| 220 |
|
dgdy = term1y + line3y |
| 221 |
|
dgdz = term1z + line3z |
| 222 |
|
|
| 223 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 224 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 225 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 226 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 227 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 228 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 223 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 224 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 225 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 226 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 227 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 228 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 229 |
|
|
| 230 |
|
term2a = -line3a/opXdot |
| 231 |
|
term2b = line3b/omXdot |
| 261 |
|
dBigRdx = drdx/gb_sigma + dgdx*gfact |
| 262 |
|
dBigRdy = drdy/gb_sigma + dgdy*gfact |
| 263 |
|
dBigRdz = drdz/gb_sigma + dgdz*gfact |
| 264 |
+ |
|
| 265 |
|
dBigRdu1x = dgdu1x*gfact |
| 266 |
|
dBigRdu1y = dgdu1y*gfact |
| 267 |
|
dBigRdu1z = dgdu1z*gfact |
| 268 |
|
dBigRdu2x = dgdu2x*gfact |
| 269 |
|
dBigRdu2y = dgdu2y*gfact |
| 270 |
|
dBigRdu2z = dgdu2z*gfact |
| 271 |
< |
|
| 271 |
> |
|
| 272 |
|
! Now, we must do it again for g(ChiPrime) and dgpdx |
| 273 |
|
|
| 274 |
|
line1a = dotsum/opXpdot |
| 287 |
|
dgpdy = term1y + line3y |
| 288 |
|
dgpdz = term1z + line3z |
| 289 |
|
|
| 290 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 291 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 292 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 293 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 294 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 295 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 296 |
< |
|
| 290 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 291 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 292 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 293 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 294 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 295 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 296 |
> |
|
| 297 |
|
term2a = -line3a/opXpdot |
| 298 |
|
term2b = line3b/omXpdot |
| 299 |
|
|
| 317 |
|
gmu = gp**gb_mu |
| 318 |
|
gpi = 1.0d0 / gp |
| 319 |
|
gmum = gmu*gpi |
| 320 |
< |
|
| 320 |
< |
! write(*,*) atom1, atom2, Chi, u1dotu2 |
| 320 |
> |
|
| 321 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 322 |
|
|
| 323 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 425 |
|
end subroutine do_gb_pair |
| 426 |
|
|
| 427 |
|
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 |
