15 |
|
logical, save :: EAM_FF_initialized = .false. |
16 |
|
integer, save :: EAM_Mixing_Policy |
17 |
|
real(kind = dp), save :: EAM_rcut |
18 |
< |
real(kind = dp), save :: EAM_rcut_orig |
18 |
> |
logical, save :: haveRcut = .false. |
19 |
|
|
20 |
|
character(len = statusMsgSize) :: errMesg |
21 |
|
integer :: eam_err |
60 |
|
|
61 |
|
!! Arrays for MPI storage |
62 |
|
#ifdef IS_MPI |
63 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
64 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
65 |
< |
real( kind = dp), dimension(:), allocatable :: frho_row |
66 |
< |
real( kind = dp), dimension(:), allocatable :: frho_col |
67 |
< |
real( kind = dp), dimension(:), allocatable :: rho_row |
68 |
< |
real( kind = dp), dimension(:), allocatable :: rho_col |
69 |
< |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col |
70 |
< |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row |
63 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
64 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
65 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho_row |
66 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho_col |
67 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_row |
68 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_col |
69 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
70 |
> |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
71 |
> |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
72 |
|
#endif |
73 |
|
|
74 |
|
type, private :: EAMTypeList |
79 |
|
end type EAMTypeList |
80 |
|
|
81 |
|
|
82 |
< |
type (eamTypeList) :: EAMList |
82 |
> |
type (eamTypeList), save :: EAMList |
83 |
|
|
84 |
|
!! standard eam stuff |
85 |
|
|
90 |
|
public :: newEAMtype |
91 |
|
public :: calc_eam_prepair_rho |
92 |
|
public :: calc_eam_preforce_Frho |
93 |
< |
|
93 |
> |
public :: clean_EAM |
94 |
|
|
95 |
|
contains |
96 |
|
|
115 |
|
integer :: alloc_stat |
116 |
|
integer :: current |
117 |
|
integer,pointer :: Matchlist(:) => null() |
118 |
< |
type (EAMtype), pointer :: makeEamtype => null() |
118 |
> |
|
119 |
|
status = 0 |
120 |
|
|
121 |
+ |
|
122 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
123 |
|
!! Also assume that every member of atypes is a EAM model. |
124 |
|
|
134 |
|
current = EAMList%currentAddition |
135 |
|
|
136 |
|
|
137 |
< |
call allocate_EAMType(eam_nrho,eam_nr,makeEamtype,stat=alloc_stat) |
137 |
> |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
138 |
|
if (alloc_stat /= 0) then |
139 |
|
status = -1 |
140 |
|
return |
141 |
|
end if |
140 |
– |
makeEamtype => EAMList%EAMParams(current) |
142 |
|
|
143 |
|
! this is a possible bug, we assume a correspondence between the vector atypes and |
144 |
|
! EAMAtypes |
148 |
|
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
149 |
|
EAMList%EAMParams(current)%eam_drho = eam_drho |
150 |
|
EAMList%EAMParams(current)%eam_nr = eam_nr |
151 |
+ |
EAMList%EAMParams(current)%eam_dr = eam_dr |
152 |
|
EAMList%EAMParams(current)%eam_rcut = rcut |
153 |
|
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
154 |
|
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
166 |
|
integer :: number_r, number_rho |
167 |
|
|
168 |
|
|
169 |
+ |
status = 0 |
170 |
+ |
if (EAMList%currentAddition == 0) then |
171 |
+ |
call handleError("init_EAM_FF","No members in EAMList") |
172 |
+ |
status = -1 |
173 |
+ |
return |
174 |
+ |
end if |
175 |
|
|
176 |
+ |
|
177 |
|
do i = 1, EAMList%currentAddition |
169 |
– |
|
170 |
– |
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
171 |
– |
real(EAMList%EAMParams(i)%eam_nr,kind=dp)* & |
172 |
– |
EAMList%EAMParams(i)%eam_dr |
178 |
|
|
179 |
< |
EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = & |
175 |
< |
real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* & |
176 |
< |
EAMList%EAMParams(i)%eam_drho |
179 |
> |
! Build array of r values |
180 |
|
|
181 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nr |
182 |
+ |
EAMList%EAMParams(i)%eam_rvals(j) = & |
183 |
+ |
real(j-1,kind=dp)* & |
184 |
+ |
EAMList%EAMParams(i)%eam_dr |
185 |
+ |
end do |
186 |
+ |
! Build array of rho values |
187 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
188 |
+ |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
189 |
+ |
real(j-1,kind=dp)* & |
190 |
+ |
EAMList%EAMParams(i)%eam_drho |
191 |
+ |
end do |
192 |
|
! convert from eV to kcal / mol: |
193 |
|
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
194 |
|
|
195 |
|
! precompute the pair potential and get it into kcal / mol: |
196 |
< |
EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP |
196 |
> |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
197 |
|
do j = 2, EAMList%EAMParams(i)%eam_nr |
198 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
199 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
200 |
|
enddo |
201 |
|
end do |
202 |
+ |
|
203 |
|
|
204 |
|
do i = 1, EAMList%currentAddition |
205 |
|
number_r = EAMList%EAMParams(i)%eam_nr |
222 |
|
EAMList%EAMParams(i)%eam_phi_r_pp, & |
223 |
|
0.0E0_DP, 0.0E0_DP, 'N') |
224 |
|
enddo |
225 |
< |
|
226 |
< |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
225 |
> |
|
226 |
> |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
227 |
|
!! find the smallest rcut for any eam atype |
228 |
< |
do i = 2, EAMList%currentAddition |
229 |
< |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
230 |
< |
end do |
228 |
> |
! do i = 2, EAMList%currentAddition |
229 |
> |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
230 |
> |
! end do |
231 |
|
|
232 |
< |
EAM_rcut = current_rcut_max |
233 |
< |
EAM_rcut_orig = current_rcut_max |
232 |
> |
! EAM_rcut = current_rcut_max |
233 |
> |
! EAM_rcut_orig = current_rcut_max |
234 |
|
! do i = 1, EAMList%currentAddition |
235 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
236 |
|
! end do |
222 |
– |
|
223 |
– |
|
237 |
|
!! Allocate arrays for force calculation |
238 |
< |
call allocateEAM(alloc_stat) |
239 |
< |
if (alloc_stat /= 0 ) then |
240 |
< |
status = -1 |
241 |
< |
return |
242 |
< |
endif |
243 |
< |
|
238 |
> |
|
239 |
> |
call allocateEAM(alloc_stat) |
240 |
> |
if (alloc_stat /= 0 ) then |
241 |
> |
write(*,*) "allocateEAM failed" |
242 |
> |
status = -1 |
243 |
> |
return |
244 |
> |
endif |
245 |
> |
|
246 |
|
end subroutine init_EAM_FF |
247 |
|
|
248 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
250 |
|
subroutine allocateEAM(status) |
251 |
|
integer, intent(out) :: status |
252 |
|
|
238 |
– |
integer :: nlocal |
253 |
|
#ifdef IS_MPI |
254 |
|
integer :: nrow |
255 |
|
integer :: ncol |
257 |
|
integer :: alloc_stat |
258 |
|
|
259 |
|
|
260 |
< |
nlocal = getNlocal() |
247 |
< |
|
260 |
> |
status = 0 |
261 |
|
#ifdef IS_MPI |
262 |
|
nrow = getNrow(plan_row) |
263 |
|
ncol = getNcol(plan_col) |
292 |
|
|
293 |
|
#ifdef IS_MPI |
294 |
|
|
295 |
+ |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
296 |
+ |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
297 |
+ |
if (alloc_stat /= 0) then |
298 |
+ |
status = -1 |
299 |
+ |
return |
300 |
+ |
end if |
301 |
+ |
|
302 |
+ |
|
303 |
|
if (allocated(frho_row)) deallocate(frho_row) |
304 |
|
allocate(frho_row(nrow),stat=alloc_stat) |
305 |
|
if (alloc_stat /= 0) then |
357 |
|
|
358 |
|
end subroutine allocateEAM |
359 |
|
|
360 |
+ |
!! C sets rcut to be the largest cutoff of any atype |
361 |
+ |
!! present in this simulation. Doesn't include all atypes |
362 |
+ |
!! sim knows about, just those in the simulation. |
363 |
|
subroutine setCutoffEAM(rcut, status) |
364 |
|
real(kind=dp) :: rcut |
365 |
|
integer :: status |
366 |
+ |
status = 0 |
367 |
|
|
368 |
< |
if (rcut < EAM_rcut) then |
344 |
< |
EAM_rcut = rcut |
345 |
< |
endif |
368 |
> |
EAM_rcut = rcut |
369 |
|
|
347 |
– |
|
370 |
|
end subroutine setCutoffEAM |
371 |
|
|
372 |
|
|
373 |
|
|
374 |
|
subroutine clean_EAM() |
375 |
< |
|
376 |
< |
! clean non-IS_MPI first |
375 |
> |
|
376 |
> |
! clean non-IS_MPI first |
377 |
|
frho = 0.0_dp |
378 |
|
rho = 0.0_dp |
379 |
|
dfrhodrho = 0.0_dp |
383 |
|
frho_col = 0.0_dp |
384 |
|
rho_row = 0.0_dp |
385 |
|
rho_col = 0.0_dp |
386 |
+ |
rho_tmp = 0.0_dp |
387 |
|
dfrhodrho_row = 0.0_dp |
388 |
|
dfrhodrho_col = 0.0_dp |
389 |
|
#endif |
394 |
|
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
395 |
|
integer, intent(in) :: eam_n_rho |
396 |
|
integer, intent(in) :: eam_n_r |
397 |
< |
type (EAMType), pointer :: thisEAMType |
397 |
> |
type (EAMType) :: thisEAMType |
398 |
|
integer, optional :: stat |
399 |
|
integer :: alloc_stat |
400 |
|
|
493 |
|
integer :: myid_atom2 |
494 |
|
|
495 |
|
! check to see if we need to be cleaned at the start of a force loop |
496 |
< |
if (cleanme) call clean_EAM |
474 |
< |
cleanme = .false. |
475 |
< |
|
496 |
> |
|
497 |
|
|
498 |
+ |
|
499 |
+ |
|
500 |
|
#ifdef IS_MPI |
501 |
|
myid_atom1 = atid_Row(atom1) |
502 |
|
myid_atom2 = atid_Col(atom2) |
506 |
|
#endif |
507 |
|
|
508 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
486 |
– |
|
509 |
|
|
510 |
|
|
511 |
+ |
|
512 |
|
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
513 |
|
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
514 |
|
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
522 |
|
#else |
523 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
524 |
|
#endif |
525 |
+ |
! write(*,*) atom1,atom2,r,rho_i_at_j |
526 |
|
endif |
527 |
|
|
528 |
|
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
532 |
|
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
533 |
|
r, rho_j_at_i,drho,d2rho) |
534 |
|
|
535 |
< |
|
535 |
> |
|
536 |
|
|
537 |
|
|
538 |
|
#ifdef IS_MPI |
542 |
|
#endif |
543 |
|
endif |
544 |
|
|
545 |
+ |
|
546 |
+ |
|
547 |
+ |
|
548 |
+ |
|
549 |
+ |
|
550 |
|
end subroutine calc_eam_prepair_rho |
551 |
|
|
552 |
|
|
562 |
|
integer :: atype1 |
563 |
|
integer :: me |
564 |
|
integer :: n_rho_points |
565 |
< |
! reset clean forces to be true at top of calc rho. |
565 |
> |
|
566 |
> |
|
567 |
|
cleanme = .true. |
568 |
< |
|
539 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
568 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
569 |
|
#ifdef IS_MPI |
570 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
571 |
|
if (eam_err /= 0 ) then |
572 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
573 |
|
call handleError(RoutineName,errMesg) |
574 |
|
endif |
575 |
< |
call scatter(rho_col,rho,plan_col,eam_err) |
575 |
> |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
576 |
|
if (eam_err /= 0 ) then |
577 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
578 |
|
call handleError(RoutineName,errMesg) |
579 |
|
endif |
580 |
+ |
|
581 |
+ |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
582 |
|
#endif |
583 |
|
|
584 |
|
|
585 |
+ |
|
586 |
|
!! Calculate F(rho) and derivative |
587 |
|
do atom = 1, nlocal |
588 |
|
me = atid(atom) |
606 |
|
end if |
607 |
|
|
608 |
|
|
609 |
< |
frho(i) = u |
610 |
< |
dfrhodrho(i) = u1 |
611 |
< |
d2frhodrhodrho(i) = u2 |
609 |
> |
frho(atom) = u |
610 |
> |
dfrhodrho(atom) = u1 |
611 |
> |
d2frhodrhodrho(atom) = u2 |
612 |
|
pot = pot + u |
613 |
+ |
|
614 |
|
enddo |
615 |
|
|
616 |
+ |
|
617 |
|
|
584 |
– |
|
618 |
|
#ifdef IS_MPI |
619 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
620 |
|
call gather(frho,frho_row,plan_row, eam_err) |
644 |
|
endif |
645 |
|
#endif |
646 |
|
|
647 |
+ |
|
648 |
|
end subroutine calc_eam_preforce_Frho |
649 |
|
|
650 |
|
|
656 |
|
integer, intent(in) :: atom1, atom2 |
657 |
|
real( kind = dp ), intent(in) :: rij, r2 |
658 |
|
real( kind = dp ) :: pot |
659 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
659 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
660 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
661 |
|
logical, intent(in) :: do_pot, do_stress |
662 |
|
|
677 |
|
integer :: mytype_atom1 |
678 |
|
integer :: mytype_atom2 |
679 |
|
|
646 |
– |
|
680 |
|
!Local Variables |
681 |
|
|
682 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
683 |
|
|
650 |
– |
|
684 |
|
phab = 0.0E0_DP |
685 |
|
dvpdr = 0.0E0_DP |
686 |
|
d2vpdrdr = 0.0E0_DP |
687 |
< |
|
655 |
< |
|
687 |
> |
|
688 |
|
if (rij .lt. EAM_rcut) then |
689 |
|
#ifdef IS_MPI |
690 |
|
!!!!! FIX ME |
771 |
|
#ifdef IS_MPI |
772 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
773 |
|
+ dvpdr |
774 |
< |
|
774 |
> |
|
775 |
|
#else |
776 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
777 |
|
+ dvpdr |
778 |
< |
|
778 |
> |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
779 |
|
#endif |
780 |
|
|
781 |
|
fx = dudr * drdx |
797 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
798 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
799 |
|
#else |
800 |
< |
if(do_pot) pot = pot + phab |
801 |
< |
|
800 |
> |
|
801 |
> |
if(do_pot) then |
802 |
> |
pot = pot + phab |
803 |
> |
end if |
804 |
> |
|
805 |
|
f(1,atom1) = f(1,atom1) + fx |
806 |
|
f(2,atom1) = f(2,atom1) + fy |
807 |
|
f(3,atom1) = f(3,atom1) + fz |
849 |
|
#endif |
850 |
|
|
851 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
817 |
– |
|
852 |
|
|
819 |
– |
|
820 |
– |
|
853 |
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
854 |
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
855 |
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |