| 1 |
mmeineke |
377 |
module reaction_field |
| 2 |
|
|
use force_globals |
| 3 |
|
|
use definitions |
| 4 |
|
|
use atype_module |
| 5 |
|
|
use vector_class |
| 6 |
chuckv |
460 |
use simulation |
| 7 |
chuckv |
901 |
use status |
| 8 |
mmeineke |
377 |
#ifdef IS_MPI |
| 9 |
|
|
use mpiSimulation |
| 10 |
|
|
#endif |
| 11 |
|
|
implicit none |
| 12 |
|
|
|
| 13 |
mmeineke |
626 |
PRIVATE |
| 14 |
|
|
|
| 15 |
|
|
real(kind=dp), save :: rrf = 1.0_dp |
| 16 |
mmeineke |
377 |
real(kind=dp), save :: rt |
| 17 |
mmeineke |
626 |
real(kind=dp), save :: dielect = 1.0_dp |
| 18 |
|
|
real(kind=dp), save :: rrfsq = 1.0_dp |
| 19 |
mmeineke |
377 |
real(kind=dp), save :: pre |
| 20 |
chuckv |
901 |
logical, save :: haveCutoffs = .false. |
| 21 |
|
|
logical, save :: haveMomentMap = .false. |
| 22 |
|
|
logical, save :: haveDielectric = .false. |
| 23 |
mmeineke |
377 |
|
| 24 |
chuckv |
901 |
type :: MomentList |
| 25 |
|
|
real(kind=DP) :: dipole_moment = 0.0_DP |
| 26 |
|
|
end type MomentList |
| 27 |
|
|
|
| 28 |
|
|
type(MomentList), dimension(:),allocatable :: MomentMap |
| 29 |
|
|
|
| 30 |
mmeineke |
626 |
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 |
mmeineke |
377 |
contains |
| 38 |
|
|
|
| 39 |
mmeineke |
626 |
subroutine initialize_rf(this_dielect) |
| 40 |
|
|
real(kind=dp), intent(in) :: this_dielect |
| 41 |
|
|
|
| 42 |
|
|
dielect = this_dielect |
| 43 |
mmeineke |
377 |
|
| 44 |
mmeineke |
626 |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 45 |
|
|
|
| 46 |
chuckv |
901 |
haveDielectric = .true. |
| 47 |
mmeineke |
626 |
|
| 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 |
mmeineke |
377 |
rrf = this_rrf |
| 56 |
mmeineke |
626 |
rt = this_rt |
| 57 |
|
|
|
| 58 |
mmeineke |
377 |
rrfsq = rrf * rrf |
| 59 |
|
|
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 60 |
|
|
|
| 61 |
chuckv |
901 |
haveCutoffs = .true. |
| 62 |
gezelter |
394 |
|
| 63 |
mmeineke |
626 |
end subroutine setCutoffsRF |
| 64 |
|
|
|
| 65 |
chuckv |
901 |
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 |
|
|
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 |
mmeineke |
377 |
subroutine accumulate_rf(atom1, atom2, rij, u_l) |
| 101 |
|
|
|
| 102 |
|
|
integer, intent(in) :: atom1, atom2 |
| 103 |
|
|
real (kind = dp), intent(in) :: rij |
| 104 |
chuckv |
898 |
real (kind = dp), dimension(3,nLocal) :: u_l |
| 105 |
mmeineke |
377 |
|
| 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 |
chuckv |
901 |
integer :: localError |
| 112 |
|
|
|
| 113 |
|
|
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 114 |
mmeineke |
377 |
write(default_error,*) 'Reaction field not initialized!' |
| 115 |
|
|
return |
| 116 |
|
|
endif |
| 117 |
chuckv |
901 |
|
| 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 |
mmeineke |
377 |
|
| 127 |
|
|
if (rij.le.rrf) then |
| 128 |
|
|
|
| 129 |
|
|
if (rij.lt.rt) then |
| 130 |
|
|
taper = 1.0d0 |
| 131 |
|
|
else |
| 132 |
chrisfen |
999 |
! write(*,*) 'rf in taper region' |
| 133 |
mmeineke |
377 |
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 134 |
|
|
endif |
| 135 |
|
|
|
| 136 |
|
|
#ifdef IS_MPI |
| 137 |
|
|
me1 = atid_Row(atom1) |
| 138 |
|
|
ul1(1) = u_l_Row(1,atom1) |
| 139 |
|
|
ul1(2) = u_l_Row(2,atom1) |
| 140 |
|
|
ul1(3) = u_l_Row(3,atom1) |
| 141 |
|
|
|
| 142 |
|
|
me2 = atid_Col(atom2) |
| 143 |
|
|
ul2(1) = u_l_Col(1,atom2) |
| 144 |
|
|
ul2(2) = u_l_Col(2,atom2) |
| 145 |
|
|
ul2(3) = u_l_Col(3,atom2) |
| 146 |
|
|
#else |
| 147 |
|
|
me1 = atid(atom1) |
| 148 |
|
|
ul1(1) = u_l(1,atom1) |
| 149 |
|
|
ul1(2) = u_l(2,atom1) |
| 150 |
|
|
ul1(3) = u_l(3,atom1) |
| 151 |
|
|
|
| 152 |
|
|
me2 = atid(atom2) |
| 153 |
|
|
ul2(1) = u_l(1,atom2) |
| 154 |
|
|
ul2(2) = u_l(2,atom2) |
| 155 |
|
|
ul2(3) = u_l(3,atom2) |
| 156 |
|
|
#endif |
| 157 |
|
|
|
| 158 |
chuckv |
901 |
mu1 = MomentMap(me1)%dipole_moment |
| 159 |
|
|
mu2 = MomentMap(me2)%dipole_moment |
| 160 |
mmeineke |
377 |
|
| 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 |
| 164 |
|
|
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
| 165 |
|
|
|
| 166 |
gezelter |
394 |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
| 167 |
|
|
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
| 168 |
|
|
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
| 169 |
mmeineke |
377 |
#else |
| 170 |
|
|
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
| 171 |
|
|
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
| 172 |
|
|
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
| 173 |
|
|
|
| 174 |
gezelter |
394 |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
| 175 |
|
|
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
| 176 |
|
|
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
| 177 |
mmeineke |
377 |
#endif |
| 178 |
|
|
|
| 179 |
|
|
endif |
| 180 |
|
|
return |
| 181 |
|
|
end subroutine accumulate_rf |
| 182 |
|
|
|
| 183 |
|
|
subroutine accumulate_self_rf(atom1, mu1, u_l) |
| 184 |
|
|
|
| 185 |
|
|
integer, intent(in) :: atom1 |
| 186 |
|
|
real(kind=dp), intent(in) :: mu1 |
| 187 |
chuckv |
898 |
real(kind=dp), dimension(3,nLocal) :: u_l |
| 188 |
mmeineke |
377 |
|
| 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 |
| 191 |
|
|
rf(2,atom1) = rf(2,atom1) + u_l(2,atom1)*mu1 |
| 192 |
|
|
rf(3,atom1) = rf(3,atom1) + u_l(3,atom1)*mu1 |
| 193 |
|
|
|
| 194 |
|
|
return |
| 195 |
|
|
end subroutine accumulate_self_rf |
| 196 |
|
|
|
| 197 |
|
|
subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot) |
| 198 |
|
|
|
| 199 |
|
|
integer, intent(in) :: a1 |
| 200 |
|
|
real (kind=dp), intent(in) :: mu1 |
| 201 |
|
|
real (kind=dp), intent(inout) :: rfpot |
| 202 |
|
|
logical, intent(in) :: do_pot |
| 203 |
chuckv |
898 |
real (kind = dp), dimension(3,nLocal) :: u_l |
| 204 |
|
|
real (kind = dp), dimension(3,nLocal) :: t |
| 205 |
mmeineke |
377 |
|
| 206 |
chuckv |
901 |
integer :: localError |
| 207 |
|
|
|
| 208 |
|
|
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 209 |
mmeineke |
377 |
write(default_error,*) 'Reaction field not initialized!' |
| 210 |
|
|
return |
| 211 |
|
|
endif |
| 212 |
|
|
|
| 213 |
chuckv |
901 |
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 |
mmeineke |
377 |
! compute torques on dipoles: |
| 223 |
|
|
! pre converts from mu in units of debye to kcal/mol |
| 224 |
|
|
|
| 225 |
gezelter |
394 |
! The torque contribution is dipole cross reaction_field |
| 226 |
|
|
|
| 227 |
mmeineke |
377 |
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
| 228 |
|
|
t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
| 229 |
|
|
t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |
| 230 |
|
|
|
| 231 |
|
|
! the potential contribution is -1/2 dipole dot reaction_field |
| 232 |
|
|
|
| 233 |
|
|
if (do_pot) then |
| 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 |
chrisfen |
999 |
|
| 238 |
mmeineke |
377 |
return |
| 239 |
|
|
end subroutine reaction_field_final |
| 240 |
|
|
|
| 241 |
|
|
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, f, do_stress) |
| 242 |
|
|
|
| 243 |
|
|
integer, intent(in) :: atom1, atom2 |
| 244 |
|
|
real(kind=dp), dimension(3), intent(in) :: d |
| 245 |
|
|
real(kind=dp), intent(in) :: rij |
| 246 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 247 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 248 |
mmeineke |
377 |
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 |
gezelter |
730 |
integer :: me1, me2, id1, id2 |
| 255 |
mmeineke |
377 |
real (kind = dp) :: mu1, mu2 |
| 256 |
|
|
|
| 257 |
chuckv |
901 |
integer :: localError |
| 258 |
|
|
|
| 259 |
|
|
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 260 |
mmeineke |
377 |
write(default_error,*) 'Reaction field not initialized!' |
| 261 |
|
|
return |
| 262 |
|
|
endif |
| 263 |
|
|
|
| 264 |
chuckv |
901 |
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 |
mmeineke |
377 |
if (rij.le.rrf) then |
| 274 |
|
|
|
| 275 |
|
|
if (rij.lt.rt) then |
| 276 |
|
|
dtdr = 0.0d0 |
| 277 |
|
|
else |
| 278 |
chrisfen |
999 |
! write(*,*) 'rf correct in taper region' |
| 279 |
mmeineke |
377 |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 280 |
|
|
endif |
| 281 |
|
|
|
| 282 |
|
|
#ifdef IS_MPI |
| 283 |
|
|
me1 = atid_Row(atom1) |
| 284 |
|
|
ul1(1) = u_l_Row(1,atom1) |
| 285 |
|
|
ul1(2) = u_l_Row(2,atom1) |
| 286 |
|
|
ul1(3) = u_l_Row(3,atom1) |
| 287 |
|
|
|
| 288 |
|
|
me2 = atid_Col(atom2) |
| 289 |
|
|
ul2(1) = u_l_Col(1,atom2) |
| 290 |
|
|
ul2(2) = u_l_Col(2,atom2) |
| 291 |
|
|
ul2(3) = u_l_Col(3,atom2) |
| 292 |
|
|
#else |
| 293 |
|
|
me1 = atid(atom1) |
| 294 |
|
|
ul1(1) = u_l(1,atom1) |
| 295 |
|
|
ul1(2) = u_l(2,atom1) |
| 296 |
|
|
ul1(3) = u_l(3,atom1) |
| 297 |
|
|
|
| 298 |
|
|
me2 = atid(atom2) |
| 299 |
|
|
ul2(1) = u_l(1,atom2) |
| 300 |
|
|
ul2(2) = u_l(2,atom2) |
| 301 |
|
|
ul2(3) = u_l(3,atom2) |
| 302 |
|
|
#endif |
| 303 |
|
|
|
| 304 |
chuckv |
901 |
mu1 = MomentMap(me1)%dipole_moment |
| 305 |
|
|
mu2 = MomentMap(me2)%dipole_moment |
| 306 |
mmeineke |
377 |
|
| 307 |
|
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 308 |
|
|
|
| 309 |
|
|
dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
| 310 |
|
|
dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
| 311 |
|
|
dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
| 312 |
|
|
|
| 313 |
|
|
#ifdef IS_MPI |
| 314 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 315 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 316 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 317 |
|
|
|
| 318 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 319 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 320 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 321 |
|
|
#else |
| 322 |
|
|
f(1,atom1) = f(1,atom1) + dudx |
| 323 |
|
|
f(2,atom1) = f(2,atom1) + dudy |
| 324 |
|
|
f(3,atom1) = f(3,atom1) + dudz |
| 325 |
|
|
|
| 326 |
|
|
f(1,atom2) = f(1,atom2) - dudx |
| 327 |
|
|
f(2,atom2) = f(2,atom2) - dudy |
| 328 |
|
|
f(3,atom2) = f(3,atom2) - dudz |
| 329 |
|
|
#endif |
| 330 |
|
|
|
| 331 |
|
|
if (do_stress) then |
| 332 |
gezelter |
611 |
|
| 333 |
gezelter |
730 |
#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 |
gezelter |
611 |
! 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 |
| 346 |
|
|
! a negative sign here: |
| 347 |
|
|
|
| 348 |
|
|
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 349 |
|
|
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 350 |
|
|
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 351 |
|
|
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 352 |
|
|
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 353 |
|
|
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 354 |
|
|
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 355 |
|
|
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 356 |
|
|
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 357 |
gezelter |
483 |
virial_Temp = virial_Temp + & |
| 358 |
|
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 359 |
|
|
endif |
| 360 |
mmeineke |
377 |
endif |
| 361 |
|
|
endif |
| 362 |
|
|
|
| 363 |
|
|
return |
| 364 |
|
|
end subroutine rf_correct_forces |
| 365 |
|
|
end module reaction_field |
