call handleError("reaction-field", "MomentMap creation failed!") |
218 |
+ |
return |
219 |
+ |
end if |
220 |
+ |
endif |
221 |
+ |
|
222 |
|
! compute torques on dipoles: |
223 |
|
! pre converts from mu in units of debye to kcal/mol |
224 |
|
|
234 |
|
rfpot = rfpot - 0.5d0 * pre * mu1 * & |
235 |
|
(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
236 |
|
endif |
237 |
< |
|
237 |
> |
|
238 |
|
return |
239 |
|
end subroutine reaction_field_final |
240 |
|
|
243 |
|
integer, intent(in) :: atom1, atom2 |
244 |
|
real(kind=dp), dimension(3), intent(in) :: d |
245 |
|
real(kind=dp), intent(in) :: rij |
246 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
247 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
246 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
247 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
248 |
|
logical, intent(in) :: do_stress |
249 |
|
|
250 |
|
real (kind = dp), dimension(3) :: ul1 |
251 |
|
real (kind = dp), dimension(3) :: ul2 |
252 |
|
real (kind = dp) :: dtdr |
253 |
|
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
254 |
< |
integer :: me1, me2 |
254 |
> |
integer :: me1, me2, id1, id2 |
255 |
|
real (kind = dp) :: mu1, mu2 |
256 |
|
|
257 |
< |
if (.not.rf_initialized) then |
257 |
> |
integer :: localError |
258 |
> |
|
259 |
> |
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
260 |
|
write(default_error,*) 'Reaction field not initialized!' |
261 |
|
return |
262 |
|
endif |
263 |
|
|
264 |
+ |
if (.not.haveMomentMap) then |
265 |
+ |
localError = 0 |
266 |
+ |
call createMomentMap(localError) |
267 |
+ |
if ( localError .ne. 0 ) then |
268 |
+ |
call handleError("reaction-field", "MomentMap creation failed!") |
269 |
+ |
return |
270 |
+ |
end if |
271 |
+ |
endif |
272 |
+ |
|
273 |
|
if (rij.le.rrf) then |
274 |
|
|
275 |
|
if (rij.lt.rt) then |
276 |
|
dtdr = 0.0d0 |
277 |
|
else |
278 |
+ |
! write(*,*) 'rf correct in taper region' |
279 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
280 |
|
endif |
281 |
|
|
301 |
|
ul2(3) = u_l(3,atom2) |
302 |
|
#endif |
303 |
|
|
304 |
< |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
305 |
< |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
304 |
> |
mu1 = MomentMap(me1)%dipole_moment |
305 |
> |
mu2 = MomentMap(me2)%dipole_moment |
306 |
|
|
307 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
308 |
|
|
329 |
|
#endif |
330 |
|
|
331 |
|
if (do_stress) then |
239 |
– |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
332 |
|
|
333 |
+ |
#ifdef IS_MPI |
334 |
+ |
id1 = tagRow(atom1) |
335 |
+ |
id2 = tagColumn(atom2) |
336 |
+ |
#else |
337 |
+ |
id1 = atom1 |
338 |
+ |
id2 = atom2 |
339 |
+ |
#endif |
340 |
+ |
|
341 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
342 |
+ |
|
343 |
|
! because the d vector is the rj - ri vector, and |
344 |
|
! because dudx, dudy, and dudz are the |
345 |
|
! (positive) force on atom i (negative on atom j) we need |