| 199 |
|
|
| 200 |
|
haveGBMap = .true. |
| 201 |
|
|
| 202 |
– |
mu = getGayBerneMu() |
| 203 |
– |
nu = getGayBerneNu() |
| 204 |
– |
|
| 202 |
|
|
| 203 |
|
end subroutine complete_GB_FF |
| 204 |
|
|
| 269 |
|
enddo |
| 270 |
|
enddo |
| 271 |
|
haveMixingMap = .true. |
| 272 |
< |
|
| 272 |
> |
mu = getGayBerneMu() |
| 273 |
> |
nu = getGayBerneNu() |
| 274 |
|
end subroutine createGBMixingMap |
| 275 |
|
|
| 276 |
|
|
| 405 |
|
s03 = sigma0*sigma0*sigma0 |
| 406 |
|
|
| 407 |
|
pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r) |
| 408 |
+ |
|
| 409 |
|
pref2 = 8.0_dp * eps * s3 * (6.0_dp*R13 - 3.0_dp*R7) / (dw*r*s03) |
| 410 |
|
|
| 411 |
|
dUdr = - (pref1 * Hp + pref2 * (sigma0*sigma0*r/s3 - H)) |
| 419 |
|
dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) & |
| 420 |
|
+ 8.0_dp * eps * mu * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / & |
| 421 |
|
(1.0_dp - xp2 * g2) / e2 & |
| 422 |
< |
+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * & |
| 422 |
> |
+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * & |
| 423 |
|
(x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03) |
| 424 |
|
|
| 425 |
|
rhat = d / r |
| 426 |
|
|
| 427 |
< |
fx = -dUdr * rhat(1) - dUda * ul1(1) - dUdb * ul2(1) |
| 428 |
< |
fy = -dUdr * rhat(2) - dUda * ul1(2) - dUdb * ul2(2) |
| 429 |
< |
fx = -dUdr * rhat(3) - dUda * ul1(3) - dUdb * ul2(3) |
| 427 |
> |
fx = dUdr * rhat(1) + dUda * ul1(1) + dUdb * ul2(1) |
| 428 |
> |
fy = dUdr * rhat(2) + dUda * ul1(2) + dUdb * ul2(2) |
| 429 |
> |
fz = dUdr * rhat(3) + dUda * ul1(3) + dUdb * ul2(3) |
| 430 |
|
|
| 431 |
|
rxu1 = cross_product(d, ul1) |
| 432 |
|
rxu2 = cross_product(d, ul2) |
| 433 |
|
uxu = cross_product(ul1, ul2) |
| 434 |
|
|
| 435 |
+ |
!!$ write(*,*) 'rxu1 = ' , rxu1(1), rxu1(2), rxu1(3) |
| 436 |
+ |
!!$ write(*,*) 'rxu2 = ' , rxu2(1), rxu2(2), rxu2(3) |
| 437 |
+ |
!!$ write(*,*) 'uxu = ' , uxu(1), uxu(2), uxu(3) |
| 438 |
+ |
!!$ write(*,*) 'dUda = ', dUda, dudb, dudg |
| 439 |
+ |
|
| 440 |
+ |
|
| 441 |
|
#ifdef IS_MPI |
| 442 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 443 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
