| 47 |
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#ifdef IS_MPI |
| 48 |
|
use mpiSimulation |
| 49 |
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#endif |
| 50 |
< |
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| 50 |
> |
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| 51 |
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implicit none |
| 52 |
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| 53 |
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PRIVATE |
| 54 |
+ |
#define __FORTRAN90 |
| 55 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 56 |
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|
| 57 |
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logical, save :: gb_pair_initialized = .false. |
| 58 |
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real(kind=dp), save :: gb_sigma |
| 65 |
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public :: check_gb_pair_FF |
| 66 |
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public :: set_gb_pair_params |
| 67 |
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public :: do_gb_pair |
| 68 |
+ |
public :: getGayBerneCut |
| 69 |
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| 70 |
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contains |
| 71 |
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| 79 |
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subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 80 |
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real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
| 81 |
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real( kind = dp ), intent(in) :: mu, nu |
| 82 |
< |
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| 82 |
> |
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| 83 |
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gb_sigma = sigma |
| 84 |
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gb_l2b_ratio = l2b_ratio |
| 85 |
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gb_eps = eps |
| 91 |
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return |
| 92 |
|
end subroutine set_gb_pair_params |
| 93 |
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|
| 94 |
+ |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 95 |
+ |
!! work around - this should be fixed when gay berne is up and running |
| 96 |
+ |
function getGayBerneCut(atomID) result(cutValue) |
| 97 |
+ |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 98 |
+ |
real(kind=dp) :: cutValue |
| 99 |
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|
| 100 |
+ |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
| 101 |
+ |
end function getGayBerneCut |
| 102 |
+ |
|
| 103 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 104 |
|
pot, A, f, t, do_pot) |
| 105 |
< |
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| 105 |
> |
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| 106 |
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integer, intent(in) :: atom1, atom2 |
| 107 |
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integer :: id1, id2 |
| 108 |
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real (kind=dp), intent(inout) :: r, r2 |
| 143 |
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real(kind=dp) :: term2a, term2b, term2u1x, term2u1y, term2u1z |
| 144 |
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real(kind=dp) :: term2u2x, term2u2y, term2u2z |
| 145 |
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real(kind=dp) :: yick1, yick2, mess1, mess2 |
| 146 |
< |
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| 146 |
> |
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| 147 |
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s2 = (gb_l2b_ratio)**2 |
| 148 |
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emu = (gb_eps_ratio)**(1.0d0/gb_mu) |
| 149 |
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|
| 169 |
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ul2(2) = A(6,atom2) |
| 170 |
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ul2(3) = A(9,atom2) |
| 171 |
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#endif |
| 172 |
< |
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| 172 |
> |
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| 173 |
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dru1dx = ul1(1) |
| 174 |
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dru2dx = ul2(1) |
| 175 |
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dru1dy = ul1(2) |
| 176 |
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dru2dy = ul2(2) |
| 177 |
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dru1dz = ul1(3) |
| 178 |
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dru2dz = ul2(3) |
| 179 |
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| 179 |
> |
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| 180 |
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drdx = d(1) / r |
| 181 |
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drdy = d(2) / r |
| 182 |
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drdz = d(3) / r |
| 183 |
< |
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| 183 |
> |
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| 184 |
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! do some dot products: |
| 185 |
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! NB the r in these dot products is the actual intermolecular vector, |
| 186 |
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! and is not the unit vector in that direction. |
| 187 |
< |
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| 187 |
> |
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| 188 |
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rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 189 |
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rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 190 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 195 |
|
! We note however, that there are some major typos in that Appendix |
| 196 |
|
! of the Luckhurst paper, particularly in equations A23, A29 and A31 |
| 197 |
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! We have attempted to correct them below. |
| 198 |
< |
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| 198 |
> |
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| 199 |
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dotsum = rdotu1+rdotu2 |
| 200 |
|
dotdiff = rdotu1-rdotu2 |
| 201 |
|
ds2 = dotsum*dotsum |
| 202 |
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dd2 = dotdiff*dotdiff |
| 203 |
< |
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| 203 |
> |
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| 204 |
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opXdot = 1.0d0 + Chi*u1dotu2 |
| 205 |
|
omXdot = 1.0d0 - Chi*u1dotu2 |
| 206 |
|
opXpdot = 1.0d0 + ChiPrime*u1dotu2 |
| 207 |
|
omXpdot = 1.0d0 - ChiPrime*u1dotu2 |
| 208 |
< |
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| 208 |
> |
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| 209 |
|
line1a = dotsum/opXdot |
| 210 |
|
line1bx = dru1dx + dru2dx |
| 211 |
|
line1by = dru1dy + dru2dy |
| 212 |
|
line1bz = dru1dz + dru2dz |
| 213 |
< |
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| 213 |
> |
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| 214 |
|
line2a = dotdiff/omXdot |
| 215 |
|
line2bx = dru1dx - dru2dx |
| 216 |
|
line2by = dru1dy - dru2dy |
| 217 |
|
line2bz = dru1dz - dru2dz |
| 218 |
< |
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| 218 |
> |
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| 219 |
|
term1x = -Chi*(line1a*line1bx + line2a*line2bx)/r2 |
| 220 |
|
term1y = -Chi*(line1a*line1by + line2a*line2by)/r2 |
| 221 |
|
term1z = -Chi*(line1a*line1bz + line2a*line2bz)/r2 |
| 222 |
< |
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| 222 |
> |
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| 223 |
|
line3a = ds2/opXdot |
| 224 |
|
line3b = dd2/omXdot |
| 225 |
|
line3 = Chi*(line3a + line3b)/r4 |
| 226 |
|
line3x = d(1)*line3 |
| 227 |
|
line3y = d(2)*line3 |
| 228 |
|
line3z = d(3)*line3 |
| 229 |
< |
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| 229 |
> |
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| 230 |
|
dgdx = term1x + line3x |
| 231 |
|
dgdy = term1y + line3y |
| 232 |
|
dgdz = term1z + line3z |
| 233 |
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|
| 234 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 235 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 236 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 237 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 238 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 239 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 240 |
< |
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| 234 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 235 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 236 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 237 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 238 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 239 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 240 |
> |
|
| 241 |
|
term2a = -line3a/opXdot |
| 242 |
|
term2b = line3b/omXdot |
| 243 |
< |
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| 243 |
> |
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| 244 |
|
term2u1x = Chi*ul2(1)*(term2a + term2b) |
| 245 |
|
term2u1y = Chi*ul2(2)*(term2a + term2b) |
| 246 |
|
term2u1z = Chi*ul2(3)*(term2a + term2b) |
| 247 |
|
term2u2x = Chi*ul1(1)*(term2a + term2b) |
| 248 |
|
term2u2y = Chi*ul1(2)*(term2a + term2b) |
| 249 |
|
term2u2z = Chi*ul1(3)*(term2a + term2b) |
| 250 |
< |
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| 250 |
> |
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| 251 |
|
pref = -Chi*0.5d0/r2 |
| 252 |
|
|
| 253 |
|
dgdu1x = pref*(term1u1x+term2u1x) |
| 258 |
|
dgdu2z = pref*(term1u2z+term2u2z) |
| 259 |
|
|
| 260 |
|
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
| 261 |
< |
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| 261 |
> |
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| 262 |
|
BigR = (r - gb_sigma*(g**(-0.5d0)) + gb_sigma)/gb_sigma |
| 263 |
|
Ri = 1.0d0/BigR |
| 264 |
|
Ri2 = Ri*Ri |
| 272 |
|
dBigRdx = drdx/gb_sigma + dgdx*gfact |
| 273 |
|
dBigRdy = drdy/gb_sigma + dgdy*gfact |
| 274 |
|
dBigRdz = drdz/gb_sigma + dgdz*gfact |
| 275 |
+ |
|
| 276 |
|
dBigRdu1x = dgdu1x*gfact |
| 277 |
|
dBigRdu1y = dgdu1y*gfact |
| 278 |
|
dBigRdu1z = dgdu1z*gfact |
| 293 |
|
line3x = d(1)*line3 |
| 294 |
|
line3y = d(2)*line3 |
| 295 |
|
line3z = d(3)*line3 |
| 296 |
< |
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| 296 |
> |
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| 297 |
|
dgpdx = term1x + line3x |
| 298 |
|
dgpdy = term1y + line3y |
| 299 |
|
dgpdz = term1z + line3z |
| 300 |
< |
|
| 301 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 302 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 303 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 304 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 305 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 306 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 300 |
> |
|
| 301 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 302 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 303 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 304 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 305 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 306 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 307 |
|
|
| 308 |
|
term2a = -line3a/opXpdot |
| 309 |
|
term2b = line3b/omXpdot |
| 310 |
< |
|
| 310 |
> |
|
| 311 |
|
term2u1x = ChiPrime*ul2(1)*(term2a + term2b) |
| 312 |
|
term2u1y = ChiPrime*ul2(2)*(term2a + term2b) |
| 313 |
|
term2u1z = ChiPrime*ul2(3)*(term2a + term2b) |
| 314 |
|
term2u2x = ChiPrime*ul1(1)*(term2a + term2b) |
| 315 |
|
term2u2y = ChiPrime*ul1(2)*(term2a + term2b) |
| 316 |
|
term2u2z = ChiPrime*ul1(3)*(term2a + term2b) |
| 317 |
< |
|
| 317 |
> |
|
| 318 |
|
pref = -ChiPrime*0.5d0/r2 |
| 319 |
< |
|
| 319 |
> |
|
| 320 |
|
dgpdu1x = pref*(term1u1x+term2u1x) |
| 321 |
|
dgpdu1y = pref*(term1u1y+term2u1y) |
| 322 |
|
dgpdu1z = pref*(term1u1z+term2u1z) |
| 323 |
|
dgpdu2x = pref*(term1u2x+term2u2x) |
| 324 |
|
dgpdu2y = pref*(term1u2y+term2u2y) |
| 325 |
|
dgpdu2z = pref*(term1u2z+term2u2z) |
| 326 |
< |
|
| 326 |
> |
|
| 327 |
|
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
| 328 |
|
gmu = gp**gb_mu |
| 329 |
|
gpi = 1.0d0 / gp |
| 330 |
|
gmum = gmu*gpi |
| 331 |
|
|
| 320 |
– |
! write(*,*) atom1, atom2, Chi, u1dotu2 |
| 332 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 333 |
|
|
| 334 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 335 |
< |
|
| 335 |
> |
|
| 336 |
|
dcEdu1x = dcE*ul2(1) |
| 337 |
|
dcEdu1y = dcE*ul2(2) |
| 338 |
|
dcEdu1z = dcE*ul2(3) |
| 339 |
|
dcEdu2x = dcE*ul1(1) |
| 340 |
|
dcEdu2y = dcE*ul1(2) |
| 341 |
|
dcEdu2z = dcE*ul1(3) |
| 342 |
< |
|
| 342 |
> |
|
| 343 |
|
enu = curlyE**gb_nu |
| 344 |
|
enum = enu/curlyE |
| 345 |
< |
|
| 345 |
> |
|
| 346 |
|
eps = gb_eps*enu*gmu |
| 347 |
|
|
| 348 |
|
yick1 = gb_eps*enu*gb_mu*gmum |
| 354 |
|
depsdu2x = yick1*dgpdu2x + yick2*dcEdu2x |
| 355 |
|
depsdu2y = yick1*dgpdu2y + yick2*dcEdu2y |
| 356 |
|
depsdu2z = yick1*dgpdu2z + yick2*dcEdu2z |
| 357 |
< |
|
| 357 |
> |
|
| 358 |
|
R126 = Ri12 - Ri6 |
| 359 |
|
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 360 |
< |
|
| 360 |
> |
|
| 361 |
|
mess1 = gmu*R137 |
| 362 |
|
mess2 = R126*gb_mu*gmum |
| 363 |
< |
|
| 363 |
> |
|
| 364 |
|
dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
| 365 |
|
dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
| 366 |
|
dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
| 367 |
< |
|
| 367 |
> |
|
| 368 |
|
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
| 369 |
|
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
| 370 |
|
dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z)*sw |
| 371 |
|
dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x)*sw |
| 372 |
|
dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y)*sw |
| 373 |
|
dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z)*sw |
| 374 |
< |
|
| 374 |
> |
|
| 375 |
|
#ifdef IS_MPI |
| 376 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
| 377 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
| 378 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
| 379 |
< |
|
| 379 |
> |
|
| 380 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
| 381 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
| 382 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
| 383 |
< |
|
| 383 |
> |
|
| 384 |
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
| 385 |
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
| 386 |
|
t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
| 387 |
< |
|
| 387 |
> |
|
| 388 |
|
t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
| 389 |
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
| 390 |
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
| 392 |
|
f(1,atom1) = f(1,atom1) + dUdx |
| 393 |
|
f(2,atom1) = f(2,atom1) + dUdy |
| 394 |
|
f(3,atom1) = f(3,atom1) + dUdz |
| 395 |
< |
|
| 395 |
> |
|
| 396 |
|
f(1,atom2) = f(1,atom2) - dUdx |
| 397 |
|
f(2,atom2) = f(2,atom2) - dUdy |
| 398 |
|
f(3,atom2) = f(3,atom2) - dUdz |
| 399 |
< |
|
| 399 |
> |
|
| 400 |
|
t(1,atom1) = t(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
| 401 |
|
t(2,atom1) = t(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
| 402 |
|
t(3,atom1) = t(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
| 403 |
< |
|
| 403 |
> |
|
| 404 |
|
t(1,atom2) = t(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
| 405 |
|
t(2,atom2) = t(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
| 406 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
| 407 |
|
#endif |
| 408 |
< |
|
| 408 |
> |
|
| 409 |
|
if (do_pot) then |
| 410 |
|
#ifdef IS_MPI |
| 411 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
| 412 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
| 411 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
| 412 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
| 413 |
|
#else |
| 414 |
|
pot = pot + 4.0*eps*R126*sw |
| 415 |
|
#endif |
| 423 |
|
id1 = atom1 |
| 424 |
|
id2 = atom2 |
| 425 |
|
#endif |
| 426 |
< |
|
| 426 |
> |
|
| 427 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 428 |
< |
|
| 428 |
> |
|
| 429 |
|
fpair(1) = fpair(1) + dUdx |
| 430 |
|
fpair(2) = fpair(2) + dUdy |
| 431 |
|
fpair(3) = fpair(3) + dUdz |
| 432 |
< |
|
| 432 |
> |
|
| 433 |
|
endif |
| 434 |
< |
|
| 434 |
> |
|
| 435 |
|
return |
| 436 |
|
end subroutine do_gb_pair |
| 437 |
|
|
