45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.45 2005-09-16 20:36:55 chrisfen Exp $, $Date: 2005-09-16 20:36:55 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
74 |
|
#define __FORTRAN90 |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
|
#include "UseTheForce/fCutoffPolicy.h" |
77 |
– |
#include "UseTheForce/fCoulombicCorrection.h" |
77 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
|
|
79 |
|
|
91 |
|
logical, save :: FF_uses_Dipoles |
92 |
|
logical, save :: FF_uses_GayBerne |
93 |
|
logical, save :: FF_uses_EAM |
95 |
– |
logical, save :: FF_uses_RF |
94 |
|
|
95 |
|
logical, save :: SIM_uses_DirectionalAtoms |
96 |
|
logical, save :: SIM_uses_EAM |
99 |
– |
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 |
133 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
134 |
|
|
135 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
139 |
– |
integer, save :: coulombicCorrection = NONE |
136 |
|
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
137 |
|
real(kind=dp),save :: rcuti |
138 |
|
|
437 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
438 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
439 |
|
SIM_uses_PBC = SimUsesPBC() |
444 |
– |
SIM_uses_RF = SimUsesRF() |
440 |
|
|
441 |
|
haveSIMvariables = .true. |
442 |
|
|
503 |
|
end subroutine doReadyCheck |
504 |
|
|
505 |
|
|
506 |
< |
subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat) |
506 |
> |
subroutine init_FF(thisESM, dampingAlpha, thisStat) |
507 |
|
|
508 |
< |
logical, intent(in) :: use_RF |
514 |
< |
integer, intent(in) :: correctionMethod |
508 |
> |
integer, intent(in) :: thisESM |
509 |
|
real(kind=dp), intent(in) :: dampingAlpha |
510 |
|
integer, intent(out) :: thisStat |
511 |
|
integer :: my_status, nMatches |
515 |
|
!! assume things are copacetic, unless they aren't |
516 |
|
thisStat = 0 |
517 |
|
|
518 |
< |
!! Fortran's version of a cast: |
525 |
< |
FF_uses_RF = use_RF |
518 |
> |
electrostaticSummationMethod = thisESM |
519 |
|
|
527 |
– |
!! set the electrostatic correction method |
528 |
– |
select case(coulombicCorrection) |
529 |
– |
case(NONE) |
530 |
– |
corrMethod = 0 |
531 |
– |
case(UNDAMPED_WOLF) |
532 |
– |
corrMethod = 1 |
533 |
– |
case(WOLF) |
534 |
– |
corrMethod = 2 |
535 |
– |
case (REACTION_FIELD) |
536 |
– |
corrMethod = 3 |
537 |
– |
case default |
538 |
– |
call handleError("init_FF", "Unknown Coulombic Correction Method") |
539 |
– |
return |
540 |
– |
end select |
541 |
– |
|
520 |
|
!! init_FF is called *after* all of the atom types have been |
521 |
|
!! defined in atype_module using the new_atype subroutine. |
522 |
|
!! |
546 |
|
|
547 |
|
haveSaneForceField = .true. |
548 |
|
|
549 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
549 |
> |
!! check to make sure the reaction field setting makes sense |
550 |
|
|
551 |
|
if (FF_uses_Dipoles) then |
552 |
< |
if (FF_uses_RF) then |
552 |
> |
if (electrostaticSummationMethod == 3) then |
553 |
|
dielect = getDielect() |
554 |
|
call initialize_rf(dielect) |
555 |
|
endif |
556 |
|
else |
557 |
< |
if ((corrMethod == 3) .or. FF_uses_RF) then |
557 |
> |
if (electrostaticSummationMethod == 3) then |
558 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
559 |
|
thisStat = -1 |
560 |
|
haveSaneForceField = .false. |
972 |
|
|
973 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
974 |
|
|
975 |
< |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
975 |
> |
if (electrostaticSummationMethod == 3) then |
976 |
|
|
977 |
|
#ifdef IS_MPI |
978 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1080 |
|
|
1081 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1082 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1083 |
< |
pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
1083 |
> |
pot, eFrame, f, t, do_pot) |
1084 |
|
|
1085 |
< |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
1085 |
> |
if (electrostaticSummationMethod == 3) then |
1086 |
|
|
1087 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1088 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1364 |
|
|
1365 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1366 |
|
logical :: doesit |
1367 |
< |
doesit = FF_uses_RF |
1390 |
< |
if (corrMethod == 3) doesit = .true. |
1367 |
> |
if (electrostaticSummationMethod == 3) doesit = .true. |
1368 |
|
end function FF_RequiresPostpairCalc |
1369 |
|
|
1370 |
|
#ifdef PROFILE |