| 227 |
|
er1 = GBMap%GBtypes(i)%eps_ratio |
| 228 |
|
dw1 = GBMap%GBtypes(i)%dw |
| 229 |
|
|
| 230 |
< |
do j = i, nGBtypes |
| 230 |
> |
do j = 1, nGBtypes |
| 231 |
|
|
| 232 |
|
d2 = GBMap%GBtypes(j)%d |
| 233 |
|
l2 = GBMap%GBtypes(j)%l |
| 257 |
|
GBMixingMap(i,j)%xp2 = xp*xp |
| 258 |
|
GBMixingMap(i,j)%xpap2 = xp*ap2 |
| 259 |
|
GBMixingMap(i,j)%xpapi2 = xp/ap2 |
| 260 |
– |
|
| 261 |
– |
if (i.ne.j) then |
| 262 |
– |
GBMixingMap(j,i)%sigma0 = GBMixingMap(i,j)%sigma0 |
| 263 |
– |
GBMixingMap(j,i)%dw = GBMixingMap(i,j)%dw |
| 264 |
– |
GBMixingMap(j,i)%eps0 = GBMixingMap(i,j)%eps0 |
| 265 |
– |
GBMixingMap(j,i)%x2 = GBMixingMap(i,j)%x2 |
| 266 |
– |
GBMixingMap(j,i)%xa2 = GBMixingMap(i,j)%xa2 |
| 267 |
– |
GBMixingMap(j,i)%xai2 = GBMixingMap(i,j)%xai2 |
| 268 |
– |
GBMixingMap(j,i)%xp2 = GBMixingMap(i,j)%xp2 |
| 269 |
– |
GBMixingMap(j,i)%xpap2 = GBMixingMap(i,j)%xpap2 |
| 270 |
– |
GBMixingMap(j,i)%xpapi2 = GBMixingMap(i,j)%xpapi2 |
| 271 |
– |
endif |
| 260 |
|
enddo |
| 261 |
|
enddo |
| 262 |
|
haveMixingMap = .true. |
| 281 |
|
gbt1 = GBMap%atidToGBtype(atomID) |
| 282 |
|
l = GBMap%GBtypes(gbt1)%l |
| 283 |
|
d = GBMap%GBtypes(gbt1)%d |
| 296 |
– |
cutValue = 2.5_dp*max(l,d) |
| 284 |
|
|
| 285 |
+ |
! sigma is actually sqrt(2)*l for prolate ellipsoids |
| 286 |
+ |
|
| 287 |
+ |
cutValue = 2.5_dp*sqrt(2.0_dp)*max(l,d) |
| 288 |
+ |
|
| 289 |
|
end function getGayBerneCut |
| 290 |
|
|
| 291 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
