| 1 |
gezelter |
1930 |
!! |
| 2 |
|
|
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
|
!! |
| 4 |
|
|
!! The University of Notre Dame grants you ("Licensee") a |
| 5 |
|
|
!! non-exclusive, royalty free, license to use, modify and |
| 6 |
|
|
!! redistribute this software in source and binary code form, provided |
| 7 |
|
|
!! that the following conditions are met: |
| 8 |
|
|
!! |
| 9 |
|
|
!! 1. Acknowledgement of the program authors must be made in any |
| 10 |
|
|
!! publication of scientific results based in part on use of the |
| 11 |
|
|
!! program. An acceptable form of acknowledgement is citation of |
| 12 |
|
|
!! the article in which the program was described (Matthew |
| 13 |
|
|
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
|
|
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
|
|
!! Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
|
|
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
|
|
!! |
| 18 |
|
|
!! 2. Redistributions of source code must retain the above copyright |
| 19 |
|
|
!! notice, this list of conditions and the following disclaimer. |
| 20 |
|
|
!! |
| 21 |
|
|
!! 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
|
|
!! notice, this list of conditions and the following disclaimer in the |
| 23 |
|
|
!! documentation and/or other materials provided with the |
| 24 |
|
|
!! distribution. |
| 25 |
|
|
!! |
| 26 |
|
|
!! This software is provided "AS IS," without a warranty of any |
| 27 |
|
|
!! kind. All express or implied conditions, representations and |
| 28 |
|
|
!! warranties, including any implied warranty of merchantability, |
| 29 |
|
|
!! fitness for a particular purpose or non-infringement, are hereby |
| 30 |
|
|
!! excluded. The University of Notre Dame and its licensors shall not |
| 31 |
|
|
!! be liable for any damages suffered by licensee as a result of |
| 32 |
|
|
!! using, modifying or distributing the software or its |
| 33 |
|
|
!! derivatives. In no event will the University of Notre Dame or its |
| 34 |
|
|
!! licensors be liable for any lost revenue, profit or data, or for |
| 35 |
|
|
!! direct, indirect, special, consequential, incidental or punitive |
| 36 |
|
|
!! damages, however caused and regardless of the theory of liability, |
| 37 |
|
|
!! arising out of the use of or inability to use software, even if the |
| 38 |
|
|
!! University of Notre Dame has been advised of the possibility of |
| 39 |
|
|
!! such damages. |
| 40 |
|
|
!! |
| 41 |
|
|
|
| 42 |
gezelter |
1608 |
module reaction_field |
| 43 |
|
|
use force_globals |
| 44 |
|
|
use definitions |
| 45 |
|
|
use atype_module |
| 46 |
|
|
use vector_class |
| 47 |
|
|
use simulation |
| 48 |
|
|
use status |
| 49 |
|
|
#ifdef IS_MPI |
| 50 |
|
|
use mpiSimulation |
| 51 |
|
|
#endif |
| 52 |
|
|
implicit none |
| 53 |
|
|
|
| 54 |
|
|
PRIVATE |
| 55 |
|
|
|
| 56 |
|
|
real(kind=dp), save :: rrf = 1.0_dp |
| 57 |
|
|
real(kind=dp), save :: rt |
| 58 |
|
|
real(kind=dp), save :: dielect = 1.0_dp |
| 59 |
|
|
real(kind=dp), save :: rrfsq = 1.0_dp |
| 60 |
|
|
real(kind=dp), save :: pre |
| 61 |
|
|
logical, save :: haveCutoffs = .false. |
| 62 |
|
|
logical, save :: haveMomentMap = .false. |
| 63 |
|
|
logical, save :: haveDielectric = .false. |
| 64 |
|
|
|
| 65 |
|
|
type :: MomentList |
| 66 |
|
|
real(kind=DP) :: dipole_moment = 0.0_DP |
| 67 |
|
|
end type MomentList |
| 68 |
|
|
|
| 69 |
|
|
type(MomentList), dimension(:),allocatable :: MomentMap |
| 70 |
|
|
|
| 71 |
|
|
PUBLIC::initialize_rf |
| 72 |
|
|
PUBLIC::setCutoffsRF |
| 73 |
|
|
PUBLIC::accumulate_rf |
| 74 |
|
|
PUBLIC::accumulate_self_rf |
| 75 |
|
|
PUBLIC::reaction_field_final |
| 76 |
|
|
PUBLIC::rf_correct_forces |
| 77 |
|
|
|
| 78 |
|
|
contains |
| 79 |
|
|
|
| 80 |
|
|
subroutine initialize_rf(this_dielect) |
| 81 |
|
|
real(kind=dp), intent(in) :: this_dielect |
| 82 |
|
|
|
| 83 |
|
|
dielect = this_dielect |
| 84 |
|
|
|
| 85 |
|
|
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 86 |
|
|
|
| 87 |
|
|
haveDielectric = .true. |
| 88 |
|
|
|
| 89 |
|
|
return |
| 90 |
|
|
end subroutine initialize_rf |
| 91 |
|
|
|
| 92 |
|
|
subroutine setCutoffsRF( this_rrf, this_rt ) |
| 93 |
|
|
|
| 94 |
|
|
real(kind=dp), intent(in) :: this_rrf, this_rt |
| 95 |
|
|
|
| 96 |
|
|
rrf = this_rrf |
| 97 |
|
|
rt = this_rt |
| 98 |
|
|
|
| 99 |
|
|
rrfsq = rrf * rrf |
| 100 |
|
|
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 101 |
|
|
|
| 102 |
|
|
haveCutoffs = .true. |
| 103 |
|
|
|
| 104 |
|
|
end subroutine setCutoffsRF |
| 105 |
|
|
|
| 106 |
|
|
subroutine createMomentMap(status) |
| 107 |
|
|
integer :: nAtypes |
| 108 |
|
|
integer :: status |
| 109 |
|
|
integer :: i |
| 110 |
|
|
real (kind=DP) :: thisDP |
| 111 |
|
|
logical :: thisProperty |
| 112 |
|
|
|
| 113 |
|
|
status = 0 |
| 114 |
|
|
|
| 115 |
|
|
nAtypes = getSize(atypes) |
| 116 |
|
|
|
| 117 |
|
|
if (nAtypes == 0) then |
| 118 |
|
|
status = -1 |
| 119 |
|
|
return |
| 120 |
|
|
end if |
| 121 |
|
|
|
| 122 |
|
|
if (.not. allocated(MomentMap)) then |
| 123 |
|
|
allocate(MomentMap(nAtypes)) |
| 124 |
|
|
endif |
| 125 |
|
|
|
| 126 |
|
|
do i = 1, nAtypes |
| 127 |
|
|
|
| 128 |
|
|
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 129 |
|
|
|
| 130 |
|
|
if (thisProperty) then |
| 131 |
|
|
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 132 |
|
|
MomentMap(i)%dipole_moment = thisDP |
| 133 |
|
|
endif |
| 134 |
|
|
|
| 135 |
|
|
end do |
| 136 |
|
|
|
| 137 |
|
|
haveMomentMap = .true. |
| 138 |
|
|
|
| 139 |
|
|
end subroutine createMomentMap |
| 140 |
|
|
|
| 141 |
gezelter |
1930 |
subroutine accumulate_rf(atom1, atom2, rij, eFrame, taper) |
| 142 |
gezelter |
1608 |
|
| 143 |
|
|
integer, intent(in) :: atom1, atom2 |
| 144 |
|
|
real (kind = dp), intent(in) :: rij |
| 145 |
gezelter |
1930 |
real (kind = dp), dimension(9,nLocal) :: eFrame |
| 146 |
gezelter |
1608 |
|
| 147 |
|
|
integer :: me1, me2 |
| 148 |
|
|
real (kind = dp), intent(in) :: taper |
| 149 |
|
|
real (kind = dp):: mu1, mu2 |
| 150 |
|
|
real (kind = dp), dimension(3) :: ul1 |
| 151 |
|
|
real (kind = dp), dimension(3) :: ul2 |
| 152 |
|
|
|
| 153 |
|
|
integer :: localError |
| 154 |
|
|
|
| 155 |
|
|
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 156 |
|
|
write(default_error,*) 'Reaction field not initialized!' |
| 157 |
|
|
return |
| 158 |
|
|
endif |
| 159 |
|
|
|
| 160 |
|
|
if (.not.haveMomentMap) then |
| 161 |
|
|
localError = 0 |
| 162 |
|
|
call createMomentMap(localError) |
| 163 |
|
|
if ( localError .ne. 0 ) then |
| 164 |
|
|
call handleError("reaction-field", "MomentMap creation failed!") |
| 165 |
|
|
return |
| 166 |
|
|
end if |
| 167 |
|
|
endif |
| 168 |
|
|
|
| 169 |
|
|
|
| 170 |
|
|
#ifdef IS_MPI |
| 171 |
|
|
me1 = atid_Row(atom1) |
| 172 |
gezelter |
1930 |
ul1(1) = eFrame_Row(3,atom1) |
| 173 |
|
|
ul1(2) = eFrame_Row(6,atom1) |
| 174 |
|
|
ul1(3) = eFrame_Row(9,atom1) |
| 175 |
gezelter |
1608 |
|
| 176 |
|
|
me2 = atid_Col(atom2) |
| 177 |
gezelter |
1930 |
ul2(1) = eFrame_Col(3,atom2) |
| 178 |
|
|
ul2(2) = eFrame_Col(6,atom2) |
| 179 |
|
|
ul2(3) = eFrame_Col(9,atom2) |
| 180 |
gezelter |
1608 |
#else |
| 181 |
|
|
me1 = atid(atom1) |
| 182 |
gezelter |
1930 |
ul1(1) = eFrame(3,atom1) |
| 183 |
|
|
ul1(2) = eFrame(6,atom1) |
| 184 |
|
|
ul1(3) = eFrame(9,atom1) |
| 185 |
gezelter |
1608 |
|
| 186 |
|
|
me2 = atid(atom2) |
| 187 |
gezelter |
1930 |
ul2(1) = eFrame(3,atom2) |
| 188 |
|
|
ul2(2) = eFrame(6,atom2) |
| 189 |
|
|
ul2(3) = eFrame(9,atom2) |
| 190 |
gezelter |
1608 |
#endif |
| 191 |
|
|
|
| 192 |
|
|
mu1 = MomentMap(me1)%dipole_moment |
| 193 |
|
|
mu2 = MomentMap(me2)%dipole_moment |
| 194 |
|
|
|
| 195 |
|
|
#ifdef IS_MPI |
| 196 |
|
|
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
| 197 |
|
|
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
| 198 |
|
|
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
| 199 |
|
|
|
| 200 |
|
|
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
| 201 |
|
|
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
| 202 |
|
|
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
| 203 |
|
|
#else |
| 204 |
|
|
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
| 205 |
|
|
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
| 206 |
|
|
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
| 207 |
|
|
|
| 208 |
|
|
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
| 209 |
|
|
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
| 210 |
|
|
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
| 211 |
|
|
#endif |
| 212 |
|
|
|
| 213 |
|
|
|
| 214 |
|
|
return |
| 215 |
|
|
end subroutine accumulate_rf |
| 216 |
|
|
|
| 217 |
gezelter |
1930 |
subroutine accumulate_self_rf(atom1, mu1, eFrame) |
| 218 |
gezelter |
1608 |
|
| 219 |
|
|
integer, intent(in) :: atom1 |
| 220 |
|
|
real(kind=dp), intent(in) :: mu1 |
| 221 |
gezelter |
1930 |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 222 |
gezelter |
1608 |
|
| 223 |
|
|
!! should work for both MPI and non-MPI version since this is not pairwise. |
| 224 |
gezelter |
1930 |
rf(1,atom1) = rf(1,atom1) + eFrame(3,atom1)*mu1 |
| 225 |
|
|
rf(2,atom1) = rf(2,atom1) + eFrame(6,atom1)*mu1 |
| 226 |
|
|
rf(3,atom1) = rf(3,atom1) + eFrame(9,atom1)*mu1 |
| 227 |
gezelter |
1608 |
|
| 228 |
|
|
return |
| 229 |
|
|
end subroutine accumulate_self_rf |
| 230 |
|
|
|
| 231 |
gezelter |
1930 |
subroutine reaction_field_final(a1, mu1, eFrame, rfpot, t, do_pot) |
| 232 |
gezelter |
1608 |
|
| 233 |
|
|
integer, intent(in) :: a1 |
| 234 |
|
|
real (kind=dp), intent(in) :: mu1 |
| 235 |
|
|
real (kind=dp), intent(inout) :: rfpot |
| 236 |
|
|
logical, intent(in) :: do_pot |
| 237 |
gezelter |
1930 |
real (kind = dp), dimension(9,nLocal) :: eFrame |
| 238 |
gezelter |
1608 |
real (kind = dp), dimension(3,nLocal) :: t |
| 239 |
|
|
|
| 240 |
|
|
integer :: localError |
| 241 |
|
|
|
| 242 |
|
|
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 243 |
|
|
write(default_error,*) 'Reaction field not initialized!' |
| 244 |
|
|
return |
| 245 |
|
|
endif |
| 246 |
|
|
|
| 247 |
|
|
if (.not.haveMomentMap) then |
| 248 |
|
|
localError = 0 |
| 249 |
|
|
call createMomentMap(localError) |
| 250 |
|
|
if ( localError .ne. 0 ) then |
| 251 |
|
|
call handleError("reaction-field", "MomentMap creation failed!") |
| 252 |
|
|
return |
| 253 |
|
|
end if |
| 254 |
|
|
endif |
| 255 |
|
|
|
| 256 |
|
|
! compute torques on dipoles: |
| 257 |
|
|
! pre converts from mu in units of debye to kcal/mol |
| 258 |
|
|
|
| 259 |
|
|
! The torque contribution is dipole cross reaction_field |
| 260 |
|
|
|
| 261 |
gezelter |
1930 |
t(1,a1) = t(1,a1) + pre*mu1*(eFrame(6,a1)*rf(3,a1) - eFrame(9,a1)*rf(2,a1)) |
| 262 |
|
|
t(2,a1) = t(2,a1) + pre*mu1*(eFrame(9,a1)*rf(1,a1) - eFrame(3,a1)*rf(3,a1)) |
| 263 |
|
|
t(3,a1) = t(3,a1) + pre*mu1*(eFrame(3,a1)*rf(2,a1) - eFrame(6,a1)*rf(1,a1)) |
| 264 |
gezelter |
1608 |
|
| 265 |
|
|
! the potential contribution is -1/2 dipole dot reaction_field |
| 266 |
|
|
|
| 267 |
|
|
if (do_pot) then |
| 268 |
|
|
rfpot = rfpot - 0.5d0 * pre * mu1 * & |
| 269 |
gezelter |
1930 |
(rf(1,a1)*eFrame(3,a1) + rf(2,a1)*eFrame(6,a1) + rf(3,a1)*eFrame(9,a1)) |
| 270 |
gezelter |
1608 |
endif |
| 271 |
|
|
|
| 272 |
|
|
return |
| 273 |
|
|
end subroutine reaction_field_final |
| 274 |
|
|
|
| 275 |
gezelter |
1930 |
subroutine rf_correct_forces(atom1, atom2, d, rij, eFrame, taper, f, fpair) |
| 276 |
gezelter |
1608 |
|
| 277 |
|
|
integer, intent(in) :: atom1, atom2 |
| 278 |
|
|
real(kind=dp), dimension(3), intent(in) :: d |
| 279 |
|
|
real(kind=dp), intent(in) :: rij, taper |
| 280 |
gezelter |
1930 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 281 |
gezelter |
1608 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 282 |
|
|
real( kind = dp ), dimension(3), intent(inout) :: fpair |
| 283 |
|
|
|
| 284 |
|
|
real (kind = dp), dimension(3) :: ul1 |
| 285 |
|
|
real (kind = dp), dimension(3) :: ul2 |
| 286 |
|
|
real (kind = dp) :: dtdr |
| 287 |
|
|
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
| 288 |
|
|
integer :: me1, me2, id1, id2 |
| 289 |
|
|
real (kind = dp) :: mu1, mu2 |
| 290 |
|
|
|
| 291 |
|
|
integer :: localError |
| 292 |
|
|
|
| 293 |
|
|
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 294 |
|
|
write(default_error,*) 'Reaction field not initialized!' |
| 295 |
|
|
return |
| 296 |
|
|
endif |
| 297 |
|
|
|
| 298 |
|
|
if (.not.haveMomentMap) then |
| 299 |
|
|
localError = 0 |
| 300 |
|
|
call createMomentMap(localError) |
| 301 |
|
|
if ( localError .ne. 0 ) then |
| 302 |
|
|
call handleError("reaction-field", "MomentMap creation failed!") |
| 303 |
|
|
return |
| 304 |
|
|
end if |
| 305 |
|
|
endif |
| 306 |
|
|
|
| 307 |
|
|
if (rij.le.rrf) then |
| 308 |
|
|
|
| 309 |
|
|
if (rij.lt.rt) then |
| 310 |
|
|
dtdr = 0.0d0 |
| 311 |
|
|
else |
| 312 |
|
|
! write(*,*) 'rf correct in taper region' |
| 313 |
|
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 314 |
|
|
endif |
| 315 |
|
|
|
| 316 |
|
|
#ifdef IS_MPI |
| 317 |
|
|
me1 = atid_Row(atom1) |
| 318 |
gezelter |
1930 |
ul1(1) = eFrame_Row(3,atom1) |
| 319 |
|
|
ul1(2) = eFrame_Row(6,atom1) |
| 320 |
|
|
ul1(3) = eFrame_Row(9,atom1) |
| 321 |
gezelter |
1608 |
|
| 322 |
|
|
me2 = atid_Col(atom2) |
| 323 |
gezelter |
1930 |
ul2(1) = eFrame_Col(3,atom2) |
| 324 |
|
|
ul2(2) = eFrame_Col(6,atom2) |
| 325 |
|
|
ul2(3) = eFrame_Col(9,atom2) |
| 326 |
gezelter |
1608 |
#else |
| 327 |
|
|
me1 = atid(atom1) |
| 328 |
gezelter |
1930 |
ul1(1) = eFrame(3,atom1) |
| 329 |
|
|
ul1(2) = eFrame(6,atom1) |
| 330 |
|
|
ul1(3) = eFrame(9,atom1) |
| 331 |
gezelter |
1608 |
|
| 332 |
|
|
me2 = atid(atom2) |
| 333 |
gezelter |
1930 |
ul2(1) = eFrame(3,atom2) |
| 334 |
|
|
ul2(2) = eFrame(6,atom2) |
| 335 |
|
|
ul2(3) = eFrame(9,atom2) |
| 336 |
gezelter |
1608 |
#endif |
| 337 |
|
|
|
| 338 |
|
|
mu1 = MomentMap(me1)%dipole_moment |
| 339 |
|
|
mu2 = MomentMap(me2)%dipole_moment |
| 340 |
|
|
|
| 341 |
|
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 342 |
|
|
|
| 343 |
|
|
dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
| 344 |
|
|
dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
| 345 |
|
|
dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
| 346 |
|
|
|
| 347 |
|
|
#ifdef IS_MPI |
| 348 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 349 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 350 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 351 |
|
|
|
| 352 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 353 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 354 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 355 |
|
|
#else |
| 356 |
|
|
f(1,atom1) = f(1,atom1) + dudx |
| 357 |
|
|
f(2,atom1) = f(2,atom1) + dudy |
| 358 |
|
|
f(3,atom1) = f(3,atom1) + dudz |
| 359 |
|
|
|
| 360 |
|
|
f(1,atom2) = f(1,atom2) - dudx |
| 361 |
|
|
f(2,atom2) = f(2,atom2) - dudy |
| 362 |
|
|
f(3,atom2) = f(3,atom2) - dudz |
| 363 |
|
|
#endif |
| 364 |
|
|
|
| 365 |
|
|
#ifdef IS_MPI |
| 366 |
|
|
id1 = AtomRowToGlobal(atom1) |
| 367 |
|
|
id2 = AtomColToGlobal(atom2) |
| 368 |
|
|
#else |
| 369 |
|
|
id1 = atom1 |
| 370 |
|
|
id2 = atom2 |
| 371 |
|
|
#endif |
| 372 |
|
|
|
| 373 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 374 |
|
|
|
| 375 |
|
|
fpair(1) = fpair(1) + dudx |
| 376 |
|
|
fpair(2) = fpair(2) + dudy |
| 377 |
|
|
fpair(3) = fpair(3) + dudz |
| 378 |
|
|
|
| 379 |
|
|
endif |
| 380 |
|
|
|
| 381 |
|
|
end if |
| 382 |
|
|
return |
| 383 |
|
|
end subroutine rf_correct_forces |
| 384 |
|
|
end module reaction_field |
