| 4 |
|
use force_globals |
| 5 |
|
use status |
| 6 |
|
use atype_module |
| 7 |
< |
#ifdef MPI |
| 7 |
> |
#ifdef IS_MPI |
| 8 |
|
use mpiSimulation |
| 9 |
|
#endif |
| 10 |
|
implicit none |
| 14 |
|
logical, save :: EAM_FF_initialized = .false. |
| 15 |
|
integer, save :: EAM_Mixing_Policy |
| 16 |
|
real(kind = dp), save :: EAM_rcut |
| 17 |
+ |
real(kind = dp), save :: EAM_rcut_orig |
| 18 |
|
|
| 19 |
+ |
character(len = statusMsgSize) :: errMesg |
| 20 |
+ |
integer :: eam_err |
| 21 |
+ |
|
| 22 |
|
character(len = 200) :: errMsg |
| 23 |
|
character(len=*), parameter :: RoutineName = "EAM MODULE" |
| 24 |
+ |
!! Logical that determines if eam arrays should be zeroed |
| 25 |
|
logical :: cleanme = .true. |
| 26 |
+ |
logical :: nmflag = .false. |
| 27 |
|
|
| 22 |
– |
|
| 28 |
|
|
| 29 |
|
type, private :: EAMtype |
| 30 |
|
integer :: eam_atype |
| 54 |
|
real( kind = dp), dimension(:), allocatable :: rho |
| 55 |
|
|
| 56 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
| 57 |
< |
! real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
| 57 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
| 58 |
|
|
| 59 |
|
|
| 60 |
|
!! Arrays for MPI storage |
| 61 |
< |
#ifdef MPI |
| 61 |
> |
#ifdef IS_MPI |
| 62 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
| 63 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
| 64 |
|
real( kind = dp), dimension(:), allocatable :: frho_row |
| 65 |
|
real( kind = dp), dimension(:), allocatable :: frho_col |
| 66 |
|
real( kind = dp), dimension(:), allocatable :: rho_row |
| 67 |
|
real( kind = dp), dimension(:), allocatable :: rho_col |
| 68 |
< |
|
| 68 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col |
| 69 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row |
| 70 |
|
#endif |
| 71 |
|
|
| 72 |
|
type, private :: EAMTypeList |
| 84 |
|
|
| 85 |
|
public :: init_EAM_FF |
| 86 |
|
! public :: EAM_new_rcut |
| 87 |
< |
! public :: do_EAM_pair |
| 87 |
> |
public :: do_eam_pair |
| 88 |
|
public :: newEAMtype |
| 89 |
< |
|
| 89 |
> |
public :: calc_eam_prepair_rho |
| 90 |
> |
public :: calc_eam_preforce_Frho |
| 91 |
|
|
| 92 |
|
|
| 93 |
|
contains |
| 113 |
|
integer :: alloc_stat |
| 114 |
|
integer :: current |
| 115 |
|
integer,pointer :: Matchlist(:) => null() |
| 116 |
+ |
type (EAMtype), pointer :: makeEamtype => null() |
| 117 |
|
status = 0 |
| 118 |
|
|
| 119 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
| 131 |
|
current = EAMList%currentAddition |
| 132 |
|
|
| 133 |
|
|
| 134 |
< |
!call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 134 |
> |
call allocate_EAMType(eam_nrho,eam_nr,makeEamtype,stat=alloc_stat) |
| 135 |
|
if (alloc_stat /= 0) then |
| 136 |
|
status = -1 |
| 137 |
|
return |
| 138 |
|
end if |
| 139 |
+ |
makeEamtype => EAMList%EAMParams(current) |
| 140 |
|
|
| 132 |
– |
|
| 141 |
|
! this is a possible bug, we assume a correspondence between the vector atypes and |
| 142 |
|
! EAMAtypes |
| 143 |
|
|
| 162 |
|
integer :: alloc_stat |
| 163 |
|
integer :: number_r, number_rho |
| 164 |
|
|
| 165 |
+ |
|
| 166 |
+ |
|
| 167 |
|
do i = 1, EAMList%currentAddition |
| 168 |
|
|
| 169 |
|
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
| 208 |
|
enddo |
| 209 |
|
|
| 210 |
|
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
| 211 |
< |
!! find the smallest rcut |
| 211 |
> |
!! find the smallest rcut for any eam atype |
| 212 |
|
do i = 2, EAMList%currentAddition |
| 213 |
|
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
| 214 |
|
end do |
| 215 |
|
|
| 216 |
|
EAM_rcut = current_rcut_max |
| 217 |
+ |
EAM_rcut_orig = current_rcut_max |
| 218 |
|
! do i = 1, EAMList%currentAddition |
| 219 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
| 220 |
|
! end do |
| 235 |
|
integer, intent(out) :: status |
| 236 |
|
|
| 237 |
|
integer :: nlocal |
| 238 |
< |
#ifdef MPI |
| 238 |
> |
#ifdef IS_MPI |
| 239 |
|
integer :: nrow |
| 240 |
|
integer :: ncol |
| 241 |
|
#endif |
| 244 |
|
|
| 245 |
|
nlocal = getNlocal() |
| 246 |
|
|
| 247 |
< |
#ifdef MPI |
| 247 |
> |
#ifdef IS_MPI |
| 248 |
|
nrow = getNrow(plan_row) |
| 249 |
|
ncol = getNcol(plan_col) |
| 250 |
|
#endif |
| 261 |
|
status = -1 |
| 262 |
|
return |
| 263 |
|
end if |
| 264 |
+ |
|
| 265 |
|
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
| 266 |
|
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
| 267 |
|
if (alloc_stat /= 0) then |
| 268 |
|
status = -1 |
| 269 |
|
return |
| 270 |
|
end if |
| 271 |
+ |
|
| 272 |
+ |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
| 273 |
+ |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
| 274 |
+ |
if (alloc_stat /= 0) then |
| 275 |
+ |
status = -1 |
| 276 |
+ |
return |
| 277 |
+ |
end if |
| 278 |
|
|
| 279 |
< |
#ifdef MPI |
| 279 |
> |
#ifdef IS_MPI |
| 280 |
|
|
| 281 |
|
if (allocated(frho_row)) deallocate(frho_row) |
| 282 |
|
allocate(frho_row(nrow),stat=alloc_stat) |
| 296 |
|
status = -1 |
| 297 |
|
return |
| 298 |
|
end if |
| 299 |
+ |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
| 300 |
+ |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
| 301 |
+ |
if (alloc_stat /= 0) then |
| 302 |
+ |
status = -1 |
| 303 |
+ |
return |
| 304 |
+ |
end if |
| 305 |
|
|
| 306 |
+ |
|
| 307 |
|
! Now do column arrays |
| 308 |
|
|
| 309 |
|
if (allocated(frho_col)) deallocate(frho_col) |
| 324 |
|
status = -1 |
| 325 |
|
return |
| 326 |
|
end if |
| 327 |
< |
|
| 327 |
> |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
| 328 |
> |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
| 329 |
> |
if (alloc_stat /= 0) then |
| 330 |
> |
status = -1 |
| 331 |
> |
return |
| 332 |
> |
end if |
| 333 |
> |
|
| 334 |
|
#endif |
| 335 |
|
|
| 336 |
|
end subroutine allocateEAM |
| 338 |
|
|
| 339 |
|
subroutine clean_EAM() |
| 340 |
|
|
| 341 |
< |
! clean non-MPI first |
| 341 |
> |
! clean non-IS_MPI first |
| 342 |
|
frho = 0.0_dp |
| 343 |
|
rho = 0.0_dp |
| 344 |
|
dfrhodrho = 0.0_dp |
| 345 |
|
! clean MPI if needed |
| 346 |
< |
#ifdef MPI |
| 346 |
> |
#ifdef IS_MPI |
| 347 |
|
frho_row = 0.0_dp |
| 348 |
|
frho_col = 0.0_dp |
| 349 |
|
rho_row = 0.0_dp |
| 453 |
|
real( kind = dp) :: drho,d2rho |
| 454 |
|
integer :: eam_err |
| 455 |
|
|
| 456 |
+ |
integer :: myid_atom1 |
| 457 |
+ |
integer :: myid_atom2 |
| 458 |
+ |
|
| 459 |
+ |
! check to see if we need to be cleaned at the start of a force loop |
| 460 |
|
if (cleanme) call clean_EAM |
| 461 |
|
cleanme = .false. |
| 462 |
+ |
|
| 463 |
|
|
| 464 |
< |
call calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1) |
| 464 |
> |
#ifdef IS_MPI |
| 465 |
> |
myid_atom1 = atid_Row(atom1) |
| 466 |
> |
myid_atom2 = atid_Col(atom2) |
| 467 |
> |
#else |
| 468 |
> |
myid_atom1 = atid(atom1) |
| 469 |
> |
myid_atom2 = atid(atom2) |
| 470 |
> |
#endif |
| 471 |
|
|
| 472 |
< |
#ifdef MPI |
| 473 |
< |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 472 |
> |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 473 |
> |
|
| 474 |
> |
|
| 475 |
> |
|
| 476 |
> |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
| 477 |
> |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
| 478 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
| 479 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
| 480 |
> |
r, rho_i_at_j,drho,d2rho) |
| 481 |
> |
|
| 482 |
> |
|
| 483 |
> |
|
| 484 |
> |
#ifdef IS_MPI |
| 485 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 486 |
|
#else |
| 487 |
< |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 487 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 488 |
|
#endif |
| 489 |
+ |
endif |
| 490 |
|
|
| 491 |
< |
call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2) |
| 491 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
| 492 |
> |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
| 493 |
> |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
| 494 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
| 495 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
| 496 |
> |
r, rho_j_at_i,drho,d2rho) |
| 497 |
|
|
| 498 |
< |
#ifdef MPI |
| 499 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 498 |
> |
|
| 499 |
> |
|
| 500 |
> |
|
| 501 |
> |
#ifdef IS_MPI |
| 502 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 503 |
|
#else |
| 504 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 504 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 505 |
|
#endif |
| 506 |
+ |
endif |
| 507 |
+ |
|
| 508 |
|
end subroutine calc_eam_prepair_rho |
| 509 |
|
|
| 510 |
< |
!! Calculate the functional F(rho) for all atoms |
| 511 |
< |
subroutine calc_eam_prepair_Frho(nlocal,pot) |
| 510 |
> |
|
| 511 |
> |
|
| 512 |
> |
|
| 513 |
> |
!! Calculate the functional F(rho) for all local atoms |
| 514 |
> |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
| 515 |
|
integer :: nlocal |
| 516 |
|
real(kind=dp) :: pot |
| 517 |
|
integer :: i,j |
| 518 |
+ |
integer :: atom |
| 519 |
|
real(kind=dp) :: U,U1,U2 |
| 520 |
|
integer :: atype1 |
| 521 |
+ |
integer :: me |
| 522 |
+ |
integer :: n_rho_points |
| 523 |
|
! reset clean forces to be true at top of calc rho. |
| 524 |
|
cleanme = .true. |
| 525 |
|
|
| 526 |
< |
!! Scatter the electron density in pre-pair |
| 527 |
< |
#ifdef MPI |
| 526 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 527 |
> |
#ifdef IS_MPI |
| 528 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
| 529 |
|
if (eam_err /= 0 ) then |
| 530 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
| 537 |
|
endif |
| 538 |
|
#endif |
| 539 |
|
|
| 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 |
| 540 |
|
|
| 541 |
< |
#ifdef MPI |
| 542 |
< |
!! communicate f(rho) and derivatives |
| 541 |
> |
!! Calculate F(rho) and derivative |
| 542 |
> |
do atom = 1, nlocal |
| 543 |
> |
me = atid(atom) |
| 544 |
> |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
| 545 |
> |
! Check to see that the density is not greater than the larges rho we have calculated |
| 546 |
> |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
| 547 |
> |
call eam_splint(n_rho_points, & |
| 548 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
| 549 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
| 550 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 551 |
> |
rho(atom), & ! Actual Rho |
| 552 |
> |
u, u1, u2) |
| 553 |
> |
else |
| 554 |
> |
! Calculate F(rho with the largest available rho value |
| 555 |
> |
call eam_splint(n_rho_points, & |
| 556 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
| 557 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
| 558 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 559 |
> |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
| 560 |
> |
u,u1,u2) |
| 561 |
> |
end if |
| 562 |
> |
|
| 563 |
> |
|
| 564 |
> |
frho(i) = u |
| 565 |
> |
dfrhodrho(i) = u1 |
| 566 |
> |
d2frhodrhodrho(i) = u2 |
| 567 |
> |
pot = pot + u |
| 568 |
> |
enddo |
| 569 |
> |
|
| 570 |
> |
|
| 571 |
> |
|
| 572 |
> |
#ifdef IS_MPI |
| 573 |
> |
!! communicate f(rho) and derivatives back into row and column arrays |
| 574 |
|
call gather(frho,frho_row,plan_row, eam_err) |
| 575 |
|
if (eam_err /= 0) then |
| 576 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 588 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 589 |
|
endif |
| 590 |
|
|
| 591 |
+ |
|
| 592 |
+ |
|
| 593 |
+ |
|
| 594 |
+ |
|
| 595 |
|
if (nmflag) then |
| 596 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
| 597 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
| 598 |
|
endif |
| 599 |
|
#endif |
| 600 |
|
|
| 601 |
+ |
end subroutine calc_eam_preforce_Frho |
| 602 |
|
|
| 502 |
– |
end subroutine calc_eam_prepair_Frho |
| 603 |
|
|
| 604 |
|
|
| 605 |
|
|
| 606 |
< |
|
| 607 |
< |
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
| 608 |
< |
!Arguments |
| 606 |
> |
!! Does EAM pairwise Force calculation. |
| 607 |
> |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
| 608 |
> |
!Arguments |
| 609 |
|
integer, intent(in) :: atom1, atom2 |
| 610 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 611 |
|
real( kind = dp ) :: pot |
| 612 |
|
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 613 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 614 |
|
logical, intent(in) :: do_pot, do_stress |
| 615 |
< |
|
| 615 |
> |
|
| 616 |
|
real( kind = dp ) :: drdx,drdy,drdz |
| 617 |
+ |
real( kind = dp ) :: d2 |
| 618 |
|
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
| 619 |
|
real( kind = dp ) :: rha,drha,d2rha, dpha |
| 620 |
|
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
| 625 |
|
real( kind = dp ) :: d2rhojdrdr |
| 626 |
|
real( kind = dp ) :: Fx,Fy,Fz |
| 627 |
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
| 628 |
+ |
|
| 629 |
|
integer :: id1,id2 |
| 630 |
< |
integer :: atype1,atype2 |
| 630 |
> |
integer :: mytype_atom1 |
| 631 |
> |
integer :: mytype_atom2 |
| 632 |
|
|
| 633 |
|
|
| 634 |
|
!Local Variables |
| 638 |
|
phab = 0.0E0_DP |
| 639 |
|
dvpdr = 0.0E0_DP |
| 640 |
|
d2vpdrdr = 0.0E0_DP |
| 641 |
< |
|
| 642 |
< |
|
| 641 |
> |
|
| 642 |
> |
|
| 643 |
|
if (rij .lt. EAM_rcut) then |
| 644 |
|
#ifdef IS_MPI |
| 645 |
|
!!!!! FIX ME |
| 646 |
< |
atype1 = atid_row(atom1) |
| 646 |
> |
mytype_atom1 = atid_row(atom1) |
| 647 |
|
#else |
| 648 |
< |
atype1 = atid(atom1) |
| 648 |
> |
mytype_atom1 = atid(atom1) |
| 649 |
|
#endif |
| 650 |
< |
|
| 650 |
> |
|
| 651 |
|
drdx = d(1)/rij |
| 652 |
|
drdy = d(2)/rij |
| 653 |
|
drdz = d(3)/rij |
| 654 |
|
|
| 655 |
< |
|
| 656 |
< |
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
| 657 |
< |
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
| 658 |
< |
! rci = eam_rcut(eam_atype_map(atom1)) |
| 655 |
> |
|
| 656 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 657 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 658 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
| 659 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
| 660 |
> |
rij, rha,drha,d2rha) |
| 661 |
> |
|
| 662 |
> |
!! Calculate Phi(r) for atom1. |
| 663 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 664 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 665 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
| 666 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
| 667 |
> |
rij, pha,dpha,d2pha) |
| 668 |
> |
|
| 669 |
> |
|
| 670 |
> |
! get cutoff for atom 1 |
| 671 |
> |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 672 |
|
#ifdef IS_MPI |
| 673 |
< |
atype2 = atid_col(atom2) |
| 673 |
> |
mytype_atom2 = atid_col(atom2) |
| 674 |
|
#else |
| 675 |
< |
atype2 = atid(atom2) |
| 675 |
> |
mytype_atom2 = atid(atom2) |
| 676 |
|
#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)) |
| 677 |
|
|
| 678 |
< |
if (r.lt.rci) then |
| 678 |
> |
! Calculate rho,drho and d2rho for atom1 |
| 679 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 680 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 681 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
| 682 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
| 683 |
> |
rij, rhb,drhb,d2rhb) |
| 684 |
> |
|
| 685 |
> |
!! Calculate Phi(r) for atom2. |
| 686 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 687 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 688 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
| 689 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
| 690 |
> |
rij, phb,dphb,d2phb) |
| 691 |
> |
|
| 692 |
> |
|
| 693 |
> |
! get type specific cutoff for atom 2 |
| 694 |
> |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 695 |
> |
|
| 696 |
> |
|
| 697 |
> |
|
| 698 |
> |
if (rij.lt.rci) then |
| 699 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 700 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 701 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 706 |
|
endif |
| 707 |
|
|
| 708 |
|
|
| 709 |
< |
if (r.lt.rcj) then |
| 709 |
> |
if (rij.lt.rcj) then |
| 710 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 711 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 712 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 723 |
|
d2rhojdrdr = d2rhb |
| 724 |
|
|
| 725 |
|
|
| 726 |
< |
#ifdef MPI |
| 726 |
> |
#ifdef IS_MPI |
| 727 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 728 |
|
+ dvpdr |
| 729 |
|
|
| 738 |
|
fz = dudr * drdz |
| 739 |
|
|
| 740 |
|
|
| 741 |
< |
#ifdef MPI |
| 741 |
> |
#ifdef IS_MPI |
| 742 |
|
if (do_pot) then |
| 743 |
|
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
| 744 |
|
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
| 747 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 748 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 749 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 750 |
< |
|
| 750 |
> |
|
| 751 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 752 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 753 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 754 |
|
#else |
| 755 |
|
if(do_pot) pot = pot + phab |
| 756 |
< |
|
| 756 |
> |
|
| 757 |
|
f(1,atom1) = f(1,atom1) + fx |
| 758 |
|
f(2,atom1) = f(2,atom1) + fy |
| 759 |
|
f(3,atom1) = f(3,atom1) + fz |
| 760 |
< |
|
| 760 |
> |
|
| 761 |
|
f(1,atom2) = f(1,atom2) - fx |
| 762 |
|
f(2,atom2) = f(2,atom2) - fy |
| 763 |
|
f(3,atom2) = f(3,atom2) - fz |
| 764 |
|
#endif |
| 765 |
+ |
|
| 766 |
+ |
if (nmflag) then |
| 767 |
|
|
| 768 |
+ |
drhoidr = drha |
| 769 |
+ |
drhojdr = drhb |
| 770 |
+ |
d2rhoidrdr = d2rha |
| 771 |
+ |
d2rhojdrdr = d2rhb |
| 772 |
|
|
| 773 |
+ |
#ifdef IS_MPI |
| 774 |
+ |
d2 = d2vpdrdr + & |
| 775 |
+ |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
| 776 |
+ |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
| 777 |
+ |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
| 778 |
+ |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
| 779 |
+ |
|
| 780 |
+ |
#else |
| 781 |
|
|
| 782 |
+ |
d2 = d2vpdrdr + & |
| 783 |
+ |
d2rhoidrdr*dfrhodrho(atom2) + & |
| 784 |
+ |
d2rhojdrdr*dfrhodrho(atom1) + & |
| 785 |
+ |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
| 786 |
+ |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 787 |
+ |
#endif |
| 788 |
+ |
end if |
| 789 |
|
|
| 637 |
– |
if (do_stress) then |
| 790 |
|
|
| 791 |
< |
#ifdef MPI |
| 791 |
> |
|
| 792 |
> |
|
| 793 |
> |
if (do_stress) then |
| 794 |
> |
|
| 795 |
> |
#ifdef IS_MPI |
| 796 |
|
id1 = tagRow(atom1) |
| 797 |
|
id2 = tagColumn(atom2) |
| 798 |
|
#else |
| 799 |
|
id1 = atom1 |
| 800 |
|
id2 = atom2 |
| 801 |
|
#endif |
| 802 |
< |
|
| 802 |
> |
|
| 803 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 804 |
|
|
| 805 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 806 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 807 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 808 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
| 809 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
| 810 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
| 811 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
| 812 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
| 813 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 805 |
> |
|
| 806 |
> |
|
| 807 |
> |
|
| 808 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 809 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 810 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 811 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 812 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 813 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 814 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 815 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 816 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 817 |
> |
|
| 818 |
|
virial_Temp = virial_Temp + & |
| 819 |
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 820 |
|
|
| 821 |
|
endif |
| 822 |
< |
endif |
| 663 |
< |
|
| 822 |
> |
endif |
| 823 |
|
endif |
| 824 |
|
|
| 825 |
< |
|
| 826 |
< |
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 |
| 825 |
> |
|
| 826 |
> |
end subroutine do_eam_pair |
| 827 |
|
|
| 828 |
|
|
| 829 |
|
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
| 830 |
|
|
| 742 |
– |
|
| 831 |
|
integer :: atype, nx, j |
| 832 |
|
real( kind = DP ), dimension(:) :: xa |
| 833 |
|
real( kind = DP ), dimension(:) :: ya |
| 834 |
|
real( kind = DP ), dimension(:) :: yppa |
| 835 |
< |
real( kind = DP ) :: x, y, dy, d2y |
| 835 |
> |
real( kind = DP ) :: x, y |
| 836 |
> |
real( kind = DP ) :: dy, d2y |
| 837 |
|
real( kind = DP ) :: del, h, a, b, c, d |
| 838 |
+ |
integer :: pp_arraySize |
| 839 |
|
|
| 840 |
< |
|
| 751 |
< |
|
| 752 |
< |
|
| 753 |
< |
|
| 840 |
> |
|
| 841 |
|
! this spline code assumes that the x points are equally spaced |
| 842 |
|
! do not attempt to use this code if they are not. |
| 843 |
|
|
| 844 |
|
|
| 845 |
|
! find the closest point with a value below our own: |
| 846 |
< |
j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
| 846 |
> |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
| 847 |
|
|
| 848 |
|
! check to make sure we're inside the spline range: |
| 849 |
|
if ((j.gt.nx).or.(j.lt.1)) then |
| 850 |
< |
write(default_error,*) "EAM_splint: x is outside bounds of spline" |
| 850 |
> |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
| 851 |
> |
call handleError(routineName,errMSG) |
| 852 |
|
endif |
| 853 |
|
! check to make sure we haven't screwed up the calculation of j: |
| 854 |
|
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
| 855 |
|
if (j.ne.nx) then |
| 856 |
< |
write(default_error,*) "EAM_splint: x is outside bounding range" |
| 856 |
> |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
| 857 |
> |
call handleError(routineName,errMSG) |
| 858 |
|
endif |
| 859 |
|
endif |
| 860 |
|
|
| 867 |
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
| 868 |
|
|
| 869 |
|
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
| 870 |
< |
|
| 871 |
< |
dy = (ya(j+1)-ya(j))/h & |
| 872 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
| 873 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
| 874 |
< |
|
| 875 |
< |
d2y = a*yppa(j) + b*yppa(j+1) |
| 870 |
> |
|
| 871 |
> |
dy = (ya(j+1)-ya(j))/h & |
| 872 |
> |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
| 873 |
> |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
| 874 |
> |
|
| 875 |
> |
|
| 876 |
> |
d2y = a*yppa(j) + b*yppa(j+1) |
| 877 |
> |
|
| 878 |
|
|
| 879 |
|
end subroutine eam_splint |
| 880 |
|
|
| 881 |
+ |
|
| 882 |
|
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
| 883 |
|
|
| 792 |
– |
|
| 884 |
|
|
| 794 |
– |
|
| 885 |
|
! yp1 and ypn are the first derivatives of y at the two endpoints |
| 886 |
|
! if boundary is 'L' the lower derivative is used |
| 887 |
|
! if boundary is 'U' the upper derivative is used |
| 895 |
|
real( kind = DP ), dimension(:) :: yppa |
| 896 |
|
real( kind = DP ), dimension(size(xa)) :: u |
| 897 |
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
| 898 |
< |
character boundary |
| 898 |
> |
character(len=*) :: boundary |
| 899 |
|
|
| 900 |
< |
|
| 900 |
> |
! make sure the sizes match |
| 901 |
> |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
| 902 |
> |
call handleWarning("EAM_SPLINE","Array size mismatch") |
| 903 |
> |
end if |
| 904 |
> |
|
| 905 |
|
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
| 906 |
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 907 |
|
yppa(1) = -0.5E0_DP |
