| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.44 2005-09-15 22:05:17 gezelter Exp $, $Date: 2005-09-15 22:05:17 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.46 2005-09-18 20:45:38 chrisfen Exp $, $Date: 2005-09-18 20:45:38 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $ |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
module doForces |
| 91 |
|
logical, save :: FF_uses_Dipoles |
| 92 |
|
logical, save :: FF_uses_GayBerne |
| 93 |
|
logical, save :: FF_uses_EAM |
| 94 |
– |
logical, save :: FF_uses_RF |
| 94 |
|
|
| 95 |
|
logical, save :: SIM_uses_DirectionalAtoms |
| 96 |
|
logical, save :: SIM_uses_EAM |
| 98 |
– |
logical, save :: SIM_uses_RF |
| 97 |
|
logical, save :: SIM_requires_postpair_calc |
| 98 |
|
logical, save :: SIM_requires_prepair_calc |
| 99 |
|
logical, save :: SIM_uses_PBC |
| 100 |
|
|
| 101 |
< |
integer, save :: corrMethod |
| 101 |
> |
integer, save :: electrostaticSummationMethod |
| 102 |
|
|
| 103 |
|
public :: init_FF |
| 104 |
|
public :: setDefaultCutoffs |
| 134 |
|
|
| 135 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
| 136 |
|
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
| 139 |
– |
real(kind=dp),save :: rcuti |
| 137 |
|
|
| 138 |
|
contains |
| 139 |
|
|
| 419 |
|
defaultRsw = defRsw |
| 420 |
|
defaultRlist = defRlist |
| 421 |
|
cutoffPolicy = cutPolicy |
| 425 |
– |
rcuti = 1.0_dp / defaultRcut |
| 422 |
|
end subroutine setDefaultCutoffs |
| 423 |
|
|
| 424 |
|
subroutine setCutoffPolicy(cutPolicy) |
| 435 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 436 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 437 |
|
SIM_uses_PBC = SimUsesPBC() |
| 442 |
– |
SIM_uses_RF = SimUsesRF() |
| 438 |
|
|
| 439 |
|
haveSIMvariables = .true. |
| 440 |
|
|
| 501 |
|
end subroutine doReadyCheck |
| 502 |
|
|
| 503 |
|
|
| 504 |
< |
subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat) |
| 504 |
> |
subroutine init_FF(thisESM, thisStat) |
| 505 |
|
|
| 506 |
< |
logical, intent(in) :: use_RF |
| 512 |
< |
integer, intent(in) :: correctionMethod |
| 506 |
> |
integer, intent(in) :: thisESM |
| 507 |
|
real(kind=dp), intent(in) :: dampingAlpha |
| 508 |
|
integer, intent(out) :: thisStat |
| 509 |
|
integer :: my_status, nMatches |
| 513 |
|
!! assume things are copacetic, unless they aren't |
| 514 |
|
thisStat = 0 |
| 515 |
|
|
| 516 |
< |
!! Fortran's version of a cast: |
| 523 |
< |
FF_uses_RF = use_RF |
| 516 |
> |
electrostaticSummationMethod = thisESM |
| 517 |
|
|
| 525 |
– |
|
| 518 |
|
!! init_FF is called *after* all of the atom types have been |
| 519 |
|
!! defined in atype_module using the new_atype subroutine. |
| 520 |
|
!! |
| 544 |
|
|
| 545 |
|
haveSaneForceField = .true. |
| 546 |
|
|
| 547 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
| 547 |
> |
!! check to make sure the reaction field setting makes sense |
| 548 |
|
|
| 549 |
|
if (FF_uses_Dipoles) then |
| 550 |
< |
if (FF_uses_RF) then |
| 550 |
> |
if (electrostaticSummationMethod == 3) then |
| 551 |
|
dielect = getDielect() |
| 552 |
|
call initialize_rf(dielect) |
| 553 |
|
endif |
| 554 |
|
else |
| 555 |
< |
if ((corrMethod == 3) .or. FF_uses_RF) then |
| 555 |
> |
if (electrostaticSummationMethod == 3) then |
| 556 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 557 |
|
thisStat = -1 |
| 558 |
|
haveSaneForceField = .false. |
| 970 |
|
|
| 971 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 972 |
|
|
| 973 |
< |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
| 973 |
> |
if (electrostaticSummationMethod == 3) then |
| 974 |
|
|
| 975 |
|
#ifdef IS_MPI |
| 976 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1078 |
|
|
| 1079 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1080 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1081 |
< |
pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
| 1081 |
> |
pot, eFrame, f, t, do_pot) |
| 1082 |
|
|
| 1083 |
< |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
| 1083 |
> |
if (electrostaticSummationMethod == 3) then |
| 1084 |
|
|
| 1085 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
| 1086 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
| 1362 |
|
|
| 1363 |
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1364 |
|
logical :: doesit |
| 1365 |
< |
doesit = FF_uses_RF |
| 1374 |
< |
if (corrMethod == 3) doesit = .true. |
| 1365 |
> |
if (electrostaticSummationMethod == 3) doesit = .true. |
| 1366 |
|
end function FF_RequiresPostpairCalc |
| 1367 |
|
|
| 1368 |
|
#ifdef PROFILE |
