| 1 |
gezelter |
411 |
!! |
| 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 |
|
|
module electrostatic_module |
| 43 |
|
|
|
| 44 |
|
|
use force_globals |
| 45 |
|
|
use definitions |
| 46 |
|
|
use atype_module |
| 47 |
|
|
use vector_class |
| 48 |
|
|
use simulation |
| 49 |
|
|
use status |
| 50 |
|
|
#ifdef IS_MPI |
| 51 |
|
|
use mpiSimulation |
| 52 |
|
|
#endif |
| 53 |
|
|
implicit none |
| 54 |
|
|
|
| 55 |
|
|
PRIVATE |
| 56 |
|
|
|
| 57 |
gezelter |
434 |
!! these prefactors convert the multipole interactions into kcal / mol |
| 58 |
|
|
!! all were computed assuming distances are measured in angstroms |
| 59 |
|
|
!! Charge-Charge, assuming charges are measured in electrons |
| 60 |
gezelter |
411 |
real(kind=dp), parameter :: pre11 = 332.0637778_dp |
| 61 |
gezelter |
434 |
!! Charge-Dipole, assuming charges are measured in electrons, and |
| 62 |
|
|
!! dipoles are measured in debyes |
| 63 |
|
|
real(kind=dp), parameter :: pre12 = 69.13373_dp |
| 64 |
|
|
!! Dipole-Dipole, assuming dipoles are measured in debyes |
| 65 |
|
|
real(kind=dp), parameter :: pre22 = 14.39325_dp |
| 66 |
|
|
!! Charge-Quadrupole, assuming charges are measured in electrons, and |
| 67 |
|
|
!! quadrupoles are measured in 10^-26 esu cm^2 |
| 68 |
|
|
!! This unit is also known affectionately as an esu centi-barn. |
| 69 |
|
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
| 70 |
gezelter |
411 |
|
| 71 |
|
|
public :: newElectrostaticType |
| 72 |
|
|
public :: setCharge |
| 73 |
|
|
public :: setDipoleMoment |
| 74 |
|
|
public :: setSplitDipoleDistance |
| 75 |
|
|
public :: setQuadrupoleMoments |
| 76 |
|
|
public :: doElectrostaticPair |
| 77 |
|
|
public :: getCharge |
| 78 |
|
|
public :: getDipoleMoment |
| 79 |
|
|
|
| 80 |
|
|
type :: Electrostatic |
| 81 |
|
|
integer :: c_ident |
| 82 |
|
|
logical :: is_Charge = .false. |
| 83 |
|
|
logical :: is_Dipole = .false. |
| 84 |
|
|
logical :: is_SplitDipole = .false. |
| 85 |
|
|
logical :: is_Quadrupole = .false. |
| 86 |
|
|
real(kind=DP) :: charge = 0.0_DP |
| 87 |
|
|
real(kind=DP) :: dipole_moment = 0.0_DP |
| 88 |
|
|
real(kind=DP) :: split_dipole_distance = 0.0_DP |
| 89 |
|
|
real(kind=DP), dimension(3) :: quadrupole_moments = 0.0_DP |
| 90 |
|
|
end type Electrostatic |
| 91 |
|
|
|
| 92 |
|
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
| 93 |
|
|
|
| 94 |
|
|
contains |
| 95 |
|
|
|
| 96 |
|
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 97 |
|
|
is_SplitDipole, is_Quadrupole, status) |
| 98 |
|
|
|
| 99 |
|
|
integer, intent(in) :: c_ident |
| 100 |
|
|
logical, intent(in) :: is_Charge |
| 101 |
|
|
logical, intent(in) :: is_Dipole |
| 102 |
|
|
logical, intent(in) :: is_SplitDipole |
| 103 |
|
|
logical, intent(in) :: is_Quadrupole |
| 104 |
|
|
integer, intent(out) :: status |
| 105 |
|
|
integer :: nAtypes, myATID, i, j |
| 106 |
|
|
|
| 107 |
|
|
status = 0 |
| 108 |
|
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 109 |
|
|
|
| 110 |
|
|
!! Be simple-minded and assume that we need an ElectrostaticMap that |
| 111 |
|
|
!! is the same size as the total number of atom types |
| 112 |
|
|
|
| 113 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 114 |
|
|
|
| 115 |
|
|
nAtypes = getSize(atypes) |
| 116 |
|
|
|
| 117 |
|
|
if (nAtypes == 0) then |
| 118 |
|
|
status = -1 |
| 119 |
|
|
return |
| 120 |
|
|
end if |
| 121 |
|
|
|
| 122 |
|
|
if (.not. allocated(ElectrostaticMap)) then |
| 123 |
|
|
allocate(ElectrostaticMap(nAtypes)) |
| 124 |
|
|
endif |
| 125 |
|
|
|
| 126 |
|
|
end if |
| 127 |
|
|
|
| 128 |
|
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 129 |
|
|
status = -1 |
| 130 |
|
|
return |
| 131 |
|
|
endif |
| 132 |
|
|
|
| 133 |
|
|
! set the values for ElectrostaticMap for this atom type: |
| 134 |
|
|
|
| 135 |
|
|
ElectrostaticMap(myATID)%c_ident = c_ident |
| 136 |
|
|
ElectrostaticMap(myATID)%is_Charge = is_Charge |
| 137 |
|
|
ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
| 138 |
|
|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
| 139 |
|
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
| 140 |
|
|
|
| 141 |
|
|
end subroutine newElectrostaticType |
| 142 |
|
|
|
| 143 |
|
|
subroutine setCharge(c_ident, charge, status) |
| 144 |
|
|
integer, intent(in) :: c_ident |
| 145 |
|
|
real(kind=dp), intent(in) :: charge |
| 146 |
|
|
integer, intent(out) :: status |
| 147 |
|
|
integer :: myATID |
| 148 |
|
|
|
| 149 |
|
|
status = 0 |
| 150 |
|
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 151 |
|
|
|
| 152 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 153 |
|
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
| 154 |
|
|
status = -1 |
| 155 |
|
|
return |
| 156 |
|
|
end if |
| 157 |
|
|
|
| 158 |
|
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 159 |
|
|
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setCharge!") |
| 160 |
|
|
status = -1 |
| 161 |
|
|
return |
| 162 |
|
|
endif |
| 163 |
|
|
|
| 164 |
|
|
if (.not.ElectrostaticMap(myATID)%is_Charge) then |
| 165 |
|
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
| 166 |
|
|
status = -1 |
| 167 |
|
|
return |
| 168 |
|
|
endif |
| 169 |
|
|
|
| 170 |
|
|
ElectrostaticMap(myATID)%charge = charge |
| 171 |
|
|
end subroutine setCharge |
| 172 |
|
|
|
| 173 |
|
|
subroutine setDipoleMoment(c_ident, dipole_moment, status) |
| 174 |
|
|
integer, intent(in) :: c_ident |
| 175 |
|
|
real(kind=dp), intent(in) :: dipole_moment |
| 176 |
|
|
integer, intent(out) :: status |
| 177 |
|
|
integer :: myATID |
| 178 |
|
|
|
| 179 |
|
|
status = 0 |
| 180 |
|
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 181 |
|
|
|
| 182 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 183 |
|
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
| 184 |
|
|
status = -1 |
| 185 |
|
|
return |
| 186 |
|
|
end if |
| 187 |
|
|
|
| 188 |
|
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 189 |
|
|
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setDipoleMoment!") |
| 190 |
|
|
status = -1 |
| 191 |
|
|
return |
| 192 |
|
|
endif |
| 193 |
|
|
|
| 194 |
|
|
if (.not.ElectrostaticMap(myATID)%is_Dipole) then |
| 195 |
|
|
call handleError("electrostatic", "Attempt to setDipoleMoment of an atom type that is not a dipole!") |
| 196 |
|
|
status = -1 |
| 197 |
|
|
return |
| 198 |
|
|
endif |
| 199 |
|
|
|
| 200 |
|
|
ElectrostaticMap(myATID)%dipole_moment = dipole_moment |
| 201 |
|
|
end subroutine setDipoleMoment |
| 202 |
|
|
|
| 203 |
|
|
subroutine setSplitDipoleDistance(c_ident, split_dipole_distance, status) |
| 204 |
|
|
integer, intent(in) :: c_ident |
| 205 |
|
|
real(kind=dp), intent(in) :: split_dipole_distance |
| 206 |
|
|
integer, intent(out) :: status |
| 207 |
|
|
integer :: myATID |
| 208 |
|
|
|
| 209 |
|
|
status = 0 |
| 210 |
|
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 211 |
|
|
|
| 212 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 213 |
|
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
| 214 |
|
|
status = -1 |
| 215 |
|
|
return |
| 216 |
|
|
end if |
| 217 |
|
|
|
| 218 |
|
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 219 |
|
|
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setSplitDipoleDistance!") |
| 220 |
|
|
status = -1 |
| 221 |
|
|
return |
| 222 |
|
|
endif |
| 223 |
|
|
|
| 224 |
|
|
if (.not.ElectrostaticMap(myATID)%is_SplitDipole) then |
| 225 |
|
|
call handleError("electrostatic", "Attempt to setSplitDipoleDistance of an atom type that is not a splitDipole!") |
| 226 |
|
|
status = -1 |
| 227 |
|
|
return |
| 228 |
|
|
endif |
| 229 |
|
|
|
| 230 |
|
|
ElectrostaticMap(myATID)%split_dipole_distance = split_dipole_distance |
| 231 |
|
|
end subroutine setSplitDipoleDistance |
| 232 |
|
|
|
| 233 |
|
|
subroutine setQuadrupoleMoments(c_ident, quadrupole_moments, status) |
| 234 |
|
|
integer, intent(in) :: c_ident |
| 235 |
|
|
real(kind=dp), intent(in), dimension(3) :: quadrupole_moments |
| 236 |
|
|
integer, intent(out) :: status |
| 237 |
|
|
integer :: myATID, i, j |
| 238 |
|
|
|
| 239 |
|
|
status = 0 |
| 240 |
|
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 241 |
|
|
|
| 242 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 243 |
|
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
| 244 |
|
|
status = -1 |
| 245 |
|
|
return |
| 246 |
|
|
end if |
| 247 |
|
|
|
| 248 |
|
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 249 |
|
|
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setQuadrupoleMoments!") |
| 250 |
|
|
status = -1 |
| 251 |
|
|
return |
| 252 |
|
|
endif |
| 253 |
|
|
|
| 254 |
|
|
if (.not.ElectrostaticMap(myATID)%is_Quadrupole) then |
| 255 |
|
|
call handleError("electrostatic", "Attempt to setQuadrupoleMoments of an atom type that is not a quadrupole!") |
| 256 |
|
|
status = -1 |
| 257 |
|
|
return |
| 258 |
|
|
endif |
| 259 |
|
|
|
| 260 |
|
|
do i = 1, 3 |
| 261 |
|
|
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 262 |
|
|
quadrupole_moments(i) |
| 263 |
|
|
enddo |
| 264 |
|
|
|
| 265 |
|
|
end subroutine setQuadrupoleMoments |
| 266 |
|
|
|
| 267 |
|
|
|
| 268 |
|
|
function getCharge(atid) result (c) |
| 269 |
|
|
integer, intent(in) :: atid |
| 270 |
|
|
integer :: localError |
| 271 |
|
|
real(kind=dp) :: c |
| 272 |
|
|
|
| 273 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 274 |
|
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
| 275 |
|
|
return |
| 276 |
|
|
end if |
| 277 |
|
|
|
| 278 |
|
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
| 279 |
|
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
| 280 |
|
|
return |
| 281 |
|
|
endif |
| 282 |
|
|
|
| 283 |
|
|
c = ElectrostaticMap(atid)%charge |
| 284 |
|
|
end function getCharge |
| 285 |
|
|
|
| 286 |
|
|
function getDipoleMoment(atid) result (dm) |
| 287 |
|
|
integer, intent(in) :: atid |
| 288 |
|
|
integer :: localError |
| 289 |
|
|
real(kind=dp) :: dm |
| 290 |
|
|
|
| 291 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 292 |
|
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
| 293 |
|
|
return |
| 294 |
|
|
end if |
| 295 |
|
|
|
| 296 |
|
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
| 297 |
|
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
| 298 |
|
|
return |
| 299 |
|
|
endif |
| 300 |
|
|
|
| 301 |
|
|
dm = ElectrostaticMap(atid)%dipole_moment |
| 302 |
|
|
end function getDipoleMoment |
| 303 |
|
|
|
| 304 |
|
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 305 |
|
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 306 |
|
|
|
| 307 |
|
|
logical, intent(in) :: do_pot |
| 308 |
|
|
|
| 309 |
|
|
integer, intent(in) :: atom1, atom2 |
| 310 |
|
|
integer :: localError |
| 311 |
|
|
|
| 312 |
|
|
real(kind=dp), intent(in) :: rij, r2, sw |
| 313 |
|
|
real(kind=dp), intent(in), dimension(3) :: d |
| 314 |
|
|
real(kind=dp), intent(inout) :: vpair |
| 315 |
|
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 316 |
|
|
|
| 317 |
|
|
real( kind = dp ) :: pot |
| 318 |
|
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 319 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 320 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 321 |
|
|
|
| 322 |
|
|
real (kind = dp), dimension(3) :: ul_i |
| 323 |
|
|
real (kind = dp), dimension(3) :: ul_j |
| 324 |
|
|
|
| 325 |
|
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
| 326 |
|
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
| 327 |
|
|
integer :: me1, me2, id1, id2 |
| 328 |
|
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
| 329 |
|
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 330 |
gezelter |
421 |
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 331 |
gezelter |
411 |
real (kind=dp) :: pref, vterm, epot, dudr |
| 332 |
gezelter |
421 |
real (kind=dp) :: xhat, yhat, zhat |
| 333 |
gezelter |
411 |
real (kind=dp) :: dudx, dudy, dudz |
| 334 |
|
|
real (kind=dp) :: drdxj, drdyj, drdzj |
| 335 |
|
|
real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz |
| 336 |
gezelter |
421 |
real (kind=dp) :: scale, sc2, bigR |
| 337 |
gezelter |
411 |
|
| 338 |
|
|
if (.not.allocated(ElectrostaticMap)) then |
| 339 |
|
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 340 |
|
|
return |
| 341 |
|
|
end if |
| 342 |
|
|
|
| 343 |
|
|
#ifdef IS_MPI |
| 344 |
|
|
me1 = atid_Row(atom1) |
| 345 |
|
|
me2 = atid_Col(atom2) |
| 346 |
|
|
#else |
| 347 |
|
|
me1 = atid(atom1) |
| 348 |
|
|
me2 = atid(atom2) |
| 349 |
|
|
#endif |
| 350 |
|
|
|
| 351 |
|
|
!! some variables we'll need independent of electrostatic type: |
| 352 |
|
|
|
| 353 |
|
|
riji = 1.0d0 / rij |
| 354 |
|
|
|
| 355 |
gezelter |
421 |
xhat = d(1) * riji |
| 356 |
|
|
yhat = d(2) * riji |
| 357 |
|
|
zhat = d(3) * riji |
| 358 |
gezelter |
411 |
|
| 359 |
gezelter |
421 |
drdxj = xhat |
| 360 |
|
|
drdyj = yhat |
| 361 |
|
|
drdzj = zhat |
| 362 |
gezelter |
411 |
|
| 363 |
|
|
!! logicals |
| 364 |
|
|
|
| 365 |
|
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 366 |
|
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
| 367 |
|
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
| 368 |
|
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
| 369 |
|
|
|
| 370 |
|
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
| 371 |
|
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
| 372 |
|
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
| 373 |
|
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
| 374 |
|
|
|
| 375 |
|
|
if (i_is_Charge) then |
| 376 |
|
|
q_i = ElectrostaticMap(me1)%charge |
| 377 |
|
|
endif |
| 378 |
|
|
|
| 379 |
|
|
if (i_is_Dipole) then |
| 380 |
|
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
| 381 |
|
|
#ifdef IS_MPI |
| 382 |
|
|
ul_i(1) = eFrame_Row(3,atom1) |
| 383 |
|
|
ul_i(2) = eFrame_Row(6,atom1) |
| 384 |
|
|
ul_i(3) = eFrame_Row(9,atom1) |
| 385 |
|
|
#else |
| 386 |
|
|
ul_i(1) = eFrame(3,atom1) |
| 387 |
|
|
ul_i(2) = eFrame(6,atom1) |
| 388 |
|
|
ul_i(3) = eFrame(9,atom1) |
| 389 |
|
|
#endif |
| 390 |
|
|
ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj |
| 391 |
|
|
|
| 392 |
|
|
if (i_is_SplitDipole) then |
| 393 |
|
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 394 |
|
|
endif |
| 395 |
|
|
|
| 396 |
|
|
endif |
| 397 |
|
|
|
| 398 |
|
|
if (j_is_Charge) then |
| 399 |
|
|
q_j = ElectrostaticMap(me2)%charge |
| 400 |
|
|
endif |
| 401 |
|
|
|
| 402 |
|
|
if (j_is_Dipole) then |
| 403 |
|
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
| 404 |
|
|
#ifdef IS_MPI |
| 405 |
|
|
ul_j(1) = eFrame_Col(3,atom2) |
| 406 |
|
|
ul_j(2) = eFrame_Col(6,atom2) |
| 407 |
|
|
ul_j(3) = eFrame_Col(9,atom2) |
| 408 |
|
|
#else |
| 409 |
|
|
ul_j(1) = eFrame(3,atom2) |
| 410 |
|
|
ul_j(2) = eFrame(6,atom2) |
| 411 |
|
|
ul_j(3) = eFrame(9,atom2) |
| 412 |
|
|
#endif |
| 413 |
|
|
ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj |
| 414 |
|
|
|
| 415 |
|
|
if (j_is_SplitDipole) then |
| 416 |
|
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 417 |
|
|
endif |
| 418 |
|
|
endif |
| 419 |
|
|
|
| 420 |
|
|
epot = 0.0_dp |
| 421 |
|
|
dudx = 0.0_dp |
| 422 |
|
|
dudy = 0.0_dp |
| 423 |
|
|
dudz = 0.0_dp |
| 424 |
|
|
|
| 425 |
|
|
duduix = 0.0_dp |
| 426 |
|
|
duduiy = 0.0_dp |
| 427 |
|
|
duduiz = 0.0_dp |
| 428 |
|
|
|
| 429 |
|
|
dudujx = 0.0_dp |
| 430 |
|
|
dudujy = 0.0_dp |
| 431 |
|
|
dudujz = 0.0_dp |
| 432 |
|
|
|
| 433 |
|
|
if (i_is_Charge) then |
| 434 |
|
|
|
| 435 |
|
|
if (j_is_Charge) then |
| 436 |
|
|
|
| 437 |
|
|
vterm = pre11 * q_i * q_j * riji |
| 438 |
|
|
vpair = vpair + vterm |
| 439 |
|
|
epot = epot + sw*vterm |
| 440 |
|
|
|
| 441 |
|
|
dudr = - sw * vterm * riji |
| 442 |
|
|
|
| 443 |
|
|
dudx = dudx + dudr * drdxj |
| 444 |
|
|
dudy = dudy + dudr * drdyj |
| 445 |
|
|
dudz = dudz + dudr * drdzj |
| 446 |
|
|
|
| 447 |
|
|
endif |
| 448 |
|
|
|
| 449 |
|
|
if (j_is_Dipole) then |
| 450 |
|
|
|
| 451 |
gezelter |
421 |
if (j_is_SplitDipole) then |
| 452 |
|
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 453 |
|
|
ri = 1.0_dp / BigR |
| 454 |
|
|
scale = rij * ri |
| 455 |
|
|
else |
| 456 |
|
|
ri = riji |
| 457 |
|
|
scale = 1.0_dp |
| 458 |
|
|
endif |
| 459 |
gezelter |
411 |
|
| 460 |
gezelter |
421 |
ri2 = ri * ri |
| 461 |
|
|
ri3 = ri2 * ri |
| 462 |
|
|
sc2 = scale * scale |
| 463 |
|
|
|
| 464 |
gezelter |
411 |
pref = pre12 * q_i * mu_j |
| 465 |
gezelter |
421 |
vterm = pref * ct_j * ri2 * scale |
| 466 |
gezelter |
411 |
vpair = vpair + vterm |
| 467 |
|
|
epot = epot + sw * vterm |
| 468 |
|
|
|
| 469 |
gezelter |
421 |
!! this has a + sign in the () because the rij vector is |
| 470 |
|
|
!! r_j - r_i and the charge-dipole potential takes the origin |
| 471 |
|
|
!! as the point dipole, which is atom j in this case. |
| 472 |
gezelter |
411 |
|
| 473 |
gezelter |
421 |
dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2) |
| 474 |
|
|
dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2) |
| 475 |
|
|
dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2) |
| 476 |
|
|
|
| 477 |
|
|
dudujx = dudujx - pref * sw * ri2 * xhat * scale |
| 478 |
|
|
dudujy = dudujy - pref * sw * ri2 * yhat * scale |
| 479 |
|
|
dudujz = dudujz - pref * sw * ri2 * zhat * scale |
| 480 |
gezelter |
411 |
|
| 481 |
|
|
endif |
| 482 |
gezelter |
421 |
|
| 483 |
gezelter |
411 |
endif |
| 484 |
|
|
|
| 485 |
|
|
if (i_is_Dipole) then |
| 486 |
|
|
|
| 487 |
|
|
if (j_is_Charge) then |
| 488 |
|
|
|
| 489 |
gezelter |
421 |
if (i_is_SplitDipole) then |
| 490 |
|
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 491 |
|
|
ri = 1.0_dp / BigR |
| 492 |
|
|
scale = rij * ri |
| 493 |
|
|
else |
| 494 |
|
|
ri = riji |
| 495 |
|
|
scale = 1.0_dp |
| 496 |
|
|
endif |
| 497 |
gezelter |
411 |
|
| 498 |
gezelter |
421 |
ri2 = ri * ri |
| 499 |
|
|
ri3 = ri2 * ri |
| 500 |
|
|
sc2 = scale * scale |
| 501 |
|
|
|
| 502 |
gezelter |
411 |
pref = pre12 * q_j * mu_i |
| 503 |
gezelter |
421 |
vterm = pref * ct_i * ri2 * scale |
| 504 |
gezelter |
411 |
vpair = vpair + vterm |
| 505 |
|
|
epot = epot + sw * vterm |
| 506 |
|
|
|
| 507 |
gezelter |
421 |
dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 508 |
|
|
dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 509 |
|
|
dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 510 |
gezelter |
411 |
|
| 511 |
gezelter |
421 |
duduix = duduix + pref * sw * ri2 * xhat * scale |
| 512 |
|
|
duduiy = duduiy + pref * sw * ri2 * yhat * scale |
| 513 |
|
|
duduiz = duduiz + pref * sw * ri2 * zhat * scale |
| 514 |
gezelter |
411 |
endif |
| 515 |
|
|
|
| 516 |
|
|
if (j_is_Dipole) then |
| 517 |
|
|
|
| 518 |
gezelter |
421 |
if (i_is_SplitDipole) then |
| 519 |
|
|
if (j_is_SplitDipole) then |
| 520 |
|
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 521 |
|
|
else |
| 522 |
|
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 523 |
|
|
endif |
| 524 |
|
|
ri = 1.0_dp / BigR |
| 525 |
|
|
scale = rij * ri |
| 526 |
|
|
else |
| 527 |
|
|
if (j_is_SplitDipole) then |
| 528 |
|
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 529 |
|
|
ri = 1.0_dp / BigR |
| 530 |
|
|
scale = rij * ri |
| 531 |
|
|
else |
| 532 |
|
|
ri = riji |
| 533 |
|
|
scale = 1.0_dp |
| 534 |
|
|
endif |
| 535 |
|
|
endif |
| 536 |
|
|
|
| 537 |
gezelter |
411 |
ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3) |
| 538 |
gezelter |
421 |
|
| 539 |
|
|
ri2 = ri * ri |
| 540 |
|
|
ri3 = ri2 * ri |
| 541 |
gezelter |
411 |
ri4 = ri2 * ri2 |
| 542 |
gezelter |
421 |
sc2 = scale * scale |
| 543 |
gezelter |
411 |
|
| 544 |
|
|
pref = pre22 * mu_i * mu_j |
| 545 |
gezelter |
421 |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 546 |
gezelter |
411 |
vpair = vpair + vterm |
| 547 |
|
|
epot = epot + sw * vterm |
| 548 |
|
|
|
| 549 |
gezelter |
421 |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 550 |
gezelter |
411 |
|
| 551 |
gezelter |
421 |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1)) |
| 552 |
|
|
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2)) |
| 553 |
|
|
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3)) |
| 554 |
gezelter |
411 |
|
| 555 |
gezelter |
421 |
duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 556 |
|
|
duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 557 |
|
|
duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 558 |
gezelter |
411 |
|
| 559 |
gezelter |
421 |
dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 560 |
|
|
dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 561 |
|
|
dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 562 |
gezelter |
411 |
endif |
| 563 |
|
|
|
| 564 |
|
|
endif |
| 565 |
|
|
|
| 566 |
|
|
if (do_pot) then |
| 567 |
|
|
#ifdef IS_MPI |
| 568 |
|
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 569 |
|
|
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
| 570 |
|
|
#else |
| 571 |
|
|
pot = pot + epot |
| 572 |
|
|
#endif |
| 573 |
|
|
endif |
| 574 |
|
|
|
| 575 |
|
|
#ifdef IS_MPI |
| 576 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 577 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 578 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 579 |
|
|
|
| 580 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 581 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 582 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 583 |
|
|
|
| 584 |
|
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 585 |
|
|
t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
| 586 |
|
|
t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
| 587 |
|
|
t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
| 588 |
|
|
endif |
| 589 |
|
|
|
| 590 |
|
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 591 |
|
|
t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
| 592 |
|
|
t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
| 593 |
|
|
t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
| 594 |
|
|
endif |
| 595 |
|
|
|
| 596 |
|
|
#else |
| 597 |
|
|
f(1,atom1) = f(1,atom1) + dudx |
| 598 |
|
|
f(2,atom1) = f(2,atom1) + dudy |
| 599 |
|
|
f(3,atom1) = f(3,atom1) + dudz |
| 600 |
|
|
|
| 601 |
|
|
f(1,atom2) = f(1,atom2) - dudx |
| 602 |
|
|
f(2,atom2) = f(2,atom2) - dudy |
| 603 |
|
|
f(3,atom2) = f(3,atom2) - dudz |
| 604 |
|
|
|
| 605 |
|
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 606 |
|
|
t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
| 607 |
|
|
t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
| 608 |
|
|
t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
| 609 |
|
|
endif |
| 610 |
|
|
|
| 611 |
|
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 612 |
|
|
t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
| 613 |
|
|
t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
| 614 |
|
|
t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
| 615 |
|
|
endif |
| 616 |
|
|
#endif |
| 617 |
|
|
|
| 618 |
|
|
#ifdef IS_MPI |
| 619 |
|
|
id1 = AtomRowToGlobal(atom1) |
| 620 |
|
|
id2 = AtomColToGlobal(atom2) |
| 621 |
|
|
#else |
| 622 |
|
|
id1 = atom1 |
| 623 |
|
|
id2 = atom2 |
| 624 |
|
|
#endif |
| 625 |
|
|
|
| 626 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 627 |
|
|
|
| 628 |
|
|
fpair(1) = fpair(1) + dudx |
| 629 |
|
|
fpair(2) = fpair(2) + dudy |
| 630 |
|
|
fpair(3) = fpair(3) + dudz |
| 631 |
|
|
|
| 632 |
|
|
endif |
| 633 |
|
|
|
| 634 |
|
|
return |
| 635 |
|
|
end subroutine doElectrostaticPair |
| 636 |
|
|
|
| 637 |
|
|
end module electrostatic_module |
