Révision 4 src/egrad_chamfre.f90
| egrad_chamfre.f90 (revision 4) | ||
|---|---|---|
| 1 |
!*************############### Attention ###############*************
|
|
| 1 |
!*************############### Attention ###############*************
|
|
| 2 | 2 |
!(a) Two parameters aa and br(3,3) must be provided in main program |
| 3 | 3 |
!(b) At first, z=0 for the outmost surface |
| 4 | 4 |
!(c) The units of all parameters are not atomic units, but angstrom, eV etc. |
| ... | ... | |
| 173 | 173 |
! |
| 174 | 174 |
!rtemp=rlong |
| 175 | 175 |
if (ka(i+mid)<np+1.and.ka(j+mid)<np+1)then ! Ni-Ni |
| 176 |
|
|
| 177 |
rtemp=rnn
|
|
| 178 |
endif
|
|
| 176 |
|
|
| 177 |
rtemp=rnn
|
|
| 178 |
endif
|
|
| 179 | 179 |
if (ka(i+mid)<np+1.and.ka(j+mid)>np.and.ka(j+mid)<np+5)then ! Ni-H |
| 180 | 180 |
|
| 181 | 181 |
rtemp=rnh |
| ... | ... | |
| 189 | 189 |
rtemp=rch |
| 190 | 190 |
endif |
| 191 | 191 |
if (ka(i+mid)>np.and.ka(i+mid)<np+5.and.ka(j+mid)>np.and.ka(j+mid)<np+5)then ! H-H |
| 192 |
|
|
| 193 |
rtemp=rhh
|
|
| 194 |
endif
|
|
| 192 |
|
|
| 193 |
rtemp=rhh
|
|
| 194 |
endif
|
|
| 195 | 195 |
if (ka(i+mid)>np.and.ka(i+mid)<np+5.and.ka(j+mid)<np+1) then ! H-Ni |
| 196 | 196 |
|
| 197 | 197 |
rtemp=rnh |
| ... | ... | |
| 228 | 228 |
rij=sqrt((xj(1)-xi(1))**2.0+(xj(2)-xi(2))**2.0+(xj(3)-xi(3))**2.0) |
| 229 | 229 |
n1=ka(i)/(np+1);n2=ka(mf(i,j))/(np+1) !!! Ni 46 H 50 C |
| 230 | 230 |
n3=ka(i)/(np+5);n4=ka(mf(i,j))/(np+5) |
| 231 |
|
|
| 231 |
|
|
| 232 | 232 |
!**********************************Ni-Ni interaction |
| 233 | 233 |
! ********** |
| 234 |
if(n1==0.and.n3==0.and.n2==0.and.n4==0)then !Ni-Ni
|
|
| 234 |
if(n1==0.and.n3==0.and.n2==0.and.n4==0)then !Ni-Ni
|
|
| 235 | 235 |
call fctNiNi(rnn,rij,fcut) |
| 236 | 236 |
call dfcutNiNi(rnn,rij,tf) |
| 237 | 237 |
eb=eb+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| ... | ... | |
| 239 | 239 |
|
| 240 | 240 |
!Calculation of FORCE |
| 241 | 241 |
do im=1,3 |
| 242 |
dv(i,1,im)=dv(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut*(-ann(2)/ann(3))*(xi(im)-xj(im))/rij |
|
| 243 |
dv(i,2,im)=dv(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
|
| 244 |
dv(i,3,im)=dv(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut*(-2.0*ann(1)/ann(3))*(xi(im)-xj(im))/rij |
|
| 245 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut*(-ann(2)/ann(3))*(xj(im)-xi(im))/rij |
|
| 246 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
|
| 247 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut*(-2.0*ann(1)/ann(3))*(xj(im)-xi(im))/rij |
|
| 242 |
dv(i,1,im)=dv(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut & |
|
| 243 |
*(-ann(2)/ann(3))*(xi(im)-xj(im))/rij |
|
| 244 |
dv(i,2,im)=dv(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
|
| 245 |
dv(i,3,im)=dv(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut & |
|
| 246 |
*(-2.0*ann(1)/ann(3))*(xi(im)-xj(im))/rij |
|
| 247 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2) & |
|
| 248 |
*(rij/ann(3)-1.0))*fcut*(-ann(2)/ann(3))*(xj(im)-xi(im))/rij |
|
| 249 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1) & |
|
| 250 |
*(rij/ann(3)-1.0))*fcut |
|
| 251 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1) & |
|
| 252 |
*(rij/ann(3)-1.0))*fcut*(-2.0*ann(1)/ann(3))*(xj(im)-xi(im))/rij |
|
| 248 | 253 |
|
| 249 |
df(i,1,im)=df(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 250 |
df(i,2,im)=df(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
|
| 251 |
df(i,3,im)=df(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 252 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 253 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
|
| 254 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 254 |
df(i,1,im)=df(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*tf & |
|
| 255 |
*(xi(im)-xj(im))/rij |
|
| 256 |
df(i,2,im)=df(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
|
| 257 |
df(i,3,im)=df(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*tf & |
|
| 258 |
*(xi(im)-xj(im))/rij |
|
| 259 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2) & |
|
| 260 |
*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 261 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1) & |
|
| 262 |
*(rij/ann(3)-1.0))*fcut |
|
| 263 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1) & |
|
| 264 |
*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 255 | 265 |
enddo |
| 256 | 266 |
! |
| 257 |
endif
|
|
| 267 |
endif |
|
| 258 | 268 |
|
| 259 | 269 |
!**********************************Ni-H interaction |
| 260 | 270 |
! ********** |
| 261 |
if(n1==0.and.n3==0.and.n2==1.and.n4==0)then !Ni-H
|
|
| 271 |
if(n1==0.and.n3==0.and.n2==1.and.n4==0)then !Ni-H
|
|
| 262 | 272 |
call fctNiH(rnh,rij,fcut) |
| 263 | 273 |
call dfcutNiH(rnh,rij,tf) |
| 264 | 274 |
eb=eb+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| ... | ... | |
| 266 | 276 |
|
| 267 | 277 |
!Calculation of FORCE |
| 268 | 278 |
do im=1,3 |
| 269 |
dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
|
| 270 |
dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 271 |
dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
|
| 272 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xj(im)-xi(im))/rij |
|
| 273 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 274 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xj(im)-xi(im))/rij |
|
| 279 |
dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut & |
|
| 280 |
*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
|
| 281 |
dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 282 |
dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut & |
|
| 283 |
*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
|
| 284 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)* & |
|
| 285 |
exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3)) & |
|
| 286 |
*(xj(im)-xi(im))/rij |
|
| 287 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)* & |
|
| 288 |
exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 289 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)* & |
|
| 290 |
exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3)) & |
|
| 291 |
*(xj(im)-xi(im))/rij |
|
| 275 | 292 |
|
| 276 |
df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 277 |
df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 278 |
df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 279 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 280 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 281 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 293 |
df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf & |
|
| 294 |
*(xi(im)-xj(im))/rij |
|
| 295 |
df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 296 |
df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf & |
|
| 297 |
*(xi(im)-xj(im))/rij |
|
| 298 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2) & |
|
| 299 |
*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 300 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1) & |
|
| 301 |
*(rij/anh(3)-1.0))*fcut |
|
| 302 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1) & |
|
| 303 |
*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 282 | 304 |
enddo |
| 283 | 305 |
! |
| 284 | 306 |
! |
| ... | ... | |
| 286 | 308 |
|
| 287 | 309 |
!**********************************Ni-C interaction |
| 288 | 310 |
! ********** |
| 289 |
if(n1==0.and.n3==0.and.n2==1.and.n4==1)then !Ni-C
|
|
| 311 |
if(n1==0.and.n3==0.and.n2==1.and.n4==1)then !Ni-C
|
|
| 290 | 312 |
call fctNiC(rnc,rij,fcut) |
| 291 | 313 |
call dfcutNiC(rnc,rij,tf) |
| 292 | 314 |
eb=eb+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| ... | ... | |
| 294 | 316 |
|
| 295 | 317 |
!Calculation of FORCE |
| 296 | 318 |
do im=1,3 |
| 297 |
dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
|
| 298 |
dv(i,2,im)=dv(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 299 |
dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
|
| 300 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
|
| 301 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 302 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
|
| 303 |
|
|
| 304 |
df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 305 |
df(i,2,im)=df(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 306 |
df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 307 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 308 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 309 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 319 |
dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut & |
|
| 320 |
*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
|
| 321 |
dv(i,2,im)=dv(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 322 |
dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut & |
|
| 323 |
*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
|
| 324 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
|
| 325 |
anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
|
| 326 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
|
| 327 |
anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 328 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
|
| 329 |
anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
|
| 330 |
|
|
| 331 |
df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf & |
|
| 332 |
*(xi(im)-xj(im))/rij |
|
| 333 |
df(i,2,im)=df(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 334 |
df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf & |
|
| 335 |
*(xi(im)-xj(im))/rij |
|
| 336 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
|
| 337 |
anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 338 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
|
| 339 |
anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 340 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
|
| 341 |
anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 310 | 342 |
enddo |
| 311 | 343 |
! |
| 312 | 344 |
endif |
| ... | ... | |
| 320 | 352 |
|
| 321 | 353 |
!Calculation of FORCE |
| 322 | 354 |
do im=1,3 |
| 323 |
dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
|
| 324 |
dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 325 |
dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
|
| 326 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xj(im)-xi(im))/rij |
|
| 327 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 328 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xj(im)-xi(im))/rij |
|
| 355 |
dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut & |
|
| 356 |
*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
|
| 357 |
dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 358 |
dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut & |
|
| 359 |
*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
|
| 360 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2) & |
|
| 361 |
*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xj(im)-xi(im))/rij |
|
| 362 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0* & |
|
| 363 |
anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 364 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0* & |
|
| 365 |
anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xj(im)-xi(im))/rij |
|
| 329 | 366 |
|
| 330 |
df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 331 |
df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 332 |
df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 333 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 334 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 335 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 367 |
df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf & |
|
| 368 |
*(xi(im)-xj(im))/rij |
|
| 369 |
df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 370 |
df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf & |
|
| 371 |
*(xi(im)-xj(im))/rij |
|
| 372 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0* & |
|
| 373 |
anh(2)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 374 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0* & |
|
| 375 |
anh(1)*(rij/anh(3)-1.0))*fcut |
|
| 376 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0* & |
|
| 377 |
anh(1)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 336 | 378 |
enddo |
| 337 | 379 |
! |
| 338 | 380 |
endif |
| ... | ... | |
| 346 | 388 |
|
| 347 | 389 |
!Calculation of FORCE |
| 348 | 390 |
do im=1,3 |
| 349 |
dv(i,1,im)=dv(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut*(-ahh(2)/ahh(3))*(xi(im)-xj(im))/rij |
|
| 350 |
dv(i,2,im)=dv(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 351 |
dv(i,3,im)=dv(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut*(-2.0*ahh(1)/ahh(3))*(xi(im)-xj(im))/rij |
|
| 352 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut*(-ahh(2)/ahh(3))*(xj(im)-xi(im))/rij |
|
| 353 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 354 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut*(-2.0*ahh(1)/ahh(3))*(xj(im)-xi(im))/rij |
|
| 355 |
|
|
| 356 |
df(i,1,im)=df(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 357 |
df(i,2,im)=df(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 358 |
df(i,3,im)=df(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 359 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 360 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 361 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 391 |
dv(i,1,im)=dv(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut & |
|
| 392 |
*(-ahh(2)/ahh(3))*(xi(im)-xj(im))/rij |
|
| 393 |
dv(i,2,im)=dv(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 394 |
dv(i,3,im)=dv(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut & |
|
| 395 |
*(-2.0*ahh(1)/ahh(3))*(xi(im)-xj(im))/rij |
|
| 396 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0* & |
|
| 397 |
ahh(2)*(rij/ahh(3)-1.0))*fcut*(-ahh(2)/ahh(3))*(xj(im)-xi(im))/rij |
|
| 398 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0* & |
|
| 399 |
ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 400 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0* & |
|
| 401 |
ahh(1)*(rij/ahh(3)-1.0))*fcut*(-2.0*ahh(1)/ahh(3))*(xj(im)-xi(im))/rij |
|
| 402 |
|
|
| 403 |
df(i,1,im)=df(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*tf & |
|
| 404 |
*(xi(im)-xj(im))/rij |
|
| 405 |
df(i,2,im)=df(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 406 |
df(i,3,im)=df(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*tf & |
|
| 407 |
*(xi(im)-xj(im))/rij |
|
| 408 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0* & |
|
| 409 |
ahh(2)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 410 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0* & |
|
| 411 |
ahh(1)*(rij/ahh(3)-1.0))*fcut |
|
| 412 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0* & |
|
| 413 |
ahh(1)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 362 | 414 |
enddo |
| 363 | 415 |
! |
| 364 | 416 |
endif |
| ... | ... | |
| 374 | 426 |
|
| 375 | 427 |
!Calculation of FORCE |
| 376 | 428 |
do im=1,3 |
| 377 |
dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
|
| 429 |
dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut & |
|
| 430 |
*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
|
| 378 | 431 |
dv(i,2,im)=dv(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 379 |
dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
|
| 380 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
|
| 381 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 382 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
|
| 432 |
dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut & |
|
| 433 |
*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
|
| 434 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
|
| 435 |
ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
|
| 436 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
|
| 437 |
ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 438 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
|
| 439 |
ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
|
| 383 | 440 |
|
| 384 |
df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 441 |
df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf & |
|
| 442 |
*(xi(im)-xj(im))/rij |
|
| 385 | 443 |
df(i,2,im)=df(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 386 |
df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 387 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 388 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 389 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 444 |
df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf & |
|
| 445 |
*(xi(im)-xj(im))/rij |
|
| 446 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
|
| 447 |
ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 448 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
|
| 449 |
ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 450 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
|
| 451 |
ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 390 | 452 |
enddo |
| 391 | 453 |
! |
| 392 | 454 |
endif |
| ... | ... | |
| 400 | 462 |
|
| 401 | 463 |
!Calculation of FORCE |
| 402 | 464 |
do im=1,3 |
| 403 |
dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
|
| 465 |
dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut & |
|
| 466 |
*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
|
| 404 | 467 |
dv(i,2,im)=dv(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 405 |
dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
|
| 406 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
|
| 407 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 408 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
|
| 468 |
dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut & |
|
| 469 |
*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
|
| 470 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
|
| 471 |
anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
|
| 472 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
|
| 473 |
anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 474 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
|
| 475 |
anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
|
| 409 | 476 |
|
| 410 |
df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 477 |
df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf & |
|
| 478 |
*(xi(im)-xj(im))/rij |
|
| 411 | 479 |
df(i,2,im)=df(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 412 |
df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 413 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 414 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 415 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 480 |
df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf & |
|
| 481 |
*(xi(im)-xj(im))/rij |
|
| 482 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
|
| 483 |
anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 484 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
|
| 485 |
anc(1)*(rij/anc(3)-1.0))*fcut |
|
| 486 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
|
| 487 |
anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 416 | 488 |
enddo |
| 417 | 489 |
! |
| 418 | 490 |
|
| ... | ... | |
| 428 | 500 |
|
| 429 | 501 |
!Calculation of FORCE |
| 430 | 502 |
do im=1,3 |
| 431 |
dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
|
| 503 |
dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut & |
|
| 504 |
*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
|
| 432 | 505 |
dv(i,2,im)=dv(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 433 |
dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
|
| 434 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
|
| 435 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 436 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
|
| 506 |
dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut & |
|
| 507 |
*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
|
| 508 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
|
| 509 |
ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
|
| 510 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
|
| 511 |
ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 512 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
|
| 513 |
ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
|
| 437 | 514 |
|
| 438 |
df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 515 |
df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf & |
|
| 516 |
*(xi(im)-xj(im))/rij |
|
| 439 | 517 |
df(i,2,im)=df(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 440 |
df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
|
| 441 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 442 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 443 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 518 |
df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf & |
|
| 519 |
*(xi(im)-xj(im))/rij |
|
| 520 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
|
| 521 |
ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 522 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
|
| 523 |
ach(1)*(rij/ach(3)-1.0))*fcut |
|
| 524 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
|
| 525 |
ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
|
| 444 | 526 |
enddo |
| 445 | 527 |
! |
| 446 | 528 |
|
Formats disponibles : Unified diff