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 :: d2frhodrhodrho_col |
70 |
> |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
71 |
|
#endif |
72 |
|
|
73 |
|
type, private :: EAMTypeList |
89 |
|
public :: newEAMtype |
90 |
|
public :: calc_eam_prepair_rho |
91 |
|
public :: calc_eam_preforce_Frho |
92 |
< |
|
92 |
> |
public :: clean_EAM |
93 |
|
|
94 |
|
contains |
95 |
|
|
114 |
|
integer :: alloc_stat |
115 |
|
integer :: current |
116 |
|
integer,pointer :: Matchlist(:) => null() |
117 |
< |
type (EAMtype), pointer :: makeEamtype => null() |
117 |
> |
|
118 |
|
status = 0 |
119 |
|
|
120 |
+ |
|
121 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
122 |
|
!! Also assume that every member of atypes is a EAM model. |
123 |
|
|
133 |
|
current = EAMList%currentAddition |
134 |
|
|
135 |
|
|
136 |
< |
call allocate_EAMType(eam_nrho,eam_nr,makeEamtype,stat=alloc_stat) |
136 |
> |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
137 |
|
if (alloc_stat /= 0) then |
138 |
|
status = -1 |
139 |
|
return |
140 |
|
end if |
140 |
– |
makeEamtype => EAMList%EAMParams(current) |
141 |
|
|
142 |
|
! this is a possible bug, we assume a correspondence between the vector atypes and |
143 |
|
! EAMAtypes |
147 |
|
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
148 |
|
EAMList%EAMParams(current)%eam_drho = eam_drho |
149 |
|
EAMList%EAMParams(current)%eam_nr = eam_nr |
150 |
+ |
EAMList%EAMParams(current)%eam_dr = eam_dr |
151 |
|
EAMList%EAMParams(current)%eam_rcut = rcut |
152 |
|
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
153 |
|
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
164 |
|
integer :: alloc_stat |
165 |
|
integer :: number_r, number_rho |
166 |
|
|
167 |
+ |
if (EAMList%currentAddition == 0) then |
168 |
+ |
call handleError("init_EAM_FF","No members in EAMList") |
169 |
+ |
status = -1 |
170 |
+ |
return |
171 |
+ |
end if |
172 |
|
|
173 |
|
|
174 |
+ |
|
175 |
|
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 |
176 |
|
|
177 |
< |
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 |
177 |
> |
! Build array of r values |
178 |
|
|
179 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nr |
180 |
+ |
EAMList%EAMParams(i)%eam_rvals(j) = & |
181 |
+ |
real(j-1,kind=dp)* & |
182 |
+ |
EAMList%EAMParams(i)%eam_dr |
183 |
+ |
end do |
184 |
+ |
! Build array of rho values |
185 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
186 |
+ |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
187 |
+ |
real(j-1,kind=dp)* & |
188 |
+ |
EAMList%EAMParams(i)%eam_drho |
189 |
+ |
end do |
190 |
|
! convert from eV to kcal / mol: |
191 |
|
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
192 |
|
|
193 |
|
! precompute the pair potential and get it into kcal / mol: |
194 |
< |
EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP |
194 |
> |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
195 |
|
do j = 2, EAMList%EAMParams(i)%eam_nr |
196 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
197 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
198 |
|
enddo |
199 |
|
end do |
200 |
+ |
|
201 |
|
|
202 |
|
do i = 1, EAMList%currentAddition |
203 |
|
number_r = EAMList%EAMParams(i)%eam_nr |
220 |
|
EAMList%EAMParams(i)%eam_phi_r_pp, & |
221 |
|
0.0E0_DP, 0.0E0_DP, 'N') |
222 |
|
enddo |
223 |
< |
|
224 |
< |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
223 |
> |
|
224 |
> |
|
225 |
> |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
226 |
|
!! find the smallest rcut for any eam atype |
227 |
< |
do i = 2, EAMList%currentAddition |
228 |
< |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
229 |
< |
end do |
227 |
> |
! do i = 2, EAMList%currentAddition |
228 |
> |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
229 |
> |
! end do |
230 |
|
|
231 |
< |
EAM_rcut = current_rcut_max |
232 |
< |
EAM_rcut_orig = current_rcut_max |
231 |
> |
! EAM_rcut = current_rcut_max |
232 |
> |
! EAM_rcut_orig = current_rcut_max |
233 |
|
! do i = 1, EAMList%currentAddition |
234 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
235 |
|
! end do |
222 |
– |
|
223 |
– |
|
236 |
|
!! Allocate arrays for force calculation |
237 |
|
call allocateEAM(alloc_stat) |
238 |
|
if (alloc_stat /= 0 ) then |
348 |
|
|
349 |
|
end subroutine allocateEAM |
350 |
|
|
351 |
+ |
!! C sets rcut to be the largest cutoff of any atype |
352 |
+ |
!! present in this simulation. Doesn't include all atypes |
353 |
+ |
!! sim knows about, just those in the simulation. |
354 |
|
subroutine setCutoffEAM(rcut, status) |
355 |
|
real(kind=dp) :: rcut |
356 |
|
integer :: status |
357 |
+ |
status = 0 |
358 |
|
|
359 |
< |
if (rcut < EAM_rcut) then |
344 |
< |
EAM_rcut = rcut |
345 |
< |
endif |
359 |
> |
EAM_rcut = rcut |
360 |
|
|
347 |
– |
|
361 |
|
end subroutine setCutoffEAM |
362 |
|
|
363 |
|
|
364 |
|
|
365 |
|
subroutine clean_EAM() |
366 |
< |
|
367 |
< |
! clean non-IS_MPI first |
366 |
> |
|
367 |
> |
! clean non-IS_MPI first |
368 |
|
frho = 0.0_dp |
369 |
|
rho = 0.0_dp |
370 |
|
dfrhodrho = 0.0_dp |
384 |
|
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
385 |
|
integer, intent(in) :: eam_n_rho |
386 |
|
integer, intent(in) :: eam_n_r |
387 |
< |
type (EAMType), pointer :: thisEAMType |
387 |
> |
type (EAMType) :: thisEAMType |
388 |
|
integer, optional :: stat |
389 |
|
integer :: alloc_stat |
390 |
|
|
483 |
|
integer :: myid_atom2 |
484 |
|
|
485 |
|
! check to see if we need to be cleaned at the start of a force loop |
486 |
< |
if (cleanme) call clean_EAM |
474 |
< |
cleanme = .false. |
475 |
< |
|
486 |
> |
|
487 |
|
|
488 |
+ |
|
489 |
+ |
|
490 |
|
#ifdef IS_MPI |
491 |
|
myid_atom1 = atid_Row(atom1) |
492 |
|
myid_atom2 = atid_Col(atom2) |
496 |
|
#endif |
497 |
|
|
498 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
486 |
– |
|
499 |
|
|
500 |
|
|
501 |
+ |
|
502 |
|
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
503 |
|
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
504 |
|
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
512 |
|
#else |
513 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
514 |
|
#endif |
515 |
+ |
! write(*,*) atom1,atom2,r,rho_i_at_j |
516 |
|
endif |
517 |
|
|
518 |
|
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
532 |
|
#endif |
533 |
|
endif |
534 |
|
|
535 |
+ |
|
536 |
|
end subroutine calc_eam_prepair_rho |
537 |
|
|
538 |
|
|
548 |
|
integer :: atype1 |
549 |
|
integer :: me |
550 |
|
integer :: n_rho_points |
536 |
– |
! reset clean forces to be true at top of calc rho. |
537 |
– |
cleanme = .true. |
551 |
|
|
552 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
552 |
> |
|
553 |
> |
cleanme = .true. |
554 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
555 |
|
#ifdef IS_MPI |
556 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
557 |
|
if (eam_err /= 0 ) then |
589 |
|
end if |
590 |
|
|
591 |
|
|
592 |
< |
frho(i) = u |
593 |
< |
dfrhodrho(i) = u1 |
594 |
< |
d2frhodrhodrho(i) = u2 |
592 |
> |
frho(atom) = u |
593 |
> |
dfrhodrho(atom) = u1 |
594 |
> |
d2frhodrhodrho(atom) = u2 |
595 |
|
pot = pot + u |
596 |
+ |
|
597 |
|
enddo |
598 |
|
|
599 |
+ |
|
600 |
|
|
584 |
– |
|
601 |
|
#ifdef IS_MPI |
602 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
603 |
|
call gather(frho,frho_row,plan_row, eam_err) |
627 |
|
endif |
628 |
|
#endif |
629 |
|
|
630 |
+ |
|
631 |
|
end subroutine calc_eam_preforce_Frho |
632 |
|
|
633 |
|
|
660 |
|
integer :: mytype_atom1 |
661 |
|
integer :: mytype_atom2 |
662 |
|
|
646 |
– |
|
663 |
|
!Local Variables |
664 |
|
|
665 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
666 |
|
|
650 |
– |
|
667 |
|
phab = 0.0E0_DP |
668 |
|
dvpdr = 0.0E0_DP |
669 |
|
d2vpdrdr = 0.0E0_DP |
670 |
< |
|
655 |
< |
|
670 |
> |
|
671 |
|
if (rij .lt. EAM_rcut) then |
672 |
|
#ifdef IS_MPI |
673 |
|
!!!!! FIX ME |
754 |
|
#ifdef IS_MPI |
755 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
756 |
|
+ dvpdr |
757 |
< |
|
757 |
> |
|
758 |
|
#else |
759 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
760 |
|
+ dvpdr |
761 |
< |
|
761 |
> |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
762 |
|
#endif |
763 |
|
|
764 |
|
fx = dudr * drdx |
780 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
781 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
782 |
|
#else |
783 |
< |
if(do_pot) pot = pot + phab |
784 |
< |
|
783 |
> |
|
784 |
> |
if(do_pot) then |
785 |
> |
pot = pot + phab |
786 |
> |
end if |
787 |
> |
|
788 |
|
f(1,atom1) = f(1,atom1) + fx |
789 |
|
f(2,atom1) = f(2,atom1) + fy |
790 |
|
f(3,atom1) = f(3,atom1) + fz |
832 |
|
#endif |
833 |
|
|
834 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
817 |
– |
|
835 |
|
|
819 |
– |
|
820 |
– |
|
836 |
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
837 |
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
838 |
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |