| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.16 2003-03-12 23:15:46 gezelter Exp $, $Date: 2003-03-12 23:15:46 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.18 2003-03-13 15:28:43 gezelter Exp $, $Date: 2003-03-13 15:28:43 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
| 8 |
|
|
| 9 |
|
|
| 10 |
|
|
| 16 |
|
use lj |
| 17 |
|
use sticky_pair |
| 18 |
|
use dipole_dipole |
| 19 |
+ |
use reaction_field |
| 20 |
|
|
| 21 |
|
#ifdef IS_MPI |
| 22 |
|
use mpiSimulation |
| 32 |
|
logical, save :: FF_uses_GB |
| 33 |
|
logical, save :: FF_uses_EAM |
| 34 |
|
|
| 34 |
– |
|
| 35 |
|
public :: init_FF |
| 36 |
|
public :: do_force_loop |
| 37 |
|
|
| 38 |
|
contains |
| 39 |
|
|
| 40 |
< |
subroutine init_FF(thisStat) |
| 41 |
< |
|
| 42 |
< |
integer, intent(out) :: my_status |
| 43 |
< |
integer :: thisStat = 0 |
| 40 |
> |
subroutine init_FF(LJ_mix_policy, use_RF_c, thisStat) |
| 41 |
> |
logical(kind = 2), intent(in) :: use_RF_c |
| 42 |
> |
logical :: use_RF_f |
| 43 |
> |
integer, intent(out) :: thisStat |
| 44 |
> |
integer :: my_status, nMatches |
| 45 |
> |
character(len = 100) :: LJ_mix_Policy |
| 46 |
> |
integer, pointer :: MatchList(:) |
| 47 |
> |
|
| 48 |
> |
!! Fortran's version of a cast: |
| 49 |
> |
use_RF_f = use_RF_c |
| 50 |
|
|
| 51 |
< |
! be a smarter subroutine. |
| 51 |
> |
!! assume things are copacetic, unless they aren't |
| 52 |
> |
thisStat = 0 |
| 53 |
> |
|
| 54 |
> |
!! init_FF is called *after* all of the atom types have been |
| 55 |
> |
!! defined in atype_module using the new_atype subroutine. |
| 56 |
> |
!! |
| 57 |
> |
!! this will scan through the known atypes and figure out what |
| 58 |
> |
!! interactions are used by the force field. |
| 59 |
|
|
| 60 |
+ |
FF_uses_LJ = .false. |
| 61 |
+ |
FF_uses_sticky = .false. |
| 62 |
+ |
FF_uses_dipoles = .false. |
| 63 |
+ |
FF_uses_GB = .false. |
| 64 |
+ |
FF_uses_EAM = .false. |
| 65 |
|
|
| 66 |
< |
call init_lj_FF(my_status) |
| 66 |
> |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
| 67 |
> |
deallocate(MatchList) |
| 68 |
> |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 69 |
> |
|
| 70 |
> |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 71 |
> |
deallocate(MatchList) |
| 72 |
> |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 73 |
> |
|
| 74 |
> |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 75 |
> |
MatchList) |
| 76 |
> |
deallocate(MatchList) |
| 77 |
> |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
| 78 |
> |
|
| 79 |
> |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
| 80 |
> |
deallocate(MatchList) |
| 81 |
> |
if (nMatches .gt. 0) FF_uses_GB = .true. |
| 82 |
> |
|
| 83 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 84 |
> |
deallocate(MatchList) |
| 85 |
> |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 86 |
> |
|
| 87 |
> |
!! check to make sure the use_RF setting makes sense |
| 88 |
> |
if (use_RF_f) then |
| 89 |
> |
if (FF_uses_dipoles) then |
| 90 |
> |
FF_uses_RF = .true. |
| 91 |
> |
call initialize_rf() |
| 92 |
> |
else |
| 93 |
> |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 94 |
> |
thisStat = -1 |
| 95 |
> |
return |
| 96 |
> |
endif |
| 97 |
> |
endif |
| 98 |
> |
|
| 99 |
> |
call init_lj_FF(LJ_mix_Policy, my_status) |
| 100 |
|
if (my_status /= 0) then |
| 101 |
|
thisStat = -1 |
| 102 |
|
return |
| 151 |
|
logical :: is_dp_i |
| 152 |
|
integer :: neighborListSize |
| 153 |
|
integer :: listerror, error |
| 154 |
+ |
integer :: localError |
| 155 |
|
|
| 156 |
|
!! initialize local variables |
| 157 |
|
|
| 164 |
|
natoms = nlocal |
| 165 |
|
#endif |
| 166 |
|
|
| 167 |
< |
call getRcut(rcut,rcut2=rcutsq) |
| 167 |
> |
call getRcut(rcut,rc2=rcutsq) |
| 168 |
|
call getRlist(rlist,rlistsq) |
| 169 |
|
|
| 170 |
< |
call check_initialization() |
| 170 |
> |
call check_initialization(localError) |
| 171 |
> |
if ( localError .ne. 0 ) then |
| 172 |
> |
error = -1 |
| 173 |
> |
return |
| 174 |
> |
end if |
| 175 |
|
call zero_work_arrays() |
| 176 |
|
|
| 177 |
|
do_pot = do_pot_c |
| 222 |
|
|
| 223 |
|
inner: do j = 1, ncol |
| 224 |
|
|
| 225 |
< |
if (checkExcludes(i,j)) cycle inner: |
| 225 |
> |
if (checkExcludes(i,j)) cycle inner |
| 226 |
|
|
| 227 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 228 |
|
|
| 286 |
|
|
| 287 |
|
inner: do j = i+1, natoms |
| 288 |
|
|
| 289 |
< |
if (checkExcludes(i,j)) cycle inner: |
| 289 |
> |
if (checkExcludes(i,j)) cycle inner |
| 290 |
|
|
| 291 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 292 |
|
|
| 441 |
|
#endif |
| 442 |
|
|
| 443 |
|
end subroutine do_force_loop |
| 388 |
– |
|
| 389 |
– |
|
| 390 |
– |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 391 |
– |
subroutine do_preForce(updateNlist) |
| 392 |
– |
logical, intent(inout) :: updateNlist |
| 444 |
|
|
| 394 |
– |
|
| 395 |
– |
|
| 396 |
– |
end subroutine do_preForce |
| 397 |
– |
|
| 398 |
– |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 399 |
– |
subroutine do_postForce() |
| 400 |
– |
|
| 401 |
– |
|
| 402 |
– |
|
| 403 |
– |
end subroutine do_postForce |
| 404 |
– |
|
| 445 |
|
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 446 |
|
|
| 447 |
|
real( kind = dp ) :: pot |
| 452 |
|
|
| 453 |
|
logical, intent(inout) :: do_pot, do_stress |
| 454 |
|
integer, intent(in) :: i, j |
| 455 |
< |
real ( kind = dp ), intent(in) :: rijsq |
| 455 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
| 456 |
|
real ( kind = dp ) :: r |
| 457 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 458 |
|
logical :: is_LJ_i, is_LJ_j |
| 537 |
|
|
| 538 |
|
subroutine check_initialization(error) |
| 539 |
|
integer, intent(out) :: error |
| 540 |
< |
|
| 540 |
> |
|
| 541 |
|
error = 0 |
| 542 |
|
! Make sure we are properly initialized. |
| 543 |
< |
if (.not. do_Forces_initialized) then |
| 543 |
> |
if (.not. do_forces_initialized) then |
| 544 |
|
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
| 545 |
|
error = -1 |
| 546 |
|
return |
| 547 |
|
endif |
| 548 |
+ |
|
| 549 |
|
#ifdef IS_MPI |
| 550 |
|
if (.not. isMPISimSet()) then |
| 551 |
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 553 |
|
return |
| 554 |
|
endif |
| 555 |
|
#endif |
| 556 |
< |
|
| 556 |
> |
|
| 557 |
|
return |
| 558 |
|
end subroutine check_initialization |
| 559 |
|
|
| 583 |
|
pot_Col = 0.0_dp |
| 584 |
|
pot_Temp = 0.0_dp |
| 585 |
|
|
| 586 |
+ |
rf_Row = 0.0_dp |
| 587 |
+ |
rf_Col = 0.0_dp |
| 588 |
+ |
rf_Temp = 0.0_dp |
| 589 |
+ |
|
| 590 |
|
#endif |
| 591 |
|
|
| 592 |
+ |
rf = 0.0_dp |
| 593 |
|
tau_Temp = 0.0_dp |
| 594 |
|
virial_Temp = 0.0_dp |
| 595 |
|
|
| 601 |
|
!! Also checks to see if i and j are the same particle. |
| 602 |
|
|
| 603 |
|
function checkExcludes(atom1,atom2) result(do_cycle) |
| 604 |
< |
!--------------- Arguments-------------------------- |
| 559 |
< |
! Index i |
| 604 |
> |
|
| 605 |
|
integer,intent(in) :: atom1 |
| 561 |
– |
! Index j |
| 606 |
|
integer,intent(in), optional :: atom2 |
| 563 |
– |
! Result do_cycle |
| 607 |
|
logical :: do_cycle |
| 608 |
< |
!--------------- Local variables-------------------- |
| 566 |
< |
integer :: tag_i |
| 567 |
< |
integer :: tag_j |
| 608 |
> |
integer :: unique_id_1, unique_id_2 |
| 609 |
|
integer :: i, j |
| 610 |
< |
!--------------- END DECLARATIONS------------------ |
| 610 |
> |
|
| 611 |
|
do_cycle = .false. |
| 612 |
|
|
| 613 |
|
#ifdef IS_MPI |
| 614 |
< |
tag_i = tagRow(atom1) |
| 614 |
> |
unique_id_1 = tagRow(atom1) |
| 615 |
|
#else |
| 616 |
< |
tag_i = tag(atom1) |
| 616 |
> |
unique_id_1 = tag(atom1) |
| 617 |
|
#endif |
| 618 |
|
|
| 619 |
|
!! Check global excludes first |
| 620 |
|
if (.not. present(atom2)) then |
| 621 |
|
do i = 1, nExcludes_global |
| 622 |
< |
if (excludeGlobal(i) == tag_i) then |
| 622 |
> |
if (excludesGlobal(i) == unique_id_1) then |
| 623 |
|
do_cycle = .true. |
| 624 |
|
return |
| 625 |
|
end if |
| 628 |
|
end if |
| 629 |
|
|
| 630 |
|
!! we return if atom2 not present here. |
| 590 |
– |
tag_j = tagColumn(atom2) |
| 631 |
|
|
| 632 |
< |
if (tag_i == tag_j) then |
| 632 |
> |
#ifdef IS_MPI |
| 633 |
> |
unique_id_2 = tagColumn(atom2) |
| 634 |
> |
#else |
| 635 |
> |
unique_id_2 = tag(atom2) |
| 636 |
> |
#endif |
| 637 |
> |
|
| 638 |
> |
if (unique_id_1 == unique_id_2) then |
| 639 |
|
do_cycle = .true. |
| 640 |
|
return |
| 641 |
|
end if |
| 642 |
|
|
| 643 |
< |
if (tag_i < tag_j) then |
| 644 |
< |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 643 |
> |
if (unique_id_1 < unique_id_2) then |
| 644 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) do_cycle = .true. |
| 645 |
|
return |
| 646 |
|
else |
| 647 |
< |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 647 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) do_cycle = .true. |
| 648 |
|
endif |
| 649 |
< |
|
| 649 |
> |
|
| 650 |
|
do i = 1, nExcludes_local |
| 651 |
< |
if ((tag_i == excludesLocal(1,i)) .and. (excludesLocal(2,i) < 0)) then |
| 651 |
> |
if ((unique_id_1 == excludesLocal(1,i)) .and. & |
| 652 |
> |
(excludesLocal(2,i) < 0)) then |
| 653 |
|
do_cycle = .true. |
| 654 |
|
return |
| 655 |
|
end if |
| 656 |
|
end do |
| 657 |
|
|
| 611 |
– |
|
| 658 |
|
end function checkExcludes |
| 659 |
|
|
| 660 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
