| 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 gayberne |
| 44 |
use force_globals |
| 45 |
use definitions |
| 46 |
use simulation |
| 47 |
use atype_module |
| 48 |
use vector_class |
| 49 |
use linearalgebra |
| 50 |
use status |
| 51 |
use lj |
| 52 |
use fForceOptions |
| 53 |
#ifdef IS_MPI |
| 54 |
use mpiSimulation |
| 55 |
#endif |
| 56 |
|
| 57 |
implicit none |
| 58 |
|
| 59 |
private |
| 60 |
|
| 61 |
#define __FORTRAN90 |
| 62 |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 63 |
|
| 64 |
logical, save :: haveGBMap = .false. |
| 65 |
logical, save :: haveMixingMap = .false. |
| 66 |
real(kind=dp), save :: mu = 2.0_dp |
| 67 |
real(kind=dp), save :: nu = 1.0_dp |
| 68 |
|
| 69 |
|
| 70 |
public :: newGBtype |
| 71 |
public :: complete_GB_FF |
| 72 |
public :: do_gb_pair |
| 73 |
public :: getGayBerneCut |
| 74 |
public :: destroyGBtypes |
| 75 |
|
| 76 |
type :: GBtype |
| 77 |
integer :: atid |
| 78 |
real(kind = dp ) :: d |
| 79 |
real(kind = dp ) :: l |
| 80 |
real(kind = dp ) :: eps |
| 81 |
real(kind = dp ) :: eps_ratio |
| 82 |
real(kind = dp ) :: dw |
| 83 |
logical :: isLJ |
| 84 |
end type GBtype |
| 85 |
|
| 86 |
type, private :: GBList |
| 87 |
integer :: nGBtypes = 0 |
| 88 |
integer :: currentGBtype = 0 |
| 89 |
type(GBtype), pointer :: GBtypes(:) => null() |
| 90 |
integer, pointer :: atidToGBtype(:) => null() |
| 91 |
end type GBList |
| 92 |
|
| 93 |
type(GBList), save :: GBMap |
| 94 |
|
| 95 |
type :: GBMixParameters |
| 96 |
real(kind=DP) :: sigma0 |
| 97 |
real(kind=DP) :: eps0 |
| 98 |
real(kind=DP) :: dw |
| 99 |
real(kind=DP) :: x2 |
| 100 |
real(kind=DP) :: xa2 |
| 101 |
real(kind=DP) :: xai2 |
| 102 |
real(kind=DP) :: xp2 |
| 103 |
real(kind=DP) :: xpap2 |
| 104 |
real(kind=DP) :: xpapi2 |
| 105 |
end type GBMixParameters |
| 106 |
|
| 107 |
type(GBMixParameters), dimension(:,:), allocatable :: GBMixingMap |
| 108 |
|
| 109 |
contains |
| 110 |
|
| 111 |
subroutine newGBtype(c_ident, d, l, eps, eps_ratio, dw, status) |
| 112 |
|
| 113 |
integer, intent(in) :: c_ident |
| 114 |
real( kind = dp ), intent(in) :: d, l, eps, eps_ratio, dw |
| 115 |
integer, intent(out) :: status |
| 116 |
|
| 117 |
integer :: nGBTypes, nLJTypes, ntypes, myATID |
| 118 |
integer, pointer :: MatchList(:) => null() |
| 119 |
integer :: current, i |
| 120 |
status = 0 |
| 121 |
|
| 122 |
if (.not.associated(GBMap%GBtypes)) then |
| 123 |
|
| 124 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 125 |
nGBtypes, MatchList) |
| 126 |
|
| 127 |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 128 |
nLJTypes, MatchList) |
| 129 |
|
| 130 |
GBMap%nGBtypes = nGBtypes + nLJTypes |
| 131 |
|
| 132 |
allocate(GBMap%GBtypes(nGBtypes + nLJTypes)) |
| 133 |
|
| 134 |
ntypes = getSize(atypes) |
| 135 |
|
| 136 |
allocate(GBMap%atidToGBtype(ntypes)) |
| 137 |
endif |
| 138 |
|
| 139 |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
| 140 |
current = GBMap%currentGBtype |
| 141 |
|
| 142 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 143 |
|
| 144 |
GBMap%atidToGBtype(myATID) = current |
| 145 |
GBMap%GBtypes(current)%atid = myATID |
| 146 |
GBMap%GBtypes(current)%d = d |
| 147 |
GBMap%GBtypes(current)%l = l |
| 148 |
GBMap%GBtypes(current)%eps = eps |
| 149 |
GBMap%GBtypes(current)%eps_ratio = eps_ratio |
| 150 |
GBMap%GBtypes(current)%dw = dw |
| 151 |
GBMap%GBtypes(current)%isLJ = .false. |
| 152 |
|
| 153 |
return |
| 154 |
end subroutine newGBtype |
| 155 |
|
| 156 |
subroutine complete_GB_FF(status) |
| 157 |
integer :: status |
| 158 |
integer :: i, j, l, m, lm, function_type |
| 159 |
real(kind=dp) :: thisDP, sigma |
| 160 |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
| 161 |
logical :: thisProperty |
| 162 |
|
| 163 |
status = 0 |
| 164 |
if (GBMap%currentGBtype == 0) then |
| 165 |
call handleError("complete_GB_FF", "No members in GBMap") |
| 166 |
status = -1 |
| 167 |
return |
| 168 |
end if |
| 169 |
|
| 170 |
nAtypes = getSize(atypes) |
| 171 |
|
| 172 |
if (nAtypes == 0) then |
| 173 |
status = -1 |
| 174 |
return |
| 175 |
end if |
| 176 |
|
| 177 |
! atypes comes from c side |
| 178 |
do i = 1, nAtypes |
| 179 |
|
| 180 |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
| 181 |
call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty) |
| 182 |
|
| 183 |
if (thisProperty) then |
| 184 |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
| 185 |
current = GBMap%currentGBtype |
| 186 |
|
| 187 |
GBMap%atidToGBtype(myATID) = current |
| 188 |
GBMap%GBtypes(current)%atid = myATID |
| 189 |
GBMap%GBtypes(current)%isLJ = .true. |
| 190 |
GBMap%GBtypes(current)%d = getSigma(myATID) |
| 191 |
GBMap%GBtypes(current)%l = GBMap%GBtypes(current)%d |
| 192 |
GBMap%GBtypes(current)%eps = getEpsilon(myATID) |
| 193 |
GBMap%GBtypes(current)%eps_ratio = 1.0_dp |
| 194 |
GBMap%GBtypes(current)%dw = 1.0_dp |
| 195 |
|
| 196 |
endif |
| 197 |
|
| 198 |
end do |
| 199 |
|
| 200 |
haveGBMap = .true. |
| 201 |
|
| 202 |
|
| 203 |
end subroutine complete_GB_FF |
| 204 |
|
| 205 |
subroutine createGBMixingMap() |
| 206 |
integer :: nGBtypes, i, j |
| 207 |
real (kind = dp) :: d1, l1, e1, er1, dw1 |
| 208 |
real (kind = dp) :: d2, l2, e2, er2, dw2 |
| 209 |
real (kind = dp) :: er, ermu, xp, ap2 |
| 210 |
|
| 211 |
if (GBMap%currentGBtype == 0) then |
| 212 |
call handleError("GB", "No members in GBMap") |
| 213 |
return |
| 214 |
end if |
| 215 |
|
| 216 |
nGBtypes = GBMap%nGBtypes |
| 217 |
|
| 218 |
if (.not. allocated(GBMixingMap)) then |
| 219 |
allocate(GBMixingMap(nGBtypes, nGBtypes)) |
| 220 |
endif |
| 221 |
|
| 222 |
do i = 1, nGBtypes |
| 223 |
|
| 224 |
d1 = GBMap%GBtypes(i)%d |
| 225 |
l1 = GBMap%GBtypes(i)%l |
| 226 |
e1 = GBMap%GBtypes(i)%eps |
| 227 |
er1 = GBMap%GBtypes(i)%eps_ratio |
| 228 |
dw1 = GBMap%GBtypes(i)%dw |
| 229 |
|
| 230 |
do j = i, nGBtypes |
| 231 |
|
| 232 |
d2 = GBMap%GBtypes(j)%d |
| 233 |
l2 = GBMap%GBtypes(j)%l |
| 234 |
e2 = GBMap%GBtypes(j)%eps |
| 235 |
er2 = GBMap%GBtypes(j)%eps_ratio |
| 236 |
dw2 = GBMap%GBtypes(j)%dw |
| 237 |
! write(*,*) 'd2 = ', d2,l2, d1,l2 |
| 238 |
! GBMixingMap(i,j)%sigma0 = sqrt(d1*d1 + d2*d2) |
| 239 |
GBMixingMap(i,j)%sigma0 = 0.5_dp*(d1 + d2) |
| 240 |
GBMixingMap(i,j)%xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2) |
| 241 |
GBMixingMap(i,j)%xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1) |
| 242 |
GBMixingMap(i,j)%x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / & |
| 243 |
((l2*l2 + d1*d1) * (l1*l1 + d2*d2)) |
| 244 |
|
| 245 |
! assumed LB mixing rules for now: |
| 246 |
|
| 247 |
GBMixingMap(i,j)%dw = 0.5_dp * (dw1 + dw2) |
| 248 |
GBMixingMap(i,j)%eps0 = sqrt(e1 * e2) |
| 249 |
|
| 250 |
er = sqrt(er1 * er2) |
| 251 |
ermu = er**(1.0_dp / mu) |
| 252 |
xp = (1.0_dp - ermu) / (1.0_dp + ermu) |
| 253 |
ap2 = 1.0_dp / (1.0_dp + ermu) |
| 254 |
|
| 255 |
GBMixingMap(i,j)%xp2 = xp*xp |
| 256 |
GBMixingMap(i,j)%xpap2 = xp*ap2 |
| 257 |
GBMixingMap(i,j)%xpapi2 = xp/ap2 |
| 258 |
|
| 259 |
if (i.ne.j) then |
| 260 |
GBMixingMap(j,i)%sigma0 = GBMixingMap(i,j)%sigma0 |
| 261 |
GBMixingMap(j,i)%dw = GBMixingMap(i,j)%dw |
| 262 |
GBMixingMap(j,i)%eps0 = GBMixingMap(i,j)%eps0 |
| 263 |
GBMixingMap(j,i)%x2 = GBMixingMap(i,j)%x2 |
| 264 |
GBMixingMap(j,i)%xa2 = GBMixingMap(i,j)%xa2 |
| 265 |
GBMixingMap(j,i)%xai2 = GBMixingMap(i,j)%xai2 |
| 266 |
GBMixingMap(j,i)%xp2 = GBMixingMap(i,j)%xp2 |
| 267 |
GBMixingMap(j,i)%xpap2 = GBMixingMap(i,j)%xpap2 |
| 268 |
GBMixingMap(j,i)%xpapi2 = GBMixingMap(i,j)%xpapi2 |
| 269 |
endif |
| 270 |
enddo |
| 271 |
enddo |
| 272 |
haveMixingMap = .true. |
| 273 |
mu = getGayBerneMu() |
| 274 |
nu = getGayBerneNu() |
| 275 |
end subroutine createGBMixingMap |
| 276 |
|
| 277 |
|
| 278 |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 279 |
!! work around - this should be fixed when gay berne is up and running |
| 280 |
|
| 281 |
function getGayBerneCut(atomID) result(cutValue) |
| 282 |
integer, intent(in) :: atomID |
| 283 |
integer :: gbt1 |
| 284 |
real(kind=dp) :: cutValue, l, d |
| 285 |
|
| 286 |
if (GBMap%currentGBtype == 0) then |
| 287 |
call handleError("GB", "No members in GBMap") |
| 288 |
return |
| 289 |
end if |
| 290 |
|
| 291 |
gbt1 = GBMap%atidToGBtype(atomID) |
| 292 |
l = GBMap%GBtypes(gbt1)%l |
| 293 |
d = GBMap%GBtypes(gbt1)%d |
| 294 |
cutValue = 2.5_dp*max(l,d) |
| 295 |
|
| 296 |
end function getGayBerneCut |
| 297 |
|
| 298 |
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 299 |
pot, Amat, f, t, do_pot) |
| 300 |
|
| 301 |
integer, intent(in) :: atom1, atom2 |
| 302 |
integer :: atid1, atid2, gbt1, gbt2, id1, id2 |
| 303 |
real (kind=dp), intent(inout) :: r, r2 |
| 304 |
real (kind=dp), dimension(3), intent(in) :: d |
| 305 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 306 |
real (kind=dp) :: pot, sw, vpair |
| 307 |
real (kind=dp), dimension(9,nLocal) :: Amat |
| 308 |
real (kind=dp), dimension(3,nLocal) :: f |
| 309 |
real (kind=dp), dimension(3,nLocal) :: t |
| 310 |
logical, intent(in) :: do_pot |
| 311 |
real (kind = dp), dimension(3) :: ul1, ul2, rxu1, rxu2, uxu, rhat |
| 312 |
|
| 313 |
real (kind = dp) :: sigma0, dw, eps0, x2, xa2, xai2, xp2, xpap2, xpapi2 |
| 314 |
real (kind = dp) :: e1, e2, eps, sigma, s3, s03, au2, bu2, au, bu, a, b, g, g2 |
| 315 |
real (kind = dp) :: U, BigR, R3, R6, R7, R12, R13, H, Hp, fx, fy, fz |
| 316 |
real (kind = dp) :: dUdr, dUda, dUdb, dUdg, pref1, pref2 |
| 317 |
logical :: i_is_lj, j_is_lj |
| 318 |
|
| 319 |
if (.not.haveMixingMap) then |
| 320 |
call createGBMixingMap() |
| 321 |
endif |
| 322 |
|
| 323 |
#ifdef IS_MPI |
| 324 |
atid1 = atid_Row(atom1) |
| 325 |
atid2 = atid_Col(atom2) |
| 326 |
#else |
| 327 |
atid1 = atid(atom1) |
| 328 |
atid2 = atid(atom2) |
| 329 |
#endif |
| 330 |
|
| 331 |
gbt1 = GBMap%atidToGBtype(atid1) |
| 332 |
gbt2 = GBMap%atidToGBtype(atid2) |
| 333 |
|
| 334 |
i_is_LJ = GBMap%GBTypes(gbt1)%isLJ |
| 335 |
j_is_LJ = GBMap%GBTypes(gbt2)%isLJ |
| 336 |
|
| 337 |
sigma0 = GBMixingMap(gbt1, gbt2)%sigma0 |
| 338 |
dw = GBMixingMap(gbt1, gbt2)%dw |
| 339 |
eps0 = GBMixingMap(gbt1, gbt2)%eps0 |
| 340 |
x2 = GBMixingMap(gbt1, gbt2)%x2 |
| 341 |
xa2 = GBMixingMap(gbt1, gbt2)%xa2 |
| 342 |
xai2 = GBMixingMap(gbt1, gbt2)%xai2 |
| 343 |
xp2 = GBMixingMap(gbt1, gbt2)%xp2 |
| 344 |
xpap2 = GBMixingMap(gbt1, gbt2)%xpap2 |
| 345 |
xpapi2 = GBMixingMap(gbt1, gbt2)%xpapi2 |
| 346 |
|
| 347 |
#ifdef IS_MPI |
| 348 |
ul1(1) = A_Row(7,atom1) |
| 349 |
ul1(2) = A_Row(8,atom1) |
| 350 |
ul1(3) = A_Row(9,atom1) |
| 351 |
|
| 352 |
ul2(1) = A_Col(7,atom2) |
| 353 |
ul2(2) = A_Col(8,atom2) |
| 354 |
ul2(3) = A_Col(9,atom2) |
| 355 |
#else |
| 356 |
ul1(1) = Amat(7,atom1) |
| 357 |
ul1(2) = Amat(8,atom1) |
| 358 |
ul1(3) = Amat(9,atom1) |
| 359 |
|
| 360 |
ul2(1) = Amat(7,atom2) |
| 361 |
ul2(2) = Amat(8,atom2) |
| 362 |
ul2(3) = Amat(9,atom2) |
| 363 |
#endif |
| 364 |
|
| 365 |
if (i_is_LJ) then |
| 366 |
a = 0.0_dp |
| 367 |
ul1 = 0.0_dp |
| 368 |
else |
| 369 |
a = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 370 |
endif |
| 371 |
|
| 372 |
if (j_is_LJ) then |
| 373 |
b = 0.0_dp |
| 374 |
ul2 = 0.0_dp |
| 375 |
else |
| 376 |
b = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 377 |
endif |
| 378 |
|
| 379 |
if (i_is_LJ.or.j_is_LJ) then |
| 380 |
g = 0.0_dp |
| 381 |
else |
| 382 |
g = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 383 |
endif |
| 384 |
au = a / r |
| 385 |
bu = b / r |
| 386 |
|
| 387 |
au2 = au*au |
| 388 |
bu2 = bu*bu |
| 389 |
g2 = g*g |
| 390 |
|
| 391 |
|
| 392 |
H = (xa2 * au2 + xai2 * bu2 - 2.0_dp*x2*au*bu*g) / (1.0_dp - x2*g2) |
| 393 |
Hp = (xpap2*au2 + xpapi2*bu2 - 2.0_dp*xp2*au*bu*g) / (1.0_dp - xp2*g2) |
| 394 |
sigma = sigma0 / sqrt(1.0_dp - H) |
| 395 |
e1 = 1.0_dp / sqrt(1.0_dp - x2*g2) |
| 396 |
e2 = 1.0_dp - Hp |
| 397 |
eps = eps0 * (e1**nu) * (e2**mu) |
| 398 |
BigR = dw*sigma0 / (r - sigma + dw*sigma0) |
| 399 |
|
| 400 |
R3 = BigR*BigR*BigR |
| 401 |
R6 = R3*R3 |
| 402 |
R7 = R6 * BigR |
| 403 |
R12 = R6*R6 |
| 404 |
R13 = R6*R7 |
| 405 |
|
| 406 |
U = 4.0_dp * eps * (R12 - R6) |
| 407 |
|
| 408 |
s3 = sigma*sigma*sigma |
| 409 |
s03 = sigma0*sigma0*sigma0 |
| 410 |
|
| 411 |
pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r) |
| 412 |
|
| 413 |
|
| 414 |
pref2 = 8.0_dp * eps * s3 * (6.0_dp*R13 - 3.0_dp*R7) / (dw*r*s03) |
| 415 |
|
| 416 |
dUdr = - (pref1 * Hp + pref2 * (sigma0*sigma0*r/s3 + H)) |
| 417 |
|
| 418 |
dUda = pref1 * (xpap2*au - xp2*bu*g) / (1.0_dp - xp2 * g2) & |
| 419 |
+ pref2 * (xa2 * au - x2 *bu*g) / (1.0_dp - x2 * g2) |
| 420 |
|
| 421 |
dUdb = pref1 * (xpapi2*bu - xp2*au*g) / (1.0_dp - xp2 * g2) & |
| 422 |
+ pref2 * (xai2 * bu - x2 *au*g) / (1.0_dp - x2 * g2) |
| 423 |
|
| 424 |
dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) & |
| 425 |
+ 8.0_dp * eps * mu * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / & |
| 426 |
(1.0_dp - xp2 * g2) / e2 & |
| 427 |
+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * & |
| 428 |
(x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03) |
| 429 |
|
| 430 |
|
| 431 |
rhat = d / r |
| 432 |
|
| 433 |
fx = dUdr * rhat(1) + dUda * ul1(1) + dUdb * ul2(1) |
| 434 |
fy = dUdr * rhat(2) + dUda * ul1(2) + dUdb * ul2(2) |
| 435 |
fz = dUdr * rhat(3) + dUda * ul1(3) + dUdb * ul2(3) |
| 436 |
|
| 437 |
rxu1 = cross_product(d, ul1) |
| 438 |
rxu2 = cross_product(d, ul2) |
| 439 |
uxu = cross_product(ul1, ul2) |
| 440 |
|
| 441 |
!!$ write(*,*) 'pref = ' , pref1, pref2 |
| 442 |
!!$ write(*,*) 'rxu1 = ' , rxu1(1), rxu1(2), rxu1(3) |
| 443 |
!!$ write(*,*) 'rxu2 = ' , rxu2(1), rxu2(2), rxu2(3) |
| 444 |
!!$ write(*,*) 'uxu = ' , uxu(1), uxu(2), uxu(3) |
| 445 |
!!$ write(*,*) 'dUda = ', dUda, dudb, dudg, dudr |
| 446 |
!!$ write(*,*) 'H = ', H,hp,sigma, e1, e2, BigR |
| 447 |
!!$ write(*,*) 'chi = ', xa2, xai2, x2 |
| 448 |
!!$ write(*,*) 'chip = ', xpap2, xpapi2, xp2 |
| 449 |
!!$ write(*,*) 'eps = ', eps0, e1, e2, eps |
| 450 |
!!$ write(*,*) 'U =', U, pref1, pref2 |
| 451 |
!!$ write(*,*) 'f =', fx, fy, fz |
| 452 |
!!$ write(*,*) 'au =', au, bu, g |
| 453 |
!!$ |
| 454 |
|
| 455 |
|
| 456 |
#ifdef IS_MPI |
| 457 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 458 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 459 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 460 |
|
| 461 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 462 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 463 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 464 |
|
| 465 |
t_Row(1,atom1) = t_Row(1,atom1) + dUda*rxu1(1) - dUdg*uxu(1) |
| 466 |
t_Row(2,atom1) = t_Row(2,atom1) + dUda*rxu1(2) - dUdg*uxu(2) |
| 467 |
t_Row(3,atom1) = t_Row(3,atom1) + dUda*rxu1(3) - dUdg*uxu(3) |
| 468 |
|
| 469 |
t_Col(1,atom2) = t_Col(1,atom2) + dUdb*rxu2(1) + dUdg*uxu(1) |
| 470 |
t_Col(2,atom2) = t_Col(2,atom2) + dUdb*rxu2(2) + dUdg*uxu(2) |
| 471 |
t_Col(3,atom2) = t_Col(3,atom2) + dUdb*rxu2(3) + dUdg*uxu(3) |
| 472 |
#else |
| 473 |
f(1,atom1) = f(1,atom1) + fx |
| 474 |
f(2,atom1) = f(2,atom1) + fy |
| 475 |
f(3,atom1) = f(3,atom1) + fz |
| 476 |
|
| 477 |
f(1,atom2) = f(1,atom2) - fx |
| 478 |
f(2,atom2) = f(2,atom2) - fy |
| 479 |
f(3,atom2) = f(3,atom2) - fz |
| 480 |
|
| 481 |
t(1,atom1) = t(1,atom1) + dUda*rxu1(1) - dUdg*uxu(1) |
| 482 |
t(2,atom1) = t(2,atom1) + dUda*rxu1(2) - dUdg*uxu(2) |
| 483 |
t(3,atom1) = t(3,atom1) + dUda*rxu1(3) - dUdg*uxu(3) |
| 484 |
|
| 485 |
t(1,atom2) = t(1,atom2) + dUdb*rxu2(1) + dUdg*uxu(1) |
| 486 |
t(2,atom2) = t(2,atom2) + dUdb*rxu2(2) + dUdg*uxu(2) |
| 487 |
t(3,atom2) = t(3,atom2) + dUdb*rxu2(3) + dUdg*uxu(3) |
| 488 |
#endif |
| 489 |
|
| 490 |
if (do_pot) then |
| 491 |
#ifdef IS_MPI |
| 492 |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0*U*sw |
| 493 |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0*U*sw |
| 494 |
#else |
| 495 |
pot = pot + U*sw |
| 496 |
#endif |
| 497 |
endif |
| 498 |
|
| 499 |
vpair = vpair + U*sw |
| 500 |
#ifdef IS_MPI |
| 501 |
id1 = AtomRowToGlobal(atom1) |
| 502 |
id2 = AtomColToGlobal(atom2) |
| 503 |
#else |
| 504 |
id1 = atom1 |
| 505 |
id2 = atom2 |
| 506 |
#endif |
| 507 |
|
| 508 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 509 |
|
| 510 |
fpair(1) = fpair(1) + fx |
| 511 |
fpair(2) = fpair(2) + fy |
| 512 |
fpair(3) = fpair(3) + fz |
| 513 |
|
| 514 |
endif |
| 515 |
|
| 516 |
return |
| 517 |
end subroutine do_gb_pair |
| 518 |
|
| 519 |
subroutine destroyGBTypes() |
| 520 |
|
| 521 |
GBMap%nGBtypes = 0 |
| 522 |
GBMap%currentGBtype = 0 |
| 523 |
|
| 524 |
if (associated(GBMap%GBtypes)) then |
| 525 |
deallocate(GBMap%GBtypes) |
| 526 |
GBMap%GBtypes => null() |
| 527 |
end if |
| 528 |
|
| 529 |
if (associated(GBMap%atidToGBtype)) then |
| 530 |
deallocate(GBMap%atidToGBtype) |
| 531 |
GBMap%atidToGBtype => null() |
| 532 |
end if |
| 533 |
|
| 534 |
haveMixingMap = .false. |
| 535 |
|
| 536 |
end subroutine destroyGBTypes |
| 537 |
|
| 538 |
end module gayberne |
| 539 |
|
