| 63 |
|
public :: check_gb_pair_FF |
| 64 |
|
public :: set_gb_pair_params |
| 65 |
|
public :: do_gb_pair |
| 66 |
+ |
public :: getGayBerneCut |
| 67 |
|
|
| 68 |
|
contains |
| 69 |
|
|
| 89 |
|
return |
| 90 |
|
end subroutine set_gb_pair_params |
| 91 |
|
|
| 92 |
+ |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 93 |
+ |
!! work around - this should be fixed when gay berne is up and running |
| 94 |
+ |
function getGayBerneCut(atomID) result(cutValue) |
| 95 |
+ |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 96 |
+ |
real(kind=dp) :: cutValue |
| 97 |
|
|
| 98 |
+ |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
| 99 |
+ |
end function getGayBerneCut |
| 100 |
+ |
|
| 101 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 102 |
|
pot, A, f, t, do_pot) |
| 103 |
|
|
| 229 |
|
dgdy = term1y + line3y |
| 230 |
|
dgdz = term1z + line3z |
| 231 |
|
|
| 232 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 233 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 234 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 235 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 236 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 237 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 232 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 233 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 234 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 235 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 236 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 237 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 238 |
|
|
| 239 |
|
term2a = -line3a/opXdot |
| 240 |
|
term2b = line3b/omXdot |
| 270 |
|
dBigRdx = drdx/gb_sigma + dgdx*gfact |
| 271 |
|
dBigRdy = drdy/gb_sigma + dgdy*gfact |
| 272 |
|
dBigRdz = drdz/gb_sigma + dgdz*gfact |
| 273 |
+ |
|
| 274 |
|
dBigRdu1x = dgdu1x*gfact |
| 275 |
|
dBigRdu1y = dgdu1y*gfact |
| 276 |
|
dBigRdu1z = dgdu1z*gfact |
| 277 |
|
dBigRdu2x = dgdu2x*gfact |
| 278 |
|
dBigRdu2y = dgdu2y*gfact |
| 279 |
|
dBigRdu2z = dgdu2z*gfact |
| 280 |
< |
|
| 280 |
> |
|
| 281 |
|
! Now, we must do it again for g(ChiPrime) and dgpdx |
| 282 |
|
|
| 283 |
|
line1a = dotsum/opXpdot |
| 296 |
|
dgpdy = term1y + line3y |
| 297 |
|
dgpdz = term1z + line3z |
| 298 |
|
|
| 299 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 300 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 301 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 302 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 303 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 304 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 305 |
< |
|
| 299 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 300 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 301 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 302 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 303 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 304 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 305 |
> |
|
| 306 |
|
term2a = -line3a/opXpdot |
| 307 |
|
term2b = line3b/omXpdot |
| 308 |
|
|
| 326 |
|
gmu = gp**gb_mu |
| 327 |
|
gpi = 1.0d0 / gp |
| 328 |
|
gmum = gmu*gpi |
| 329 |
< |
|
| 320 |
< |
! write(*,*) atom1, atom2, Chi, u1dotu2 |
| 329 |
> |
|
| 330 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 331 |
|
|
| 332 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 406 |
|
|
| 407 |
|
if (do_pot) then |
| 408 |
|
#ifdef IS_MPI |
| 409 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
| 410 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
| 409 |
> |
pot_row(GAYBERNE_POT,atom1) = pot_row(GAYBERNE_POT,atom1) + 2.0d0*eps*R126*sw |
| 410 |
> |
pot_col(GAYBERNE_POT,atom2) = pot_col(GAYBERNE_POT,atom2) + 2.0d0*eps*R126*sw |
| 411 |
|
#else |
| 412 |
|
pot = pot + 4.0*eps*R126*sw |
| 413 |
|
#endif |
| 434 |
|
end subroutine do_gb_pair |
| 435 |
|
|
| 436 |
|
end module gb_pair |
| 428 |
– |
|
| 429 |
– |
|
| 430 |
– |
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 431 |
– |
use definitions, ONLY : dp |
| 432 |
– |
use gb_pair, ONLY : module_set_gb_pair_params => set_gb_pair_params |
| 433 |
– |
real( kind = dp ), intent(inout) :: sigma, l2b_ratio, eps, eps_ratio |
| 434 |
– |
real( kind = dp ), intent(inout) :: mu, nu |
| 435 |
– |
call module_set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 436 |
– |
end subroutine set_gb_pair_params |
