4 |
|
use force_globals |
5 |
|
use status |
6 |
|
use atype_module |
7 |
< |
#ifdef MPI |
7 |
> |
use Vector_class |
8 |
> |
#ifdef IS_MPI |
9 |
|
use mpiSimulation |
10 |
|
#endif |
11 |
|
implicit none |
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 |
19 |
|
|
20 |
+ |
character(len = statusMsgSize) :: errMesg |
21 |
+ |
integer :: eam_err |
22 |
+ |
|
23 |
|
character(len = 200) :: errMsg |
24 |
|
character(len=*), parameter :: RoutineName = "EAM MODULE" |
25 |
+ |
!! Logical that determines if eam arrays should be zeroed |
26 |
|
logical :: cleanme = .true. |
27 |
+ |
logical :: nmflag = .false. |
28 |
|
|
22 |
– |
|
29 |
|
|
30 |
|
type, private :: EAMtype |
31 |
|
integer :: eam_atype |
55 |
|
real( kind = dp), dimension(:), allocatable :: rho |
56 |
|
|
57 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
58 |
< |
! real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
58 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
59 |
|
|
60 |
|
|
61 |
|
!! Arrays for MPI storage |
62 |
< |
#ifdef MPI |
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 |
< |
|
69 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col |
70 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row |
71 |
|
#endif |
72 |
|
|
73 |
|
type, private :: EAMTypeList |
85 |
|
|
86 |
|
public :: init_EAM_FF |
87 |
|
! public :: EAM_new_rcut |
88 |
< |
! public :: do_EAM_pair |
88 |
> |
public :: do_eam_pair |
89 |
|
public :: newEAMtype |
90 |
< |
|
90 |
> |
public :: calc_eam_prepair_rho |
91 |
> |
public :: calc_eam_preforce_Frho |
92 |
|
|
93 |
|
|
94 |
|
contains |
114 |
|
integer :: alloc_stat |
115 |
|
integer :: current |
116 |
|
integer,pointer :: Matchlist(:) => null() |
117 |
+ |
type (EAMtype), pointer :: makeEamtype => null() |
118 |
|
status = 0 |
119 |
|
|
120 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
132 |
|
current = EAMList%currentAddition |
133 |
|
|
134 |
|
|
135 |
< |
!call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
135 |
> |
call allocate_EAMType(eam_nrho,eam_nr,makeEamtype,stat=alloc_stat) |
136 |
|
if (alloc_stat /= 0) then |
137 |
|
status = -1 |
138 |
|
return |
139 |
|
end if |
140 |
+ |
makeEamtype => EAMList%EAMParams(current) |
141 |
|
|
132 |
– |
|
142 |
|
! this is a possible bug, we assume a correspondence between the vector atypes and |
143 |
|
! EAMAtypes |
144 |
|
|
163 |
|
integer :: alloc_stat |
164 |
|
integer :: number_r, number_rho |
165 |
|
|
166 |
+ |
|
167 |
+ |
|
168 |
|
do i = 1, EAMList%currentAddition |
169 |
|
|
170 |
|
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
209 |
|
enddo |
210 |
|
|
211 |
|
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
212 |
< |
!! find the smallest rcut |
212 |
> |
!! find the smallest rcut for any eam atype |
213 |
|
do i = 2, EAMList%currentAddition |
214 |
|
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
215 |
|
end do |
216 |
|
|
217 |
|
EAM_rcut = current_rcut_max |
218 |
+ |
EAM_rcut_orig = current_rcut_max |
219 |
|
! do i = 1, EAMList%currentAddition |
220 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
221 |
|
! end do |
236 |
|
integer, intent(out) :: status |
237 |
|
|
238 |
|
integer :: nlocal |
239 |
< |
#ifdef MPI |
239 |
> |
#ifdef IS_MPI |
240 |
|
integer :: nrow |
241 |
|
integer :: ncol |
242 |
|
#endif |
245 |
|
|
246 |
|
nlocal = getNlocal() |
247 |
|
|
248 |
< |
#ifdef MPI |
248 |
> |
#ifdef IS_MPI |
249 |
|
nrow = getNrow(plan_row) |
250 |
|
ncol = getNcol(plan_col) |
251 |
|
#endif |
262 |
|
status = -1 |
263 |
|
return |
264 |
|
end if |
265 |
+ |
|
266 |
|
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
267 |
|
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
268 |
|
if (alloc_stat /= 0) then |
269 |
|
status = -1 |
270 |
|
return |
271 |
|
end if |
272 |
+ |
|
273 |
+ |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
274 |
+ |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
275 |
+ |
if (alloc_stat /= 0) then |
276 |
+ |
status = -1 |
277 |
+ |
return |
278 |
+ |
end if |
279 |
|
|
280 |
< |
#ifdef MPI |
280 |
> |
#ifdef IS_MPI |
281 |
|
|
282 |
|
if (allocated(frho_row)) deallocate(frho_row) |
283 |
|
allocate(frho_row(nrow),stat=alloc_stat) |
297 |
|
status = -1 |
298 |
|
return |
299 |
|
end if |
300 |
+ |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
301 |
+ |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
302 |
+ |
if (alloc_stat /= 0) then |
303 |
+ |
status = -1 |
304 |
+ |
return |
305 |
+ |
end if |
306 |
|
|
307 |
+ |
|
308 |
|
! Now do column arrays |
309 |
|
|
310 |
|
if (allocated(frho_col)) deallocate(frho_col) |
325 |
|
status = -1 |
326 |
|
return |
327 |
|
end if |
328 |
< |
|
328 |
> |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
329 |
> |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
330 |
> |
if (alloc_stat /= 0) then |
331 |
> |
status = -1 |
332 |
> |
return |
333 |
> |
end if |
334 |
> |
|
335 |
|
#endif |
336 |
|
|
337 |
|
end subroutine allocateEAM |
339 |
|
|
340 |
|
subroutine clean_EAM() |
341 |
|
|
342 |
< |
! clean non-MPI first |
342 |
> |
! clean non-IS_MPI first |
343 |
|
frho = 0.0_dp |
344 |
|
rho = 0.0_dp |
345 |
|
dfrhodrho = 0.0_dp |
346 |
|
! clean MPI if needed |
347 |
< |
#ifdef MPI |
347 |
> |
#ifdef IS_MPI |
348 |
|
frho_row = 0.0_dp |
349 |
|
frho_col = 0.0_dp |
350 |
|
rho_row = 0.0_dp |
454 |
|
real( kind = dp) :: drho,d2rho |
455 |
|
integer :: eam_err |
456 |
|
|
457 |
+ |
integer :: myid_atom1 |
458 |
+ |
integer :: myid_atom2 |
459 |
+ |
|
460 |
+ |
! check to see if we need to be cleaned at the start of a force loop |
461 |
|
if (cleanme) call clean_EAM |
462 |
|
cleanme = .false. |
463 |
+ |
|
464 |
|
|
465 |
< |
call calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1) |
465 |
> |
#ifdef IS_MPI |
466 |
> |
myid_atom1 = atid_Row(atom1) |
467 |
> |
myid_atom2 = atid_Col(atom2) |
468 |
> |
#else |
469 |
> |
myid_atom1 = atid(atom1) |
470 |
> |
myid_atom2 = atid(atom2) |
471 |
> |
#endif |
472 |
|
|
473 |
< |
#ifdef MPI |
474 |
< |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
473 |
> |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
474 |
> |
|
475 |
> |
|
476 |
> |
|
477 |
> |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
478 |
> |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
479 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
480 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
481 |
> |
r, rho_i_at_j,drho,d2rho) |
482 |
> |
|
483 |
> |
|
484 |
> |
|
485 |
> |
#ifdef IS_MPI |
486 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
487 |
|
#else |
488 |
< |
rho(atom2) = rho(atom2) + rho_i_at_j |
488 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
489 |
|
#endif |
490 |
+ |
endif |
491 |
|
|
492 |
< |
call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2) |
492 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
493 |
> |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
494 |
> |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
495 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
496 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
497 |
> |
r, rho_j_at_i,drho,d2rho) |
498 |
|
|
499 |
< |
#ifdef MPI |
500 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
499 |
> |
|
500 |
> |
|
501 |
> |
|
502 |
> |
#ifdef IS_MPI |
503 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
504 |
|
#else |
505 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
505 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
506 |
|
#endif |
507 |
+ |
endif |
508 |
+ |
|
509 |
|
end subroutine calc_eam_prepair_rho |
510 |
|
|
511 |
< |
!! Calculate the functional F(rho) for all atoms |
512 |
< |
subroutine calc_eam_prepair_Frho(nlocal,pot) |
511 |
> |
|
512 |
> |
|
513 |
> |
|
514 |
> |
!! Calculate the functional F(rho) for all local atoms |
515 |
> |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
516 |
|
integer :: nlocal |
517 |
|
real(kind=dp) :: pot |
518 |
|
integer :: i,j |
519 |
+ |
integer :: atom |
520 |
|
real(kind=dp) :: U,U1,U2 |
521 |
|
integer :: atype1 |
522 |
+ |
integer :: me |
523 |
+ |
integer :: n_rho_points |
524 |
|
! reset clean forces to be true at top of calc rho. |
525 |
|
cleanme = .true. |
526 |
|
|
527 |
< |
!! Scatter the electron density in pre-pair |
528 |
< |
#ifdef MPI |
527 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
528 |
> |
#ifdef IS_MPI |
529 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
530 |
|
if (eam_err /= 0 ) then |
531 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
538 |
|
endif |
539 |
|
#endif |
540 |
|
|
468 |
– |
do i = 1, nlocal |
469 |
– |
call calc_eam_frho(rho(i),u,u1,u2,atype1) |
470 |
– |
frho(i) = u |
471 |
– |
dfrhodrho(i) = u1 |
472 |
– |
! d2frhodrhodrho(i) = u2 |
473 |
– |
pot = pot + u |
474 |
– |
enddo |
541 |
|
|
542 |
< |
#ifdef MPI |
543 |
< |
!! communicate f(rho) and derivatives |
542 |
> |
!! Calculate F(rho) and derivative |
543 |
> |
do atom = 1, nlocal |
544 |
> |
me = atid(atom) |
545 |
> |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
546 |
> |
! Check to see that the density is not greater than the larges rho we have calculated |
547 |
> |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
548 |
> |
call eam_splint(n_rho_points, & |
549 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
550 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
551 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
552 |
> |
rho(atom), & ! Actual Rho |
553 |
> |
u, u1, u2) |
554 |
> |
else |
555 |
> |
! Calculate F(rho with the largest available rho value |
556 |
> |
call eam_splint(n_rho_points, & |
557 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
558 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
559 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
560 |
> |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
561 |
> |
u,u1,u2) |
562 |
> |
end if |
563 |
> |
|
564 |
> |
|
565 |
> |
frho(i) = u |
566 |
> |
dfrhodrho(i) = u1 |
567 |
> |
d2frhodrhodrho(i) = u2 |
568 |
> |
pot = pot + u |
569 |
> |
enddo |
570 |
> |
|
571 |
> |
|
572 |
> |
|
573 |
> |
#ifdef IS_MPI |
574 |
> |
!! communicate f(rho) and derivatives back into row and column arrays |
575 |
|
call gather(frho,frho_row,plan_row, eam_err) |
576 |
|
if (eam_err /= 0) then |
577 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
589 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
590 |
|
endif |
591 |
|
|
592 |
+ |
|
593 |
+ |
|
594 |
+ |
|
595 |
+ |
|
596 |
|
if (nmflag) then |
597 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
598 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
599 |
|
endif |
600 |
|
#endif |
601 |
|
|
602 |
+ |
end subroutine calc_eam_preforce_Frho |
603 |
|
|
502 |
– |
end subroutine calc_eam_prepair_Frho |
604 |
|
|
605 |
|
|
606 |
|
|
607 |
< |
|
608 |
< |
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
609 |
< |
!Arguments |
607 |
> |
!! Does EAM pairwise Force calculation. |
608 |
> |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
609 |
> |
!Arguments |
610 |
|
integer, intent(in) :: atom1, atom2 |
611 |
|
real( kind = dp ), intent(in) :: rij, r2 |
612 |
|
real( kind = dp ) :: pot |
613 |
|
real( kind = dp ), dimension(3,getNlocal()) :: f |
614 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
615 |
|
logical, intent(in) :: do_pot, do_stress |
616 |
< |
|
616 |
> |
|
617 |
|
real( kind = dp ) :: drdx,drdy,drdz |
618 |
+ |
real( kind = dp ) :: d2 |
619 |
|
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
620 |
|
real( kind = dp ) :: rha,drha,d2rha, dpha |
621 |
|
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
626 |
|
real( kind = dp ) :: d2rhojdrdr |
627 |
|
real( kind = dp ) :: Fx,Fy,Fz |
628 |
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
629 |
+ |
|
630 |
|
integer :: id1,id2 |
631 |
< |
integer :: atype1,atype2 |
631 |
> |
integer :: mytype_atom1 |
632 |
> |
integer :: mytype_atom2 |
633 |
|
|
634 |
|
|
635 |
|
!Local Variables |
639 |
|
phab = 0.0E0_DP |
640 |
|
dvpdr = 0.0E0_DP |
641 |
|
d2vpdrdr = 0.0E0_DP |
642 |
< |
|
643 |
< |
|
642 |
> |
|
643 |
> |
|
644 |
|
if (rij .lt. EAM_rcut) then |
645 |
|
#ifdef IS_MPI |
646 |
|
!!!!! FIX ME |
647 |
< |
atype1 = atid_row(atom1) |
647 |
> |
mytype_atom1 = atid_row(atom1) |
648 |
|
#else |
649 |
< |
atype1 = atid(atom1) |
649 |
> |
mytype_atom1 = atid(atom1) |
650 |
|
#endif |
651 |
< |
|
651 |
> |
|
652 |
|
drdx = d(1)/rij |
653 |
|
drdy = d(2)/rij |
654 |
|
drdz = d(3)/rij |
655 |
|
|
656 |
< |
|
657 |
< |
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
658 |
< |
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
659 |
< |
! rci = eam_rcut(eam_atype_map(atom1)) |
656 |
> |
|
657 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
658 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
659 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
660 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
661 |
> |
rij, rha,drha,d2rha) |
662 |
> |
|
663 |
> |
!! Calculate Phi(r) for atom1. |
664 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
665 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
666 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
667 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
668 |
> |
rij, pha,dpha,d2pha) |
669 |
> |
|
670 |
> |
|
671 |
> |
! get cutoff for atom 1 |
672 |
> |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
673 |
|
#ifdef IS_MPI |
674 |
< |
atype2 = atid_col(atom2) |
674 |
> |
mytype_atom2 = atid_col(atom2) |
675 |
|
#else |
676 |
< |
atype2 = atid(atom2) |
676 |
> |
mytype_atom2 = atid(atom2) |
677 |
|
#endif |
561 |
– |
|
562 |
– |
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
563 |
– |
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
564 |
– |
! rcj = eam_rcut(eam_atype_map(atype2)) |
678 |
|
|
679 |
< |
if (r.lt.rci) then |
679 |
> |
! Calculate rho,drho and d2rho for atom1 |
680 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
681 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
682 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
683 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
684 |
> |
rij, rhb,drhb,d2rhb) |
685 |
> |
|
686 |
> |
!! Calculate Phi(r) for atom2. |
687 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
688 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
689 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
690 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
691 |
> |
rij, phb,dphb,d2phb) |
692 |
> |
|
693 |
> |
|
694 |
> |
! get type specific cutoff for atom 2 |
695 |
> |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
696 |
> |
|
697 |
> |
|
698 |
> |
|
699 |
> |
if (rij.lt.rci) then |
700 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
701 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
702 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
707 |
|
endif |
708 |
|
|
709 |
|
|
710 |
< |
if (r.lt.rcj) then |
710 |
> |
if (rij.lt.rcj) then |
711 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
712 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
713 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
724 |
|
d2rhojdrdr = d2rhb |
725 |
|
|
726 |
|
|
727 |
< |
#ifdef MPI |
727 |
> |
#ifdef IS_MPI |
728 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
729 |
|
+ dvpdr |
730 |
|
|
739 |
|
fz = dudr * drdz |
740 |
|
|
741 |
|
|
742 |
< |
#ifdef MPI |
742 |
> |
#ifdef IS_MPI |
743 |
|
if (do_pot) then |
744 |
|
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
745 |
|
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
748 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
749 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
750 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
751 |
< |
|
751 |
> |
|
752 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
753 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
754 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
755 |
|
#else |
756 |
|
if(do_pot) pot = pot + phab |
757 |
< |
|
757 |
> |
|
758 |
|
f(1,atom1) = f(1,atom1) + fx |
759 |
|
f(2,atom1) = f(2,atom1) + fy |
760 |
|
f(3,atom1) = f(3,atom1) + fz |
761 |
< |
|
761 |
> |
|
762 |
|
f(1,atom2) = f(1,atom2) - fx |
763 |
|
f(2,atom2) = f(2,atom2) - fy |
764 |
|
f(3,atom2) = f(3,atom2) - fz |
765 |
|
#endif |
766 |
+ |
|
767 |
+ |
if (nmflag) then |
768 |
|
|
769 |
+ |
drhoidr = drha |
770 |
+ |
drhojdr = drhb |
771 |
+ |
d2rhoidrdr = d2rha |
772 |
+ |
d2rhojdrdr = d2rhb |
773 |
|
|
774 |
+ |
#ifdef IS_MPI |
775 |
+ |
d2 = d2vpdrdr + & |
776 |
+ |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
777 |
+ |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
778 |
+ |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
779 |
+ |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
780 |
+ |
|
781 |
+ |
#else |
782 |
|
|
783 |
+ |
d2 = d2vpdrdr + & |
784 |
+ |
d2rhoidrdr*dfrhodrho(atom2) + & |
785 |
+ |
d2rhojdrdr*dfrhodrho(atom1) + & |
786 |
+ |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
787 |
+ |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
788 |
+ |
#endif |
789 |
+ |
end if |
790 |
|
|
637 |
– |
if (do_stress) then |
791 |
|
|
792 |
< |
#ifdef MPI |
792 |
> |
|
793 |
> |
|
794 |
> |
if (do_stress) then |
795 |
> |
|
796 |
> |
#ifdef IS_MPI |
797 |
|
id1 = tagRow(atom1) |
798 |
|
id2 = tagColumn(atom2) |
799 |
|
#else |
800 |
|
id1 = atom1 |
801 |
|
id2 = atom2 |
802 |
|
#endif |
803 |
< |
|
803 |
> |
|
804 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
805 |
|
|
806 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
807 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
808 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
809 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
810 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
811 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
812 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
813 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
814 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
806 |
> |
|
807 |
> |
|
808 |
> |
|
809 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
810 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
811 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
812 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
813 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
814 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
815 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
816 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
817 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
818 |
> |
|
819 |
|
virial_Temp = virial_Temp + & |
820 |
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
821 |
|
|
822 |
|
endif |
823 |
< |
endif |
663 |
< |
|
823 |
> |
endif |
824 |
|
endif |
825 |
|
|
826 |
< |
|
827 |
< |
end subroutine calc_eam_pair |
668 |
< |
|
669 |
< |
!!$subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
670 |
< |
!!$ |
671 |
< |
!!$ ! include 'headers/sizes.h' |
672 |
< |
!!$ |
673 |
< |
!!$ |
674 |
< |
!!$integer atype, etype, number_r |
675 |
< |
!!$real( kind = DP ) :: r, rho, drho, d2rho |
676 |
< |
!!$integer :: i |
677 |
< |
!!$ |
678 |
< |
!!$ |
679 |
< |
!!$etype = eam_atype_map(atype) |
680 |
< |
!!$ |
681 |
< |
!!$if (r.lt.eam_rcut(etype)) then |
682 |
< |
!!$number_r = eam_nr(etype) |
683 |
< |
!!$call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
684 |
< |
!!$ eam_rho_r_pp, r, rho, drho, d2rho) |
685 |
< |
!!$else |
686 |
< |
!!$rho = 0.0E0_DP |
687 |
< |
!!$drho = 0.0E0_DP |
688 |
< |
!!$d2rho = 0.0E0_DP |
689 |
< |
!!$endif |
690 |
< |
!!$ |
691 |
< |
!!$return |
692 |
< |
!!$end subroutine calc_eam_rho |
693 |
< |
!!$ |
694 |
< |
!!$subroutine calc_eam_frho(dens, u, u1, u2, atype) |
695 |
< |
!!$ |
696 |
< |
!!$ ! include 'headers/sizes.h' |
697 |
< |
!!$ |
698 |
< |
!!$integer atype, etype, number_rho |
699 |
< |
!!$real( kind = DP ) :: dens, u, u1, u2 |
700 |
< |
!!$real( kind = DP ) :: rho_vals |
701 |
< |
!!$ |
702 |
< |
!!$etype = eam_atype_map(atype) |
703 |
< |
!!$number_rho = eam_nrho(etype) |
704 |
< |
!!$if (dens.lt.eam_rhovals(number_rho, etype)) then |
705 |
< |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
706 |
< |
!!$ eam_f_rho_pp, dens, u, u1, u2) |
707 |
< |
!!$else |
708 |
< |
!!$rho_vals = eam_rhovals(number_rho,etype) |
709 |
< |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
710 |
< |
!!$ eam_f_rho_pp, rho_vals, u, u1, u2) |
711 |
< |
!!$endif |
712 |
< |
!!$ |
713 |
< |
!!$return |
714 |
< |
!!$end subroutine calc_eam_frho |
715 |
< |
!!$ |
716 |
< |
!!$subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
717 |
< |
!!$ |
718 |
< |
!!$ |
719 |
< |
!!$ |
720 |
< |
!!$ |
721 |
< |
!!$integer atype, etype, number_r |
722 |
< |
!!$real( kind = DP ) :: r, phi, dphi, d2phi |
723 |
< |
!!$ |
724 |
< |
!!$etype = eam_atype_map(atype) |
725 |
< |
!!$ |
726 |
< |
!!$if (r.lt.eam_rcut(etype)) then |
727 |
< |
!!$number_r = eam_nr(etype) |
728 |
< |
!!$call eam_splint(etype, number_r, eam_rvals, eam_phi_r, & |
729 |
< |
!!$ eam_phi_r_pp, r, phi, dphi, d2phi) |
730 |
< |
!!$else |
731 |
< |
!!$phi = 0.0E0_DP |
732 |
< |
!!$dphi = 0.0E0_DP |
733 |
< |
!!$d2phi = 0.0E0_DP |
734 |
< |
!!$endif |
735 |
< |
!!$ |
736 |
< |
!!$return |
737 |
< |
!!$end subroutine calc_eam_phi |
826 |
> |
|
827 |
> |
end subroutine do_eam_pair |
828 |
|
|
829 |
|
|
830 |
|
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
831 |
|
|
742 |
– |
|
832 |
|
integer :: atype, nx, j |
833 |
|
real( kind = DP ), dimension(:) :: xa |
834 |
|
real( kind = DP ), dimension(:) :: ya |
835 |
|
real( kind = DP ), dimension(:) :: yppa |
836 |
< |
real( kind = DP ) :: x, y, dy, d2y |
836 |
> |
real( kind = DP ) :: x, y |
837 |
> |
real( kind = DP ) :: dy, d2y |
838 |
|
real( kind = DP ) :: del, h, a, b, c, d |
839 |
+ |
integer :: pp_arraySize |
840 |
|
|
841 |
< |
|
751 |
< |
|
752 |
< |
|
753 |
< |
|
841 |
> |
|
842 |
|
! this spline code assumes that the x points are equally spaced |
843 |
|
! do not attempt to use this code if they are not. |
844 |
|
|
845 |
|
|
846 |
|
! find the closest point with a value below our own: |
847 |
< |
j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
847 |
> |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
848 |
|
|
849 |
|
! check to make sure we're inside the spline range: |
850 |
|
if ((j.gt.nx).or.(j.lt.1)) then |
851 |
< |
write(default_error,*) "EAM_splint: x is outside bounds of spline" |
851 |
> |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
852 |
> |
call handleError(routineName,errMSG) |
853 |
|
endif |
854 |
|
! check to make sure we haven't screwed up the calculation of j: |
855 |
|
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
856 |
|
if (j.ne.nx) then |
857 |
< |
write(default_error,*) "EAM_splint: x is outside bounding range" |
857 |
> |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
858 |
> |
call handleError(routineName,errMSG) |
859 |
|
endif |
860 |
|
endif |
861 |
|
|
868 |
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
869 |
|
|
870 |
|
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
871 |
< |
|
872 |
< |
dy = (ya(j+1)-ya(j))/h & |
873 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
874 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
875 |
< |
|
876 |
< |
d2y = a*yppa(j) + b*yppa(j+1) |
871 |
> |
|
872 |
> |
dy = (ya(j+1)-ya(j))/h & |
873 |
> |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
874 |
> |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
875 |
> |
|
876 |
> |
|
877 |
> |
d2y = a*yppa(j) + b*yppa(j+1) |
878 |
> |
|
879 |
|
|
880 |
|
end subroutine eam_splint |
881 |
|
|
882 |
+ |
|
883 |
|
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
884 |
|
|
792 |
– |
|
885 |
|
|
794 |
– |
|
886 |
|
! yp1 and ypn are the first derivatives of y at the two endpoints |
887 |
|
! if boundary is 'L' the lower derivative is used |
888 |
|
! if boundary is 'U' the upper derivative is used |
896 |
|
real( kind = DP ), dimension(:) :: yppa |
897 |
|
real( kind = DP ), dimension(size(xa)) :: u |
898 |
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
899 |
< |
character boundary |
899 |
> |
character(len=*) :: boundary |
900 |
|
|
901 |
< |
|
901 |
> |
! make sure the sizes match |
902 |
> |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
903 |
> |
call handleWarning("EAM_SPLINE","Array size mismatch") |
904 |
> |
end if |
905 |
> |
|
906 |
|
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
907 |
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
908 |
|
yppa(1) = -0.5E0_DP |