63 |
|
integer, save :: SC_Mixing_Policy |
64 |
|
real(kind = dp), save :: SC_rcut |
65 |
|
logical, save :: haveRcut = .false. |
66 |
+ |
logical, save,:: haveMixingMap = .false. |
67 |
|
|
68 |
|
character(len = statusMsgSize) :: errMesg |
69 |
|
integer :: eam_err |
86 |
|
|
87 |
|
|
88 |
|
!! Arrays for derivatives used in force calculation |
88 |
– |
real( kind = dp), dimension(:), allocatable :: frho |
89 |
|
real( kind = dp), dimension(:), allocatable :: rho |
90 |
< |
|
90 |
> |
real( kind = dp), dimension(:), allocatable :: frho |
91 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
92 |
|
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
93 |
|
|
123 |
|
real(kind=DP) :: epsilon |
124 |
|
real(kind=dp) :: sigma6 |
125 |
|
real(kind=dp) :: rCut |
126 |
< |
real(kind=dp) :: delta |
126 |
> |
real(kind=dp) :: vpair_pot |
127 |
|
logical :: rCutWasSet = .false. |
128 |
|
logical :: shiftedPot |
129 |
|
logical :: isSoftCore = .false. |
141 |
|
public :: clean_SC |
142 |
|
public :: destroySCtypes |
143 |
|
public :: getSCCut |
144 |
+ |
public :: setSCDefaultCutoff |
145 |
+ |
public :: setSCUniformCutoff |
146 |
|
|
147 |
|
contains |
148 |
|
|
160 |
|
integer :: c_ident |
161 |
|
integer :: status |
162 |
|
|
163 |
< |
integer :: nAtypes,nEAMTypes,myATID |
163 |
> |
integer :: nAtypes,nSCTypes,myATID |
164 |
|
integer :: maxVals |
165 |
|
integer :: alloc_stat |
166 |
|
integer :: current |
175 |
|
|
176 |
|
! check to see if this is the first time into |
177 |
|
if (.not.associated(EAMList%EAMParams)) then |
178 |
< |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
179 |
< |
EAMList%n_eam_types = nEAMtypes |
180 |
< |
allocate(EAMList%EAMParams(nEAMTypes)) |
178 |
> |
call getMatchingElementList(atypes, "is_SuttonChen", .true., nSCtypes, MatchList) |
179 |
> |
SCTypeList%nSCtypes = nSCtypes |
180 |
> |
allocate(SCTypeList%SCTypes(nSCTypes)) |
181 |
|
nAtypes = getSize(atypes) |
182 |
< |
allocate(EAMList%atidToEAMType(nAtypes)) |
182 |
> |
allocate(SCTypeList%atidToSCType(nAtypes)) |
183 |
|
end if |
184 |
|
|
185 |
< |
EAMList%currentAddition = EAMList%currentAddition + 1 |
186 |
< |
current = EAMList%currentAddition |
185 |
> |
SCTypeList%currentSCType = SCTypeList%currentSCType + 1 |
186 |
> |
current = SCTypeList%currentSCType |
187 |
|
|
188 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
189 |
< |
EAMList%atidToEAMType(myATID) = current |
189 |
> |
SCTypeList%atidToSCType(myATID) = current |
190 |
|
|
189 |
– |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
190 |
– |
if (alloc_stat /= 0) then |
191 |
– |
status = -1 |
192 |
– |
return |
193 |
– |
end if |
191 |
|
|
192 |
|
|
193 |
< |
EAMList%EAMParams(current)%eam_atype = c_ident |
194 |
< |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
195 |
< |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
196 |
< |
EAMList%EAMParams(current)%eam_drho = eam_drho |
197 |
< |
EAMList%EAMParams(current)%eam_nr = eam_nr |
198 |
< |
EAMList%EAMParams(current)%eam_dr = eam_dr |
199 |
< |
EAMList%EAMParams(current)%eam_rcut = rcut |
203 |
< |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
204 |
< |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
205 |
< |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
193 |
> |
SCTypeList%SCTypes(current)%atid = c_ident |
194 |
> |
SCTypeList%SCTypes(current)%alpha = alpha |
195 |
> |
SCTypeList%SCTypes(current)%c = c |
196 |
> |
SCTypeList%SCTypes(current)%m = m |
197 |
> |
SCTypeList%SCTypes(current)%n = n |
198 |
> |
SCTypeList%SCTypes(current)%epsilon = epsilon |
199 |
> |
end subroutine newSCtype |
200 |
|
|
201 |
< |
end subroutine newEAMtype |
201 |
> |
|
202 |
> |
subroutine destroySCTypes() |
203 |
|
|
204 |
+ |
|
205 |
+ |
if(allocated(SCTypeList)) deallocate(SCTypeList) |
206 |
|
|
210 |
– |
! kills all eam types entered and sets simulation to uninitalized |
211 |
– |
subroutine destroyEAMtypes() |
212 |
– |
integer :: i |
213 |
– |
type(EAMType), pointer :: tempEAMType=>null() |
207 |
|
|
215 |
– |
do i = 1, EAMList%n_eam_types |
216 |
– |
tempEAMType => eamList%EAMParams(i) |
217 |
– |
call deallocate_EAMType(tempEAMType) |
218 |
– |
end do |
219 |
– |
if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
220 |
– |
eamList%EAMParams => null() |
208 |
|
|
209 |
< |
eamList%n_eam_types = 0 |
223 |
< |
eamList%currentAddition = 0 |
209 |
> |
end subroutine destroySCTypes |
210 |
|
|
225 |
– |
end subroutine destroyEAMtypes |
211 |
|
|
212 |
< |
function getEAMCut(atomID) result(cutValue) |
212 |
> |
|
213 |
> |
function getSCCut(atomID) result(cutValue) |
214 |
|
integer, intent(in) :: atomID |
215 |
|
integer :: eamID |
216 |
|
real(kind=dp) :: cutValue |
217 |
|
|
218 |
|
eamID = EAMList%atidToEAMType(atomID) |
219 |
|
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
220 |
< |
end function getEAMCut |
220 |
> |
end function getSCCut |
221 |
|
|
236 |
– |
subroutine init_EAM_FF(status) |
237 |
– |
integer :: status |
238 |
– |
integer :: i,j |
239 |
– |
real(kind=dp) :: current_rcut_max |
240 |
– |
integer :: alloc_stat |
241 |
– |
integer :: number_r, number_rho |
222 |
|
|
223 |
|
|
224 |
< |
status = 0 |
225 |
< |
if (EAMList%currentAddition == 0) then |
226 |
< |
call handleError("init_EAM_FF","No members in EAMList") |
227 |
< |
status = -1 |
224 |
> |
|
225 |
> |
subroutine createMixingMap() |
226 |
> |
integer :: nSCtypes, i, j |
227 |
> |
real ( kind = dp ) :: e1, e2,m1,m2,alpha1,alpha2,n1,n2 |
228 |
> |
real ( kind = dp ) :: rcut6, tp6, tp12 |
229 |
> |
logical :: isSoftCore1, isSoftCore2, doShift |
230 |
> |
|
231 |
> |
if (SCList%currentSCtype == 0) then |
232 |
> |
call handleError("SuttonChen", "No members in SCMap") |
233 |
|
return |
234 |
|
end if |
235 |
|
|
236 |
+ |
nSCtypes = SCList%nSCtypes |
237 |
|
|
238 |
< |
do i = 1, EAMList%currentAddition |
238 |
> |
if (.not. allocated(MixingMap)) then |
239 |
> |
allocate(MixingMap(nSCtypes, nSCtypes)) |
240 |
> |
endif |
241 |
|
|
242 |
< |
! Build array of r values |
242 |
> |
do i = 1, nSCtypes |
243 |
|
|
244 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nr |
245 |
< |
EAMList%EAMParams(i)%eam_rvals(j) = & |
246 |
< |
real(j-1,kind=dp)* & |
247 |
< |
EAMList%EAMParams(i)%eam_dr |
260 |
< |
end do |
261 |
< |
! Build array of rho values |
262 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
263 |
< |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
264 |
< |
real(j-1,kind=dp)* & |
265 |
< |
EAMList%EAMParams(i)%eam_drho |
266 |
< |
end do |
267 |
< |
! convert from eV to kcal / mol: |
268 |
< |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
244 |
> |
e1 = SCList%SCtypes(i)%epsilon |
245 |
> |
m1 = SCList%SCtypes(i)%m |
246 |
> |
n1 = SCList%SCtypes(i)%n |
247 |
> |
alpha1 = SCList%SCtypes(i)%alpha |
248 |
|
|
249 |
< |
! precompute the pair potential and get it into kcal / mol: |
250 |
< |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
272 |
< |
do j = 2, EAMList%EAMParams(i)%eam_nr |
273 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
274 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
275 |
< |
enddo |
276 |
< |
end do |
249 |
> |
do j = i, nSCtypes |
250 |
> |
|
251 |
|
|
252 |
< |
|
253 |
< |
do i = 1, EAMList%currentAddition |
254 |
< |
number_r = EAMList%EAMParams(i)%eam_nr |
255 |
< |
number_rho = EAMList%EAMParams(i)%eam_nrho |
252 |
> |
e2 = SCList%SCtypes(j)%epsilon |
253 |
> |
m2 = SCList%SCtypes(j)%m |
254 |
> |
n2 = SCList%SCtypes(j)%n |
255 |
> |
alpha2 = SCList%SCtypes(j)%alpha |
256 |
|
|
257 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
258 |
< |
EAMList%EAMParams(i)%eam_rho_r, & |
259 |
< |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
260 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
261 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
262 |
< |
EAMList%EAMParams(i)%eam_Z_r, & |
263 |
< |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
264 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
265 |
< |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
292 |
< |
EAMList%EAMParams(i)%eam_F_rho, & |
293 |
< |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
294 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
295 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
296 |
< |
EAMList%EAMParams(i)%eam_phi_r, & |
297 |
< |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
298 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
257 |
> |
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
258 |
> |
MixingMap(i,j)%m = 0.5_dp*(m1+m2) |
259 |
> |
MixingMap(i,j)%n = 0.5_dp*(n1+n2) |
260 |
> |
MixingMap(i,j)%alpha = 0.5_dp*(alpha1+alpha2) |
261 |
> |
MixingMap(i,j)%rcut = 2.0_dp *MixingMap(i,j)%alpha |
262 |
> |
MixingMap(i,j)%vpair_rcut = MixingMap%epsilon(i,j)* & |
263 |
> |
(MixingMap%alpha(i,j)/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
264 |
> |
|
265 |
> |
enddo |
266 |
|
enddo |
267 |
+ |
|
268 |
+ |
haveMixingMap = .true. |
269 |
+ |
|
270 |
+ |
end subroutine createMixingMap |
271 |
+ |
|
272 |
|
|
301 |
– |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
302 |
– |
!! find the smallest rcut for any eam atype |
303 |
– |
! do i = 2, EAMList%currentAddition |
304 |
– |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
305 |
– |
! end do |
306 |
– |
|
307 |
– |
! EAM_rcut = current_rcut_max |
308 |
– |
! EAM_rcut_orig = current_rcut_max |
309 |
– |
! do i = 1, EAMList%currentAddition |
310 |
– |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
311 |
– |
! end do |
312 |
– |
!! Allocate arrays for force calculation |
313 |
– |
|
314 |
– |
call allocateEAM(alloc_stat) |
315 |
– |
if (alloc_stat /= 0 ) then |
316 |
– |
write(*,*) "allocateEAM failed" |
317 |
– |
status = -1 |
318 |
– |
return |
319 |
– |
endif |
320 |
– |
|
321 |
– |
end subroutine init_EAM_FF |
322 |
– |
|
273 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
274 |
|
!! and then creates the array to the required size |
275 |
< |
subroutine allocateEAM(status) |
275 |
> |
subroutine allocateSC(status) |
276 |
|
integer, intent(out) :: status |
277 |
|
|
278 |
|
#ifdef IS_MPI |
288 |
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
289 |
|
#endif |
290 |
|
|
291 |
+ |
|
292 |
+ |
|
293 |
|
if (allocated(frho)) deallocate(frho) |
294 |
|
allocate(frho(nlocal),stat=alloc_stat) |
295 |
< |
if (alloc_stat /= 0) then |
295 |
> |
if (alloc_stat /= 0) then |
296 |
|
status = -1 |
297 |
|
return |
298 |
|
end if |
299 |
+ |
|
300 |
|
if (allocated(rho)) deallocate(rho) |
301 |
|
allocate(rho(nlocal),stat=alloc_stat) |
302 |
|
if (alloc_stat /= 0) then |
383 |
|
|
384 |
|
#endif |
385 |
|
|
386 |
< |
end subroutine allocateEAM |
386 |
> |
end subroutine allocateSC |
387 |
|
|
388 |
|
!! C sets rcut to be the largest cutoff of any atype |
389 |
|
!! present in this simulation. Doesn't include all atypes |
390 |
|
!! sim knows about, just those in the simulation. |
391 |
< |
subroutine setCutoffEAM(rcut, status) |
391 |
> |
subroutine setCutoffSC(rcut, status) |
392 |
|
real(kind=dp) :: rcut |
393 |
|
integer :: status |
394 |
|
status = 0 |
395 |
|
|
396 |
< |
EAM_rcut = rcut |
396 |
> |
SC_rcut = rcut |
397 |
|
|
398 |
< |
end subroutine setCutoffEAM |
398 |
> |
end subroutine setCutoffSC |
399 |
|
|
400 |
|
|
401 |
|
|
416 |
|
dfrhodrho_col = 0.0_dp |
417 |
|
#endif |
418 |
|
end subroutine clean_EAM |
466 |
– |
|
467 |
– |
|
468 |
– |
|
469 |
– |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
470 |
– |
integer, intent(in) :: eam_n_rho |
471 |
– |
integer, intent(in) :: eam_n_r |
472 |
– |
type (EAMType) :: thisEAMType |
473 |
– |
integer, optional :: stat |
474 |
– |
integer :: alloc_stat |
475 |
– |
|
476 |
– |
|
477 |
– |
|
478 |
– |
if (present(stat)) stat = 0 |
479 |
– |
|
480 |
– |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
481 |
– |
if (alloc_stat /= 0 ) then |
482 |
– |
if (present(stat)) stat = -1 |
483 |
– |
return |
484 |
– |
end if |
485 |
– |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
486 |
– |
if (alloc_stat /= 0 ) then |
487 |
– |
if (present(stat)) stat = -1 |
488 |
– |
return |
489 |
– |
end if |
490 |
– |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
491 |
– |
if (alloc_stat /= 0 ) then |
492 |
– |
if (present(stat)) stat = -1 |
493 |
– |
return |
494 |
– |
end if |
495 |
– |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
496 |
– |
if (alloc_stat /= 0 ) then |
497 |
– |
if (present(stat)) stat = -1 |
498 |
– |
return |
499 |
– |
end if |
500 |
– |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
501 |
– |
if (alloc_stat /= 0 ) then |
502 |
– |
if (present(stat)) stat = -1 |
503 |
– |
return |
504 |
– |
end if |
505 |
– |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
506 |
– |
if (alloc_stat /= 0 ) then |
507 |
– |
if (present(stat)) stat = -1 |
508 |
– |
return |
509 |
– |
end if |
510 |
– |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
511 |
– |
if (alloc_stat /= 0 ) then |
512 |
– |
if (present(stat)) stat = -1 |
513 |
– |
return |
514 |
– |
end if |
515 |
– |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
516 |
– |
if (alloc_stat /= 0 ) then |
517 |
– |
if (present(stat)) stat = -1 |
518 |
– |
return |
519 |
– |
end if |
520 |
– |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
521 |
– |
if (alloc_stat /= 0 ) then |
522 |
– |
if (present(stat)) stat = -1 |
523 |
– |
return |
524 |
– |
end if |
525 |
– |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
526 |
– |
if (alloc_stat /= 0 ) then |
527 |
– |
if (present(stat)) stat = -1 |
528 |
– |
return |
529 |
– |
end if |
419 |
|
|
420 |
|
|
532 |
– |
end subroutine allocate_EAMType |
421 |
|
|
534 |
– |
|
535 |
– |
subroutine deallocate_EAMType(thisEAMType) |
536 |
– |
type (EAMtype), pointer :: thisEAMType |
537 |
– |
|
538 |
– |
! free Arrays in reverse order of allocation... |
539 |
– |
if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp) |
540 |
– |
if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp) |
541 |
– |
if(associated(thisEAMType%eam_Z_r_pp)) deallocate(thisEAMType%eam_Z_r_pp) |
542 |
– |
if(associated(thisEAMType%eam_F_rho_pp)) deallocate(thisEAMType%eam_F_rho_pp) |
543 |
– |
if(associated(thisEAMType%eam_phi_r)) deallocate(thisEAMType%eam_phi_r) |
544 |
– |
if(associated(thisEAMType%eam_rho_r)) deallocate(thisEAMType%eam_rho_r) |
545 |
– |
if(associated(thisEAMType%eam_Z_r)) deallocate(thisEAMType%eam_Z_r) |
546 |
– |
if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho) |
547 |
– |
if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals) |
548 |
– |
if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals) |
549 |
– |
|
550 |
– |
end subroutine deallocate_EAMType |
551 |
– |
|
422 |
|
!! Calculates rho_r |
423 |
< |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
423 |
> |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq) |
424 |
|
integer :: atom1,atom2 |
425 |
|
real(kind = dp), dimension(3) :: d |
426 |
|
real(kind = dp), intent(inout) :: r |
452 |
|
Atid2 = Atid(Atom2) |
453 |
|
#endif |
454 |
|
|
455 |
< |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
456 |
< |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
455 |
> |
Myid_atom1 = SCTypeList%atidtoSCtype(Atid1) |
456 |
> |
Myid_atom2 = SCTypeList%atidtoSCtype(Atid2) |
457 |
|
|
588 |
– |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
458 |
|
|
459 |
|
|
460 |
+ |
rho_i_at_j = (MixingMap(Myid_atom1,Myid_atom2)%alpha/r)& |
461 |
+ |
**MixingMap(Myid_atom1,Myid_atom2)%m |
462 |
+ |
rho_j_at_i = rho_i_at_j |
463 |
|
|
592 |
– |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
593 |
– |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
594 |
– |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
595 |
– |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
596 |
– |
r, rho_i_at_j,drho,d2rho) |
597 |
– |
|
598 |
– |
|
599 |
– |
|
464 |
|
#ifdef IS_MPI |
465 |
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
602 |
– |
#else |
603 |
– |
rho(atom2) = rho(atom2) + rho_i_at_j |
604 |
– |
#endif |
605 |
– |
! write(*,*) atom1,atom2,r,rho_i_at_j |
606 |
– |
endif |
607 |
– |
|
608 |
– |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
609 |
– |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
610 |
– |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
611 |
– |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
612 |
– |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
613 |
– |
r, rho_j_at_i,drho,d2rho) |
614 |
– |
|
615 |
– |
|
616 |
– |
|
617 |
– |
|
618 |
– |
#ifdef IS_MPI |
466 |
|
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
467 |
|
#else |
468 |
+ |
rho(atom2) = rho(atom2) + rho_i_at_j |
469 |
|
rho(atom1) = rho(atom1) + rho_j_at_i |
470 |
|
#endif |
623 |
– |
endif |
471 |
|
|
472 |
|
|
473 |
|
|
474 |
+ |
end subroutine calc_sc_prepair_rho |
475 |
|
|
476 |
|
|
477 |
< |
|
630 |
< |
end subroutine calc_eam_prepair_rho |
631 |
< |
|
632 |
< |
|
633 |
< |
|
634 |
< |
|
635 |
< |
!! Calculate the functional F(rho) for all local atoms |
477 |
> |
!! Calculate the functional F(rho) for all local atoms |
478 |
|
subroutine calc_eam_preforce_Frho(nlocal,pot) |
479 |
|
integer :: nlocal |
480 |
|
real(kind=dp) :: pot |
498 |
|
if (eam_err /= 0 ) then |
499 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
500 |
|
call handleError(RoutineName,errMesg) |
501 |
+ |
|
502 |
|
endif |
503 |
|
|
504 |
|
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
506 |
|
|
507 |
|
|
508 |
|
|
509 |
< |
!! Calculate F(rho) and derivative |
509 |
> |
!! Calculate F(rho) and derivative |
510 |
|
do atom = 1, nlocal |
511 |
< |
atid1 = atid(atom) |
512 |
< |
me = eamList%atidToEAMtype(atid1) |
513 |
< |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
514 |
< |
! Check to see that the density is not greater than the larges rho we have calculated |
515 |
< |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
673 |
< |
call eam_splint(n_rho_points, & |
674 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
675 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
676 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
677 |
< |
rho(atom), & ! Actual Rho |
678 |
< |
u, u1, u2) |
679 |
< |
else |
680 |
< |
! Calculate F(rho with the largest available rho value |
681 |
< |
call eam_splint(n_rho_points, & |
682 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
683 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
684 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
685 |
< |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
686 |
< |
u,u1,u2) |
687 |
< |
end if |
688 |
< |
|
689 |
< |
|
690 |
< |
frho(atom) = u |
691 |
< |
dfrhodrho(atom) = u1 |
692 |
< |
d2frhodrhodrho(atom) = u2 |
511 |
> |
Myid = ScTypeList%atidtoSctype(Atid(atom)) |
512 |
> |
frho(atom) = -MixingMap(Myid,Myid)%c * MixingMap(Myid,Myid)%epsilon & |
513 |
> |
* sqrt(rho(i)) |
514 |
> |
dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
515 |
> |
d2frhodrhodrho(atom) = -0.5_dp*dfrhodrho(atom)/rho(atom) |
516 |
|
pot = pot + u |
694 |
– |
|
517 |
|
enddo |
518 |
|
|
519 |
< |
|
698 |
< |
|
699 |
< |
#ifdef IS_MPI |
519 |
> |
#ifdef IS_MPI |
520 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
521 |
|
call gather(frho,frho_row,plan_atom_row, eam_err) |
522 |
|
if (eam_err /= 0) then |
535 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
536 |
|
endif |
537 |
|
|
718 |
– |
|
719 |
– |
|
720 |
– |
|
721 |
– |
|
538 |
|
if (nmflag) then |
539 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
540 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
541 |
|
endif |
542 |
|
#endif |
543 |
< |
|
544 |
< |
|
543 |
> |
|
544 |
> |
|
545 |
|
end subroutine calc_eam_preforce_Frho |
546 |
|
|
547 |
|
|
548 |
< |
|
733 |
< |
|
734 |
< |
!! Does EAM pairwise Force calculation. |
548 |
> |
!! Does Sutton-Chen pairwise Force calculation. |
549 |
|
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
550 |
|
pot, f, do_pot) |
551 |
|
!Arguments |
749 |
|
|
750 |
|
endif |
751 |
|
end subroutine do_eam_pair |
938 |
– |
|
939 |
– |
|
940 |
– |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
941 |
– |
|
942 |
– |
integer :: atype, nx, j |
943 |
– |
real( kind = DP ), dimension(:) :: xa |
944 |
– |
real( kind = DP ), dimension(:) :: ya |
945 |
– |
real( kind = DP ), dimension(:) :: yppa |
946 |
– |
real( kind = DP ) :: x, y |
947 |
– |
real( kind = DP ) :: dy, d2y |
948 |
– |
real( kind = DP ) :: del, h, a, b, c, d |
949 |
– |
integer :: pp_arraySize |
950 |
– |
|
951 |
– |
|
952 |
– |
! this spline code assumes that the x points are equally spaced |
953 |
– |
! do not attempt to use this code if they are not. |
954 |
– |
|
955 |
– |
|
956 |
– |
! find the closest point with a value below our own: |
957 |
– |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
958 |
– |
|
959 |
– |
! check to make sure we're inside the spline range: |
960 |
– |
if ((j.gt.nx).or.(j.lt.1)) then |
961 |
– |
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
962 |
– |
call handleError(routineName,errMSG) |
963 |
– |
endif |
964 |
– |
! check to make sure we haven't screwed up the calculation of j: |
965 |
– |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
966 |
– |
if (j.ne.nx) then |
967 |
– |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
968 |
– |
call handleError(routineName,errMSG) |
969 |
– |
endif |
970 |
– |
endif |
971 |
– |
|
972 |
– |
del = xa(j+1) - x |
973 |
– |
h = xa(j+1) - xa(j) |
974 |
– |
|
975 |
– |
a = del / h |
976 |
– |
b = 1.0E0_DP - a |
977 |
– |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
978 |
– |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
979 |
– |
|
980 |
– |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
981 |
– |
|
982 |
– |
dy = (ya(j+1)-ya(j))/h & |
983 |
– |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
984 |
– |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
985 |
– |
|
986 |
– |
|
987 |
– |
d2y = a*yppa(j) + b*yppa(j+1) |
988 |
– |
|
989 |
– |
|
990 |
– |
end subroutine eam_splint |
991 |
– |
|
752 |
|
|
993 |
– |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
753 |
|
|
754 |
|
|
755 |
< |
! yp1 and ypn are the first derivatives of y at the two endpoints |
997 |
< |
! if boundary is 'L' the lower derivative is used |
998 |
< |
! if boundary is 'U' the upper derivative is used |
999 |
< |
! if boundary is 'B' then both derivatives are used |
1000 |
< |
! if boundary is anything else, then both derivatives are assumed to be 0 |
1001 |
< |
|
1002 |
< |
integer :: nx, i, k, max_array_size |
1003 |
< |
|
1004 |
< |
real( kind = DP ), dimension(:) :: xa |
1005 |
< |
real( kind = DP ), dimension(:) :: ya |
1006 |
< |
real( kind = DP ), dimension(:) :: yppa |
1007 |
< |
real( kind = DP ), dimension(size(xa)) :: u |
1008 |
< |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
1009 |
< |
character(len=*) :: boundary |
1010 |
< |
|
1011 |
< |
! make sure the sizes match |
1012 |
< |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
1013 |
< |
call handleWarning("EAM_SPLINE","Array size mismatch") |
1014 |
< |
end if |
1015 |
< |
|
1016 |
< |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
1017 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
1018 |
< |
yppa(1) = -0.5E0_DP |
1019 |
< |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
1020 |
< |
ya(1))/(xa(2)-xa(1))-yp1) |
1021 |
< |
else |
1022 |
< |
yppa(1) = 0.0E0_DP |
1023 |
< |
u(1) = 0.0E0_DP |
1024 |
< |
endif |
1025 |
< |
|
1026 |
< |
do i = 2, nx - 1 |
1027 |
< |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
1028 |
< |
p = sig * yppa(i-1) + 2.0E0_DP |
1029 |
< |
yppa(i) = (sig - 1.0E0_DP) / p |
1030 |
< |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
1031 |
< |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
1032 |
< |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
1033 |
< |
enddo |
1034 |
< |
|
1035 |
< |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
1036 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
1037 |
< |
qn = 0.5E0_DP |
1038 |
< |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
1039 |
< |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
1040 |
< |
else |
1041 |
< |
qn = 0.0E0_DP |
1042 |
< |
un = 0.0E0_DP |
1043 |
< |
endif |
1044 |
< |
|
1045 |
< |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
1046 |
< |
|
1047 |
< |
do k = nx-1, 1, -1 |
1048 |
< |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
1049 |
< |
enddo |
1050 |
< |
|
1051 |
< |
end subroutine eam_spline |
1052 |
< |
|
1053 |
< |
end module eam |
755 |
> |
end module suttonchen |