| 1 |
!! |
| 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 |
|
| 43 |
module gb_pair |
| 44 |
use force_globals |
| 45 |
use definitions |
| 46 |
use simulation |
| 47 |
use atype_module |
| 48 |
use vector_class |
| 49 |
use status |
| 50 |
use lj |
| 51 |
#ifdef IS_MPI |
| 52 |
use mpiSimulation |
| 53 |
#endif |
| 54 |
|
| 55 |
implicit none |
| 56 |
|
| 57 |
private |
| 58 |
|
| 59 |
logical, save :: haveGayBerneLJMap = .false. |
| 60 |
logical, save :: gb_pair_initialized = .false. |
| 61 |
logical, save :: gb_lj_pair_initialized = .false. |
| 62 |
real(kind=dp), save :: gb_sigma |
| 63 |
real(kind=dp), save :: gb_l2b_ratio |
| 64 |
real(kind=dp), save :: gb_eps |
| 65 |
real(kind=dp), save :: gb_eps_ratio |
| 66 |
real(kind=dp), save :: gb_mu |
| 67 |
real(kind=dp), save :: gb_nu |
| 68 |
real(kind=dp), save :: lj_sigma |
| 69 |
real(kind=dp), save :: lj_eps |
| 70 |
real(kind=dp), save :: gb_sigma_l |
| 71 |
real(kind=dp), save :: gb_eps_l |
| 72 |
|
| 73 |
public :: check_gb_pair_FF |
| 74 |
public :: set_gb_pair_params |
| 75 |
public :: do_gb_pair |
| 76 |
public :: getGayBerneCut |
| 77 |
!!$ public :: check_gb_lj_pair_FF |
| 78 |
!!$ public :: set_gb_lj_pair_params |
| 79 |
public :: do_gb_lj_pair |
| 80 |
public :: createGayBerneLJMap |
| 81 |
public :: destroyGayBerneTypes |
| 82 |
public :: complete_GayBerne_FF |
| 83 |
!!may not need |
| 84 |
type, private :: LJtype |
| 85 |
integer :: atid |
| 86 |
real(kind=dp) :: sigma |
| 87 |
real(kind=dp) :: epsilon |
| 88 |
end type LJtype |
| 89 |
!!may not need |
| 90 |
type, private :: LJList |
| 91 |
integer :: Nljtypes =0 |
| 92 |
integer :: currentLJtype= 0 |
| 93 |
type(LJtype), pointer :: LJtype(:) => null() |
| 94 |
integer, pointer :: atidToLJtype(:) =>null() |
| 95 |
end type LJList |
| 96 |
|
| 97 |
type(LJList), save :: LJMap |
| 98 |
|
| 99 |
type :: GayBerneLJ |
| 100 |
!!$ integer :: atid |
| 101 |
!!$ real(kind = dp ),pointer, dimension(:) :: epsil_GB =>null() |
| 102 |
!!$ real(kind = dp ),pointer, dimension(:) :: sigma_GB =>null() |
| 103 |
!!$ real(kind = dp ),pointer, dimension(:) :: epsilon_ratio =>null() |
| 104 |
!!$ real(kind = dp ),pointer, dimension(:) :: sigma_ratio =>null() |
| 105 |
!!$ real(kind = dp ),pointer, dimension(:) :: mu =>null() |
| 106 |
|
| 107 |
real(kind = dp ) :: sigma_l |
| 108 |
real(kind = dp ) :: sigma_s |
| 109 |
real(kind = dp ) :: sigma_ratio |
| 110 |
real(kind = dp ) :: eps_s |
| 111 |
real(kind = dp ) :: eps_l |
| 112 |
real(kind = dp ) :: eps_ratio |
| 113 |
integer :: c_ident |
| 114 |
integer :: status |
| 115 |
end type GayBerneLJ |
| 116 |
|
| 117 |
!!$ type, private :: gayberneLJlist |
| 118 |
!!$ integer:: n_gaybernelj = 0 |
| 119 |
!!$ integer:: currentgayberneLJ = 0 |
| 120 |
!!$ type(GayBerneLJ),pointer :: GayBerneLJ(:) => null() |
| 121 |
!!$ integer, pointer :: atidToGayBerneLJ(:) => null() |
| 122 |
!!$ end type gayberneLJlist |
| 123 |
|
| 124 |
type(gayberneLJ), dimension(:), allocatable :: gayBerneLJMap |
| 125 |
|
| 126 |
contains |
| 127 |
|
| 128 |
subroutine check_gb_pair_FF(status) |
| 129 |
integer :: status |
| 130 |
status = -1 |
| 131 |
if (gb_pair_initialized) status = 0 |
| 132 |
return |
| 133 |
end subroutine check_gb_pair_FF |
| 134 |
|
| 135 |
!!$ subroutine check_gb_lj_pair_FF(status) |
| 136 |
!!$ integer :: status |
| 137 |
!!$ status = -1 |
| 138 |
!!$ if (gb_lj_pair_initialized) status = 0 |
| 139 |
!!$ return |
| 140 |
!!$ end subroutine check_gb_lj_pair_FF |
| 141 |
|
| 142 |
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 143 |
real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
| 144 |
real( kind = dp ), intent(in) :: mu, nu |
| 145 |
integer :: ntypes, nljtypes |
| 146 |
!! integer, intent(in) :: c_ident |
| 147 |
integer, pointer :: MatchList(:) => null () |
| 148 |
integer :: status |
| 149 |
gb_sigma = sigma |
| 150 |
gb_l2b_ratio = l2b_ratio |
| 151 |
gb_eps = eps |
| 152 |
gb_eps_ratio = eps_ratio |
| 153 |
gb_mu = mu |
| 154 |
gb_nu = nu |
| 155 |
gb_sigma_l = gb_sigma*l2b_ratio |
| 156 |
gb_eps_l = gb_eps*gb_eps_ratio |
| 157 |
status = 0 |
| 158 |
|
| 159 |
|
| 160 |
|
| 161 |
|
| 162 |
return |
| 163 |
end subroutine set_gb_pair_params |
| 164 |
|
| 165 |
!!$ subroutine set_gb_lj_pair_params(sigma_gb, l2b_ratio, eps_gb, eps_ratio, mu, nu, sigma_lj, eps_lj, c_ident, status) |
| 166 |
!!$ real( kind = dp ), intent(in) :: sigma_gb, l2b_ratio, eps_gb, eps_ratio, mu, nu |
| 167 |
!!$ real( kind = dp ), intent(in) :: sigma_lj, eps_lj |
| 168 |
!!$ integer, intent(in) :: c_ident |
| 169 |
!!$ integer :: nLJTYPES, nGayBerneTypes, ntypes, current, status |
| 170 |
!!$ |
| 171 |
!!$ integer :: myATID |
| 172 |
!!$ logical :: thisProperty |
| 173 |
!!$ real(kind=dp):: fake |
| 174 |
!!$ |
| 175 |
!!$ status = 0 |
| 176 |
!!$ |
| 177 |
!!$ if(.not.associated(LJMap%Ljtype)) then |
| 178 |
|
| 179 |
!!$ call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 180 |
!!$ nGayBerneTypes, MatchList) |
| 181 |
!!$ |
| 182 |
!!$ call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 183 |
!!$ nLJTypes, MatchList) |
| 184 |
!!$ |
| 185 |
!!$ LJMap%nLJtypes = nLJTypes |
| 186 |
!!$ |
| 187 |
!!$ allocate(LJMap% LJtype(nLJTypes)) |
| 188 |
!!$ |
| 189 |
!!$ ntypes = getSize(atypes) |
| 190 |
!!$ |
| 191 |
!!$ allocate(LJMap%atidToLJtype(ntypes)) |
| 192 |
!!$ |
| 193 |
!!$ endif |
| 194 |
!!$ |
| 195 |
!!$ LJmap%currentLJtype = LJMap%currentLJtype + 1 |
| 196 |
!!$ |
| 197 |
!!$ current = LJMap%currentLJtype |
| 198 |
!!$ LJMap%atidToLJtype(myATID) = current |
| 199 |
!!$ myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 200 |
!!$ call getElementProperty(atypes, myATID, "is_LennardJones",thisProperty) |
| 201 |
!!$ if(thisProperty) then |
| 202 |
!!$ |
| 203 |
!!$ LJMap%LJtype(current)%atid = myatid |
| 204 |
!!$!!for testing |
| 205 |
!!$ fake = getSigma(myATID) |
| 206 |
!!$ LJMap%LJtype(current)%sigma = getSigma(myATID) |
| 207 |
!!$ LJMap%LJtype(current)%epsilon = getEpsilon(myATID) |
| 208 |
!!$ end if |
| 209 |
|
| 210 |
!!$ gb_sigma = sigma_gb |
| 211 |
!!$ gb_l2b_ratio = l2b_ratio |
| 212 |
!!$ gb_eps = eps_gb |
| 213 |
!!$ gb_eps_ratio = eps_ratio |
| 214 |
!! gb_mu = mu |
| 215 |
!! gb_nu = nu |
| 216 |
!!$ |
| 217 |
!!$ lj_sigma = sigma_lj |
| 218 |
!!$ lj_eps = eps_lj |
| 219 |
|
| 220 |
!! gb_lj_pair_initialized = .true. |
| 221 |
!!$ endsubroutine set_gb_lj_pair_params |
| 222 |
|
| 223 |
subroutine createGayBerneLJMap |
| 224 |
integer :: ntypes, i, j |
| 225 |
real(kind=dp) :: s1, s2, e1, e2 |
| 226 |
real(kind=dp) :: sigma_s,sigma_l,eps_s, eps_l |
| 227 |
|
| 228 |
if(LJMap%currentLJtype == 0)then |
| 229 |
call handleError("gayberneLJ", "no members in gayberneLJMap") |
| 230 |
return |
| 231 |
end if |
| 232 |
|
| 233 |
ntypes = getSize(atypes) |
| 234 |
|
| 235 |
if(.not.allocated(gayBerneLJMap))then |
| 236 |
allocate(gayBerneLJMap(ntypes)) |
| 237 |
endif |
| 238 |
|
| 239 |
do i = 1, ntypes |
| 240 |
s1 = LJMap%LJtype(i)%sigma |
| 241 |
e1 = LJMap%LJtype(i)%epsilon |
| 242 |
|
| 243 |
!!$ sigma_s = 0.5d0 *(s1+gb_sigma) |
| 244 |
!!$ sigma_l = 0.5d0 *(s1+gb_sigma*gb_l2b_ratio) |
| 245 |
sigma_s = gb_sigma |
| 246 |
sigma_l = gb_sigma*gb_l2b_ratio |
| 247 |
gayBerneLJMap(i)%sigma_s = sigma_s |
| 248 |
gayBerneLJMap(i)%sigma_l = sigma_l |
| 249 |
gayBerneLJMap(i)%sigma_ratio = sigma_l/sigma_s |
| 250 |
eps_s = dsqrt(e1*gb_eps) |
| 251 |
eps_l = dsqrt(e1*gb_eps_l) |
| 252 |
gayBerneLJMap(i)%eps_s = eps_s |
| 253 |
gayBerneLJMap(i)%eps_l = eps_l |
| 254 |
gayBerneLJMap(i)%eps_ratio = eps_l/eps_s |
| 255 |
enddo |
| 256 |
haveGayBerneLJMap = .true. |
| 257 |
gb_lj_pair_initialized = .true. |
| 258 |
endsubroutine createGayBerneLJMap |
| 259 |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 260 |
!! work around - this should be fixed when gay berne is up and running |
| 261 |
function getGayBerneCut(atomID) result(cutValue) |
| 262 |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 263 |
real(kind=dp) :: cutValue |
| 264 |
|
| 265 |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
| 266 |
end function getGayBerneCut |
| 267 |
|
| 268 |
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 269 |
pot, A, f, t, do_pot) |
| 270 |
|
| 271 |
integer, intent(in) :: atom1, atom2 |
| 272 |
integer :: id1, id2 |
| 273 |
real (kind=dp), intent(inout) :: r, r2 |
| 274 |
real (kind=dp), dimension(3), intent(in) :: d |
| 275 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 276 |
real (kind=dp) :: pot, sw, vpair |
| 277 |
real (kind=dp), dimension(9,nLocal) :: A |
| 278 |
real (kind=dp), dimension(3,nLocal) :: f |
| 279 |
real (kind=dp), dimension(3,nLocal) :: t |
| 280 |
logical, intent(in) :: do_pot |
| 281 |
real (kind = dp), dimension(3) :: ul1 |
| 282 |
real (kind = dp), dimension(3) :: ul2 |
| 283 |
|
| 284 |
real(kind=dp) :: chi, chiprime, emu, s2 |
| 285 |
real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
| 286 |
real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
| 287 |
real(kind=dp) :: opXdot, omXdot, opXpdot, omXpdot, pref, gfact |
| 288 |
real(kind=dp) :: BigR, Ri, Ri2, Ri6, Ri7, Ri12, Ri13, R126, R137 |
| 289 |
real(kind=dp) :: dru1dx, dru1dy, dru1dz |
| 290 |
real(kind=dp) :: dru2dx, dru2dy, dru2dz |
| 291 |
real(kind=dp) :: dBigRdx, dBigRdy, dBigRdz |
| 292 |
real(kind=dp) :: dBigRdu1x, dBigRdu1y, dBigRdu1z |
| 293 |
real(kind=dp) :: dBigRdu2x, dBigRdu2y, dBigRdu2z |
| 294 |
real(kind=dp) :: dUdx, dUdy, dUdz |
| 295 |
real(kind=dp) :: dUdu1x, dUdu1y, dUdu1z, dUdu2x, dUdu2y, dUdu2z |
| 296 |
real(kind=dp) :: dcE, dcEdu1x, dcEdu1y, dcEdu1z, dcEdu2x, dcEdu2y, dcEdu2z |
| 297 |
real(kind=dp) :: depsdu1x, depsdu1y, depsdu1z, depsdu2x, depsdu2y, depsdu2z |
| 298 |
real(kind=dp) :: drdx, drdy, drdz |
| 299 |
real(kind=dp) :: dgdx, dgdy, dgdz |
| 300 |
real(kind=dp) :: dgdu1x, dgdu1y, dgdu1z, dgdu2x, dgdu2y, dgdu2z |
| 301 |
real(kind=dp) :: dgpdx, dgpdy, dgpdz |
| 302 |
real(kind=dp) :: dgpdu1x, dgpdu1y, dgpdu1z, dgpdu2x, dgpdu2y, dgpdu2z |
| 303 |
real(kind=dp) :: line1a, line1bx, line1by, line1bz |
| 304 |
real(kind=dp) :: line2a, line2bx, line2by, line2bz |
| 305 |
real(kind=dp) :: line3a, line3b, line3, line3x, line3y, line3z |
| 306 |
real(kind=dp) :: term1x, term1y, term1z, term1u1x, term1u1y, term1u1z |
| 307 |
real(kind=dp) :: term1u2x, term1u2y, term1u2z |
| 308 |
real(kind=dp) :: term2a, term2b, term2u1x, term2u1y, term2u1z |
| 309 |
real(kind=dp) :: term2u2x, term2u2y, term2u2z |
| 310 |
real(kind=dp) :: yick1, yick2, mess1, mess2 |
| 311 |
|
| 312 |
s2 = (gb_l2b_ratio)**2 |
| 313 |
emu = (gb_eps_ratio)**(1.0d0/gb_mu) |
| 314 |
|
| 315 |
chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
| 316 |
chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
| 317 |
|
| 318 |
r4 = r2*r2 |
| 319 |
|
| 320 |
#ifdef IS_MPI |
| 321 |
ul1(1) = A_Row(3,atom1) |
| 322 |
ul1(2) = A_Row(6,atom1) |
| 323 |
ul1(3) = A_Row(9,atom1) |
| 324 |
|
| 325 |
ul2(1) = A_Col(3,atom2) |
| 326 |
ul2(2) = A_Col(6,atom2) |
| 327 |
ul2(3) = A_Col(9,atom2) |
| 328 |
#else |
| 329 |
ul1(1) = A(3,atom1) |
| 330 |
ul1(2) = A(6,atom1) |
| 331 |
ul1(3) = A(9,atom1) |
| 332 |
|
| 333 |
ul2(1) = A(3,atom2) |
| 334 |
ul2(2) = A(6,atom2) |
| 335 |
ul2(3) = A(9,atom2) |
| 336 |
|
| 337 |
#endif |
| 338 |
|
| 339 |
dru1dx = ul1(1) |
| 340 |
dru2dx = ul2(1) |
| 341 |
dru1dy = ul1(2) |
| 342 |
dru2dy = ul2(2) |
| 343 |
dru1dz = ul1(3) |
| 344 |
dru2dz = ul2(3) |
| 345 |
|
| 346 |
|
| 347 |
|
| 348 |
drdx = d(1) / r |
| 349 |
drdy = d(2) / r |
| 350 |
drdz = d(3) / r |
| 351 |
|
| 352 |
! do some dot products: |
| 353 |
! NB the r in these dot products is the actual intermolecular vector, |
| 354 |
! and is not the unit vector in that direction. |
| 355 |
|
| 356 |
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 357 |
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 358 |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 359 |
|
| 360 |
! This stuff is all for the calculation of g(Chi) and dgdx |
| 361 |
! Line numbers roughly follow the lines in equation A25 of Luckhurst |
| 362 |
! et al. Liquid Crystals 8, 451-464 (1990). |
| 363 |
! We note however, that there are some major typos in that Appendix |
| 364 |
! of the Luckhurst paper, particularly in equations A23, A29 and A31 |
| 365 |
! We have attempted to correct them below. |
| 366 |
|
| 367 |
dotsum = rdotu1+rdotu2 |
| 368 |
dotdiff = rdotu1-rdotu2 |
| 369 |
ds2 = dotsum*dotsum |
| 370 |
dd2 = dotdiff*dotdiff |
| 371 |
|
| 372 |
opXdot = 1.0d0 + Chi*u1dotu2 |
| 373 |
omXdot = 1.0d0 - Chi*u1dotu2 |
| 374 |
opXpdot = 1.0d0 + ChiPrime*u1dotu2 |
| 375 |
omXpdot = 1.0d0 - ChiPrime*u1dotu2 |
| 376 |
|
| 377 |
line1a = dotsum/opXdot |
| 378 |
line1bx = dru1dx + dru2dx |
| 379 |
line1by = dru1dy + dru2dy |
| 380 |
line1bz = dru1dz + dru2dz |
| 381 |
|
| 382 |
line2a = dotdiff/omXdot |
| 383 |
line2bx = dru1dx - dru2dx |
| 384 |
line2by = dru1dy - dru2dy |
| 385 |
line2bz = dru1dz - dru2dz |
| 386 |
|
| 387 |
term1x = -Chi*(line1a*line1bx + line2a*line2bx)/r2 |
| 388 |
term1y = -Chi*(line1a*line1by + line2a*line2by)/r2 |
| 389 |
term1z = -Chi*(line1a*line1bz + line2a*line2bz)/r2 |
| 390 |
|
| 391 |
line3a = ds2/opXdot |
| 392 |
line3b = dd2/omXdot |
| 393 |
line3 = Chi*(line3a + line3b)/r4 |
| 394 |
line3x = d(1)*line3 |
| 395 |
line3y = d(2)*line3 |
| 396 |
line3z = d(3)*line3 |
| 397 |
|
| 398 |
dgdx = term1x + line3x |
| 399 |
dgdy = term1y + line3y |
| 400 |
dgdz = term1z + line3z |
| 401 |
|
| 402 |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 403 |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 404 |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 405 |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 406 |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 407 |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 408 |
|
| 409 |
term2a = -line3a/opXdot |
| 410 |
term2b = line3b/omXdot |
| 411 |
|
| 412 |
term2u1x = Chi*ul2(1)*(term2a + term2b) |
| 413 |
term2u1y = Chi*ul2(2)*(term2a + term2b) |
| 414 |
term2u1z = Chi*ul2(3)*(term2a + term2b) |
| 415 |
term2u2x = Chi*ul1(1)*(term2a + term2b) |
| 416 |
term2u2y = Chi*ul1(2)*(term2a + term2b) |
| 417 |
term2u2z = Chi*ul1(3)*(term2a + term2b) |
| 418 |
|
| 419 |
pref = -Chi*0.5d0/r2 |
| 420 |
|
| 421 |
dgdu1x = pref*(term1u1x+term2u1x) |
| 422 |
dgdu1y = pref*(term1u1y+term2u1y) |
| 423 |
dgdu1z = pref*(term1u1z+term2u1z) |
| 424 |
dgdu2x = pref*(term1u2x+term2u2x) |
| 425 |
dgdu2y = pref*(term1u2y+term2u2y) |
| 426 |
dgdu2z = pref*(term1u2z+term2u2z) |
| 427 |
|
| 428 |
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
| 429 |
|
| 430 |
BigR = (r - gb_sigma*(g**(-0.5d0)) + gb_sigma)/gb_sigma |
| 431 |
Ri = 1.0d0/BigR |
| 432 |
Ri2 = Ri*Ri |
| 433 |
Ri6 = Ri2*Ri2*Ri2 |
| 434 |
Ri7 = Ri6*Ri |
| 435 |
Ri12 = Ri6*Ri6 |
| 436 |
Ri13 = Ri6*Ri7 |
| 437 |
|
| 438 |
gfact = (g**(-1.5d0))*0.5d0 |
| 439 |
|
| 440 |
dBigRdx = drdx/gb_sigma + dgdx*gfact |
| 441 |
dBigRdy = drdy/gb_sigma + dgdy*gfact |
| 442 |
dBigRdz = drdz/gb_sigma + dgdz*gfact |
| 443 |
|
| 444 |
dBigRdu1x = dgdu1x*gfact |
| 445 |
dBigRdu1y = dgdu1y*gfact |
| 446 |
dBigRdu1z = dgdu1z*gfact |
| 447 |
dBigRdu2x = dgdu2x*gfact |
| 448 |
dBigRdu2y = dgdu2y*gfact |
| 449 |
dBigRdu2z = dgdu2z*gfact |
| 450 |
|
| 451 |
! Now, we must do it again for g(ChiPrime) and dgpdx |
| 452 |
|
| 453 |
line1a = dotsum/opXpdot |
| 454 |
line2a = dotdiff/omXpdot |
| 455 |
term1x = -ChiPrime*(line1a*line1bx + line2a*line2bx)/r2 |
| 456 |
term1y = -ChiPrime*(line1a*line1by + line2a*line2by)/r2 |
| 457 |
term1z = -ChiPrime*(line1a*line1bz + line2a*line2bz)/r2 |
| 458 |
line3a = ds2/opXpdot |
| 459 |
line3b = dd2/omXpdot |
| 460 |
line3 = ChiPrime*(line3a + line3b)/r4 |
| 461 |
line3x = d(1)*line3 |
| 462 |
line3y = d(2)*line3 |
| 463 |
line3z = d(3)*line3 |
| 464 |
|
| 465 |
dgpdx = term1x + line3x |
| 466 |
dgpdy = term1y + line3y |
| 467 |
dgpdz = term1z + line3z |
| 468 |
|
| 469 |
term1u1x = 2.00d0*(line1a+line2a)*d(1) |
| 470 |
term1u1y = 2.00d0*(line1a+line2a)*d(2) |
| 471 |
term1u1z = 2.00d0*(line1a+line2a)*d(3) |
| 472 |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 473 |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 474 |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 475 |
|
| 476 |
term2a = -line3a/opXpdot |
| 477 |
term2b = line3b/omXpdot |
| 478 |
|
| 479 |
term2u1x = ChiPrime*ul2(1)*(term2a + term2b) |
| 480 |
term2u1y = ChiPrime*ul2(2)*(term2a + term2b) |
| 481 |
term2u1z = ChiPrime*ul2(3)*(term2a + term2b) |
| 482 |
term2u2x = ChiPrime*ul1(1)*(term2a + term2b) |
| 483 |
term2u2y = ChiPrime*ul1(2)*(term2a + term2b) |
| 484 |
term2u2z = ChiPrime*ul1(3)*(term2a + term2b) |
| 485 |
|
| 486 |
pref = -ChiPrime*0.5d0/r2 |
| 487 |
|
| 488 |
dgpdu1x = pref*(term1u1x+term2u1x) |
| 489 |
dgpdu1y = pref*(term1u1y+term2u1y) |
| 490 |
dgpdu1z = pref*(term1u1z+term2u1z) |
| 491 |
dgpdu2x = pref*(term1u2x+term2u2x) |
| 492 |
dgpdu2y = pref*(term1u2y+term2u2y) |
| 493 |
dgpdu2z = pref*(term1u2z+term2u2z) |
| 494 |
|
| 495 |
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
| 496 |
gmu = gp**gb_mu |
| 497 |
gpi = 1.0d0 / gp |
| 498 |
gmum = gmu*gpi |
| 499 |
|
| 500 |
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 501 |
!!$ |
| 502 |
!!$ dcE = -(curlyE**3)*Chi*Chi*u1dotu2 |
| 503 |
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 504 |
|
| 505 |
dcEdu1x = dcE*ul2(1) |
| 506 |
dcEdu1y = dcE*ul2(2) |
| 507 |
dcEdu1z = dcE*ul2(3) |
| 508 |
dcEdu2x = dcE*ul1(1) |
| 509 |
dcEdu2y = dcE*ul1(2) |
| 510 |
dcEdu2z = dcE*ul1(3) |
| 511 |
|
| 512 |
enu = curlyE**gb_nu |
| 513 |
enum = enu/curlyE |
| 514 |
|
| 515 |
eps = gb_eps*enu*gmu |
| 516 |
|
| 517 |
yick1 = gb_eps*enu*gb_mu*gmum |
| 518 |
yick2 = gb_eps*gmu*gb_nu*enum |
| 519 |
|
| 520 |
depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
| 521 |
depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
| 522 |
depsdu1z = yick1*dgpdu1z + yick2*dcEdu1z |
| 523 |
depsdu2x = yick1*dgpdu2x + yick2*dcEdu2x |
| 524 |
depsdu2y = yick1*dgpdu2y + yick2*dcEdu2y |
| 525 |
depsdu2z = yick1*dgpdu2z + yick2*dcEdu2z |
| 526 |
|
| 527 |
R126 = Ri12 - Ri6 |
| 528 |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 529 |
|
| 530 |
mess1 = gmu*R137 |
| 531 |
mess2 = R126*gb_mu*gmum |
| 532 |
|
| 533 |
dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
| 534 |
dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
| 535 |
dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
| 536 |
|
| 537 |
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
| 538 |
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
| 539 |
dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z)*sw |
| 540 |
dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x)*sw |
| 541 |
dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y)*sw |
| 542 |
dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z)*sw |
| 543 |
|
| 544 |
#ifdef IS_MPI |
| 545 |
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
| 546 |
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
| 547 |
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
| 548 |
|
| 549 |
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
| 550 |
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
| 551 |
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
| 552 |
|
| 553 |
t_Row(1,atom1) = t_Row(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
| 554 |
t_Row(2,atom1) = t_Row(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
| 555 |
t_Row(3,atom1) = t_Row(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
| 556 |
|
| 557 |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(3)*dUdu2y + ul2(2)*dUdu2z |
| 558 |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(1)*dUdu2z + ul2(3)*dUdu2x |
| 559 |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(2)*dUdu2x + ul2(1)*dUdu2y |
| 560 |
#else |
| 561 |
f(1,atom1) = f(1,atom1) + dUdx |
| 562 |
f(2,atom1) = f(2,atom1) + dUdy |
| 563 |
f(3,atom1) = f(3,atom1) + dUdz |
| 564 |
|
| 565 |
f(1,atom2) = f(1,atom2) - dUdx |
| 566 |
f(2,atom2) = f(2,atom2) - dUdy |
| 567 |
f(3,atom2) = f(3,atom2) - dUdz |
| 568 |
|
| 569 |
t(1,atom1) = t(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
| 570 |
t(2,atom1) = t(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
| 571 |
t(3,atom1) = t(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
| 572 |
|
| 573 |
t(1,atom2) = t(1,atom2)- ul2(3)*dUdu2y + ul2(2)*dUdu2z |
| 574 |
t(2,atom2) = t(2,atom2)- ul2(1)*dUdu2z + ul2(3)*dUdu2x |
| 575 |
t(3,atom2) = t(3,atom2)- ul2(2)*dUdu2x + ul2(1)*dUdu2y |
| 576 |
#endif |
| 577 |
|
| 578 |
if (do_pot) then |
| 579 |
#ifdef IS_MPI |
| 580 |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
| 581 |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
| 582 |
#else |
| 583 |
pot = pot + 4.0*eps*R126*sw |
| 584 |
#endif |
| 585 |
endif |
| 586 |
|
| 587 |
vpair = vpair + 4.0*eps*R126 |
| 588 |
#ifdef IS_MPI |
| 589 |
id1 = AtomRowToGlobal(atom1) |
| 590 |
id2 = AtomColToGlobal(atom2) |
| 591 |
#else |
| 592 |
id1 = atom1 |
| 593 |
id2 = atom2 |
| 594 |
#endif |
| 595 |
|
| 596 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 597 |
|
| 598 |
fpair(1) = fpair(1) + dUdx |
| 599 |
fpair(2) = fpair(2) + dUdy |
| 600 |
fpair(3) = fpair(3) + dUdz |
| 601 |
|
| 602 |
endif |
| 603 |
|
| 604 |
return |
| 605 |
end subroutine do_gb_pair |
| 606 |
|
| 607 |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 608 |
pot, A, f, t, do_pot) |
| 609 |
|
| 610 |
integer, intent(in) :: atom1, atom2 |
| 611 |
integer :: id1, id2 |
| 612 |
real (kind=dp), intent(inout) :: r, r2 |
| 613 |
real (kind=dp), dimension(3), intent(in) :: d |
| 614 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 615 |
real (kind=dp) :: pot, sw, vpair |
| 616 |
real (kind=dp), dimension(9,nLocal) :: A |
| 617 |
real (kind=dp), dimension(3,nLocal) :: f |
| 618 |
real (kind=dp), dimension(3,nLocal) :: t |
| 619 |
logical, intent(in) :: do_pot |
| 620 |
real (kind = dp), dimension(3) :: ul |
| 621 |
|
| 622 |
!! real(kind=dp) :: lj2, s_lj2pperp2,s_perpppar2,eabnu, epspar |
| 623 |
real(kind=dp) :: spar, sperp, slj, par2, perp2, sc, slj2 |
| 624 |
real(kind=dp) :: s_par2mperp2, s_lj2ppar2 |
| 625 |
real(kind=dp) :: enot, eperp, epar, eab, eabf,moom, mum1 |
| 626 |
!! real(kind=dp) :: e_ljpperp, e_perpmpar, e_ljppar |
| 627 |
real(kind=dp) :: dx, dy, dz, drdx,drdy,drdz, rdotu |
| 628 |
!! real(kind=dp) :: ct, dctdx, dctdy, dctdz, dctdux, dctduy, dctduz |
| 629 |
real(kind=dp) :: mess, sab, dsabdct, eprime, deprimedct, depmudct |
| 630 |
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
| 631 |
real(kind=dp) :: depmudux, depmuduy, depmuduz |
| 632 |
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
| 633 |
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
| 634 |
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
| 635 |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ril2, Ri13, Rl26, R137, prefactor |
| 636 |
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
| 637 |
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
| 638 |
real(kind=dp) :: ljeps, ljsigma, sigmaratio, sigmaratioi |
| 639 |
integer :: ljt1, ljt2, atid1, atid2 |
| 640 |
logical :: thisProperty |
| 641 |
#ifdef IS_MPI |
| 642 |
atid1 = atid_Row(atom1) |
| 643 |
atid2 = atid_Col(atom2) |
| 644 |
#else |
| 645 |
atid1 = atid(atom1) |
| 646 |
atid2 = atid(atom2) |
| 647 |
#endif |
| 648 |
ri =1/r |
| 649 |
|
| 650 |
dx = d(1) |
| 651 |
dy = d(2) |
| 652 |
dz = d(3) |
| 653 |
|
| 654 |
drdx = dx *ri |
| 655 |
drdy = dy *ri |
| 656 |
drdz = dz *ri |
| 657 |
|
| 658 |
|
| 659 |
|
| 660 |
if(.not.haveGayBerneLJMap) then |
| 661 |
call createGayBerneLJMap() |
| 662 |
endif |
| 663 |
!!$ write(*,*) "in gbljpair" |
| 664 |
call getElementProperty(atypes, atid1, "is_LennardJones",thisProperty) |
| 665 |
!!$ write(*,*) thisProperty |
| 666 |
if(thisProperty.eqv..true.)then |
| 667 |
#ifdef IS_MPI |
| 668 |
ul(1) = A_Row(3,atom2) |
| 669 |
ul(2) = A_Row(6,atom2) |
| 670 |
ul(3) = A_Row(9,atom2) |
| 671 |
|
| 672 |
#else |
| 673 |
ul(1) = A(3,atom2) |
| 674 |
ul(2) = A(6,atom2) |
| 675 |
ul(3) = A(9,atom2) |
| 676 |
#endif |
| 677 |
|
| 678 |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
| 679 |
|
| 680 |
ljt1 = LJMap%atidtoLJtype(atid1) |
| 681 |
ljt2 = LJMap%atidtoLJtype(atid2) |
| 682 |
|
| 683 |
ljeps = LJMap%LJtype(ljt1)%epsilon |
| 684 |
!!$ write(*,*) "ljeps" |
| 685 |
!!$ write(*,*) ljeps |
| 686 |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
| 687 |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
| 688 |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
| 689 |
|
| 690 |
|
| 691 |
moom = 1.0d0 / gb_mu |
| 692 |
mum1 = gb_mu-1 |
| 693 |
|
| 694 |
sperp = GayBerneLJMap(ljt1)%sigma_s |
| 695 |
spar = GayBerneLJMap(ljt1)%sigma_l |
| 696 |
slj = LJMap%LJtype(ljt1)%sigma |
| 697 |
slj2 = slj*slj |
| 698 |
!!$ write(*,*) "spar" |
| 699 |
!!$ write(*,*) sperp |
| 700 |
!!$ write(*,*) spar |
| 701 |
!! chioalpha2 = s_par2mperp2/s_lj2ppar2 |
| 702 |
chioalpha2 =1-((sperp+slj)*(sperp+slj))/((spar+slj)*(spar+slj)) |
| 703 |
sc = (sperp+slj)/2.0d0 |
| 704 |
|
| 705 |
par2 = spar*spar |
| 706 |
perp2 = sperp*sperp |
| 707 |
s_par2mperp2 = par2 - perp2 |
| 708 |
s_lj2ppar2 = slj2 + par2 |
| 709 |
|
| 710 |
|
| 711 |
!! check these ! left from old code |
| 712 |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
| 713 |
|
| 714 |
eperp = dsqrt(gb_eps*ljeps) |
| 715 |
epar = eperp*gb_eps_ratio |
| 716 |
enot = dsqrt(ljeps*eperp) |
| 717 |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
| 718 |
!! to so mess matchs cleaver (eq 20) |
| 719 |
|
| 720 |
mess = 1-rdotu*rdotu*chioalpha2 |
| 721 |
sab = 1.0d0/dsqrt(mess) |
| 722 |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
| 723 |
|
| 724 |
eab = 1-chipoalphap2*rdotu*rdotu |
| 725 |
eabf = enot*eab**gb_mu |
| 726 |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
| 727 |
|
| 728 |
|
| 729 |
BigR = (r - sab*sc + sc)/sc |
| 730 |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
| 731 |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
| 732 |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
| 733 |
dBigRdux = (-dsabdct*drdx)/sc |
| 734 |
dBigRduy = (-dsabdct*drdy)/sc |
| 735 |
dBigRduz = (-dsabdct*drdz)/sc |
| 736 |
|
| 737 |
depmudx = depmudct*drdotudx |
| 738 |
depmudy = depmudct*drdotudy |
| 739 |
depmudz = depmudct*drdotudz |
| 740 |
depmudux = depmudct*drdx |
| 741 |
depmuduy = depmudct*drdy |
| 742 |
depmuduz = depmudct*drdz |
| 743 |
|
| 744 |
Ri = 1.0d0/BigR |
| 745 |
Ri3 = Ri*Ri*Ri |
| 746 |
Ri6 = Ri3*Ri3 |
| 747 |
Ri7 = Ri6*Ri |
| 748 |
Ril2 = Ri6*Ri6 |
| 749 |
Ri13 = Ri6*Ri7 |
| 750 |
Rl26 = Ril2 - Ri6 |
| 751 |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 752 |
|
| 753 |
prefactor = 4.0d0 |
| 754 |
|
| 755 |
dUdx = prefactor*(eabf*R137*dBigRdx + Rl26*depmudx) |
| 756 |
dUdy = prefactor*(eabf*R137*dBigRdy + Rl26*depmudy) |
| 757 |
dUdz = prefactor*(eabf*R137*dBigRdz + Rl26*depmudz) |
| 758 |
dUdux = prefactor*(eabf*R137*dBigRdux + Rl26*depmudux) |
| 759 |
dUduy = prefactor*(eabf*R137*dBigRduy + Rl26*depmuduy) |
| 760 |
dUduz = prefactor*(eabf*R137*dBigRduz + Rl26*depmuduz) |
| 761 |
|
| 762 |
#ifdef IS_MPI |
| 763 |
f_Row(1,atom1) = f_Row(1,atom1) - dUdx |
| 764 |
f_Row(2,atom1) = f_Row(2,atom1) - dUdy |
| 765 |
f_Row(3,atom1) = f_Row(3,atom1) - dUdz |
| 766 |
|
| 767 |
f_Col(1,atom2) = f_Col(1,atom2) + dUdx |
| 768 |
f_Col(2,atom2) = f_Col(2,atom2) + dUdy |
| 769 |
f_Col(3,atom2) = f_Col(3,atom2) + dUdz |
| 770 |
|
| 771 |
t_Row(1,atom2) = t_Row(1,atom1) + ul(2)*dUdu1z - ul(3)*dUdu1y |
| 772 |
t_Row(2,atom2) = t_Row(2,atom1) + ul(3)*dUdu1x - ul(1)*dUdu1z |
| 773 |
t_Row(3,atom2) = t_Row(3,atom1) + ul(1)*dUdu1y - ul(2)*dUdu1x |
| 774 |
|
| 775 |
#else |
| 776 |
|
| 777 |
!!kdaily changed flx(gbatom) to f(1,atom1) |
| 778 |
f(1,atom1) = f(1,atom1) + dUdx |
| 779 |
f(2,atom1) = f(2,atom1) + dUdy |
| 780 |
f(3,atom1) = f(3,atom1) + dUdz |
| 781 |
|
| 782 |
!!kdaily changed flx(ljatom) to f(2,atom2) |
| 783 |
f(1,atom2) = f(1,atom2) - dUdx |
| 784 |
f(2,atom2) = f(2,atom2) - dUdy |
| 785 |
f(3,atom2) = f(3,atom2) - dUdz |
| 786 |
|
| 787 |
! torques are cross products: |
| 788 |
!!kdaily tlx(gbatom) to t(1, atom1)and ulx(gbatom) to u11(atom1)need mpi |
| 789 |
t(1,atom2) = t(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
| 790 |
t(2,atom2) = t(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
| 791 |
t(3,atom2) = t(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
| 792 |
|
| 793 |
#endif |
| 794 |
|
| 795 |
if (do_pot) then |
| 796 |
#ifdef IS_MPI |
| 797 |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*Rl26*sw |
| 798 |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*Rl26*sw |
| 799 |
#else |
| 800 |
pot = pot + prefactor*eabf*Rl26*sw |
| 801 |
#endif |
| 802 |
endif |
| 803 |
|
| 804 |
vpair = vpair + 4.0*epmu*Rl26 |
| 805 |
#ifdef IS_MPI |
| 806 |
id1 = AtomRowToGlobal(atom1) |
| 807 |
id2 = AtomColToGlobal(atom2) |
| 808 |
#else |
| 809 |
id1 = atom1 |
| 810 |
id2 = atom2 |
| 811 |
#endif |
| 812 |
|
| 813 |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
| 814 |
|
| 815 |
Fpair(1) = Fpair(1) + Dudx |
| 816 |
Fpair(2) = Fpair(2) + Dudy |
| 817 |
Fpair(3) = Fpair(3) + Dudz |
| 818 |
|
| 819 |
Endif |
| 820 |
|
| 821 |
else |
| 822 |
!!need to do this all over but switch the gb and lj |
| 823 |
endif |
| 824 |
return |
| 825 |
|
| 826 |
end subroutine do_gb_lj_pair |
| 827 |
|
| 828 |
subroutine complete_GayBerne_FF(status) |
| 829 |
integer :: nLJTYPES, nGayBerneTypes, ntypes, current, status, natypes |
| 830 |
integer, pointer :: MatchList(:) => null () |
| 831 |
integer :: i |
| 832 |
integer :: myATID |
| 833 |
logical :: thisProperty |
| 834 |
|
| 835 |
if(.not.associated(LJMap%Ljtype)) then |
| 836 |
|
| 837 |
natypes = getSize(atypes) |
| 838 |
|
| 839 |
if(nAtypes == 0) then |
| 840 |
status = -1 |
| 841 |
return |
| 842 |
end if |
| 843 |
|
| 844 |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 845 |
nLJTypes, MatchList) |
| 846 |
|
| 847 |
LJMap%nLJtypes = nLJTypes |
| 848 |
|
| 849 |
if(nLJTypes ==0) then |
| 850 |
write(*,*)" you broke this thing kyle" |
| 851 |
return |
| 852 |
endif |
| 853 |
allocate(LJMap%LJtype(nLJTypes)) |
| 854 |
|
| 855 |
ntypes = getSize(atypes) |
| 856 |
|
| 857 |
allocate(LJMap%atidToLJtype(ntypes)) |
| 858 |
end if |
| 859 |
|
| 860 |
do i =1, ntypes |
| 861 |
|
| 862 |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
| 863 |
call getElementProperty(atypes, myATID, "is_LennardJones",thisProperty) |
| 864 |
|
| 865 |
if(thisProperty) then |
| 866 |
current = LJMap%currentLJtype+1 |
| 867 |
LJMap%currentLJtype = current |
| 868 |
|
| 869 |
LJMap%atidToLJtype(myATID) = current |
| 870 |
LJMap%LJtype(current)%atid = myATid |
| 871 |
|
| 872 |
LJMap%LJtype(current)%sigma = getSigma(myATID) |
| 873 |
LJMap%LJtype(current)%epsilon = getEpsilon(myATID) |
| 874 |
endif |
| 875 |
|
| 876 |
enddo |
| 877 |
gb_pair_initialized = .true. |
| 878 |
|
| 879 |
end subroutine complete_GayBerne_FF |
| 880 |
|
| 881 |
subroutine destroyGayBerneTypes() |
| 882 |
|
| 883 |
LJMap%Nljtypes =0 |
| 884 |
LJMap%currentLJtype=0 |
| 885 |
if(associated(LJMap%LJtype))then |
| 886 |
deallocate(LJMap%LJtype) |
| 887 |
LJMap%LJtype => null() |
| 888 |
end if |
| 889 |
|
| 890 |
if(associated(LJMap%atidToLJType))then |
| 891 |
deallocate(LJMap%atidToLJType) |
| 892 |
LJMap%atidToLJType => null() |
| 893 |
end if |
| 894 |
|
| 895 |
!! deallocate(gayBerneLJMap) |
| 896 |
|
| 897 |
haveGayBerneLJMap = .false. |
| 898 |
end subroutine destroyGayBerneTypes |
| 899 |
|
| 900 |
|
| 901 |
|
| 902 |
end module gb_pair |
| 903 |
|
