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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.21 2005-06-27 22:21:37 chuckv Exp $, $Date: 2005-06-27 22:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
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!! @version $Id: doForces.F90,v 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
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module doForces |
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logical, save :: haveRlist = .false. |
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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– |
logical, save :: havePropertyMap = .false. |
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logical, save :: haveSaneForceField = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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integer :: nLoops |
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#endif |
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|
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– |
type :: Properties |
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logical :: is_Directional = .false. |
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logical :: is_LennardJones = .false. |
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logical :: is_Electrostatic = .false. |
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logical :: is_Charge = .false. |
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logical :: is_Dipole = .false. |
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logical :: is_Quadrupole = .false. |
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logical :: is_Sticky = .false. |
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logical :: is_StickyPower = .false. |
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logical :: is_GayBerne = .false. |
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logical :: is_EAM = .false. |
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logical :: is_Shape = .false. |
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logical :: is_FLARB = .false. |
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end type Properties |
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type(Properties), dimension(:),allocatable :: PropertyMap |
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type, public :: Interaction |
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integer :: InteractionHash |
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real(kind=dp) :: rCut |
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end type Interaction |
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type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
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type(Interaction), dimension(:,:),allocatable :: InteractionMap |
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!public :: addInteraction |
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!public :: setInteractionHash |
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!public :: getInteractionHash |
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public :: createInteractionMap |
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contains |
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call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
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if (i_is_LJ .and. j_is_LJ) then |
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iHash = ior(iHash, LJ_PAIR) |
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iHash = ior(iHash, LJ_PAIR) |
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endif |
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if (i_is_Elect .and. j_is_Elect) then |
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iHash = ior(iHash, ELECTROSTATIC_PAIR) |
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endif |
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|
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if (i_is_Sticky .and. j_is_Sticky) then |
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iHash = ior(iHash, STICKY_PAIR) |
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endif |
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if (i_is_StickyP .and. j_is_StickyP) then |
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iHash = ior(iHash, STICKYPOWER_PAIR) |
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endif |
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if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR) |
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if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR) |
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if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR) |
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> |
if (i_is_EAM .and. j_is_EAM) then |
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iHash = ior(iHash, EAM_PAIR) |
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endif |
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if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
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if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
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!!$ |
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!!$ end subroutine setRlistDF |
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subroutine createPropertyMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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logical :: thisProperty |
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real (kind=DP) :: thisDPproperty |
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status = 0 |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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|
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if (.not. allocated(PropertyMap)) then |
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allocate(PropertyMap(nAtypes)) |
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endif |
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|
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_Directional", thisProperty) |
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PropertyMap(i)%is_Directional = thisProperty |
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|
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call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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PropertyMap(i)%is_LennardJones = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
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PropertyMap(i)%is_Electrostatic = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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PropertyMap(i)%is_Charge = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
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PropertyMap(i)%is_Dipole = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
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PropertyMap(i)%is_Quadrupole = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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|
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call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
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PropertyMap(i)%is_StickyPower = thisProperty |
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|
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call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
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PropertyMap(i)%is_GayBerne = thisProperty |
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|
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call getElementProperty(atypes, i, "is_EAM", thisProperty) |
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PropertyMap(i)%is_EAM = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Shape", thisProperty) |
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PropertyMap(i)%is_Shape = thisProperty |
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|
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call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
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PropertyMap(i)%is_FLARB = thisProperty |
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end do |
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havePropertyMap = .true. |
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end subroutine createPropertyMap |
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|
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subroutine setSimVariables() |
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SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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SIM_uses_LennardJones = SimUsesLennardJones() |
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error = 0 |
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| 291 |
< |
if (.not. havePropertyMap) then |
| 291 |
> |
if (.not. haveInteractionMap) then |
| 292 |
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myStatus = 0 |
| 294 |
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< |
call createPropertyMap(myStatus) |
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> |
call createInteractionMap(myStatus) |
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if (myStatus .ne. 0) then |
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< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
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> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
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error = -1 |
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return |
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endif |
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#else |
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me_i = atid(i) |
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#endif |
| 900 |
< |
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| 901 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
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> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 901 |
> |
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> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
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mu_i = getDipoleMoment(me_i) |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, eFrame, f, t, do_pot) |
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if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
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< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 995 |
< |
PropertyMap(me_j)%is_Dipole) then |
| 996 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 997 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
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< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
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< |
endif |
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< |
endif |
| 993 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 994 |
> |
|
| 995 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
| 996 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 997 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
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endif |
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+ |
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| 1000 |
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endif |
| 1001 |
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| 1002 |
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if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
