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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 1.25 2005-07-29 17:34:06 tim Exp $, $Date: 2005-07-29 17:34:06 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ |
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> |
!! @version $Id: doForces.F90,v 1.50 2005-10-04 19:32:58 chrisfen Exp $, $Date: 2005-10-04 19:32:58 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $ |
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module doForces |
| 58 |
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use lj |
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use sticky |
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use electrostatic_module |
| 61 |
< |
use reaction_field |
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> |
use reaction_field_module |
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use gb_pair |
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use shapes |
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use vector_class |
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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+ |
#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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+ |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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|
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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 :: haveSaneForceField = .false. |
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< |
logical, save :: haveInteractionMap = .false. |
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> |
logical, save :: haveInteractionHash = .false. |
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> |
logical, save :: haveGtypeCutoffMap = .false. |
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> |
logical, save :: haveDefaultCutoffs = .false. |
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> |
logical, save :: haveRlist = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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– |
logical, save :: FF_uses_LennardJones |
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– |
logical, save :: FF_uses_Electrostatics |
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– |
logical, save :: FF_uses_Charges |
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logical, save :: FF_uses_Dipoles |
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– |
logical, save :: FF_uses_Quadrupoles |
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– |
logical, save :: FF_uses_Sticky |
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– |
logical, save :: FF_uses_StickyPower |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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– |
logical, save :: FF_uses_Shapes |
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– |
logical, save :: FF_uses_FLARB |
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– |
logical, save :: FF_uses_RF |
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|
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logical, save :: SIM_uses_DirectionalAtoms |
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– |
logical, save :: SIM_uses_LennardJones |
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– |
logical, save :: SIM_uses_Electrostatics |
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– |
logical, save :: SIM_uses_Charges |
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– |
logical, save :: SIM_uses_Dipoles |
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– |
logical, save :: SIM_uses_Quadrupoles |
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– |
logical, save :: SIM_uses_Sticky |
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– |
logical, save :: SIM_uses_StickyPower |
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– |
logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
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– |
logical, save :: SIM_uses_Shapes |
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– |
logical, save :: SIM_uses_FLARB |
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– |
logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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– |
logical, save :: SIM_uses_molecular_cutoffs |
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|
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< |
!!!GO AWAY--------- |
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< |
!!!!!real(kind=dp), save :: rlist, rlistsq |
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> |
integer, save :: electrostaticSummationMethod |
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|
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public :: init_FF |
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+ |
public :: setDefaultCutoffs |
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public :: do_force_loop |
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< |
! public :: setRlistDF |
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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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< |
public :: createRcuts |
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> |
public :: createInteractionHash |
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> |
public :: createGtypeCutoffMap |
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> |
public :: getStickyCut |
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> |
public :: getStickyPowerCut |
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> |
public :: getGayBerneCut |
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> |
public :: getEAMCut |
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> |
public :: getShapeCut |
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#ifdef PROFILE |
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public :: getforcetime |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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– |
|
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– |
type, public :: Interaction |
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– |
integer :: InteractionHash |
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– |
real(kind=dp) :: rList = 0.0_dp |
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– |
real(kind=dp) :: rListSq = 0.0_dp |
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– |
end type Interaction |
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< |
type(Interaction), dimension(:,:),allocatable :: InteractionMap |
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< |
|
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> |
!! Variables for cutoff mapping and interaction mapping |
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> |
! Bit hash to determine pair-pair interactions. |
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> |
integer, dimension(:,:), allocatable :: InteractionHash |
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> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
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> |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
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> |
integer, dimension(:), allocatable :: groupToGtype |
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> |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
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> |
type ::gtypeCutoffs |
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> |
real(kind=dp) :: rcut |
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> |
real(kind=dp) :: rcutsq |
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> |
real(kind=dp) :: rlistsq |
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> |
end type gtypeCutoffs |
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> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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+ |
real(kind=dp),save :: listSkin |
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contains |
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< |
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< |
subroutine createInteractionMap(status) |
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> |
subroutine createInteractionHash(status) |
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integer :: nAtypes |
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integer, intent(out) :: status |
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integer :: i |
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integer :: j |
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< |
integer :: ihash |
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< |
real(kind=dp) :: myRcut |
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> |
integer :: iHash |
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!! Test Types |
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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< |
|
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< |
status = 0 |
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< |
|
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> |
real(kind=dp) :: myRcut |
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> |
|
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> |
status = 0 |
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> |
|
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if (.not. associated(atypes)) then |
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< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
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> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
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status = -1 |
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return |
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endif |
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return |
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end if |
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|
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< |
if (.not. allocated(InteractionMap)) then |
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< |
allocate(InteractionMap(nAtypes,nAtypes)) |
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> |
if (.not. allocated(InteractionHash)) then |
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> |
allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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+ |
|
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+ |
if (.not. allocated(atypeMaxCutoff)) then |
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+ |
allocate(atypeMaxCutoff(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_LennardJones", i_is_LJ) |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
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< |
InteractionMap(i,j)%InteractionHash = iHash |
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< |
InteractionMap(j,i)%InteractionHash = iHash |
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> |
InteractionHash(i,j) = iHash |
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> |
InteractionHash(j,i) = iHash |
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end do |
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end do |
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< |
haveInteractionMap = .true. |
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< |
end subroutine createInteractionMap |
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> |
haveInteractionHash = .true. |
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> |
end subroutine createInteractionHash |
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|
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< |
! Query each potential and return the cutoff for that potential. We build the neighbor list based on the largest cutoff value for that atype. Each potential can decide whether to calculate the force for that atype based upon it's own cutoff. |
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< |
subroutine createRcuts(defaultRList,stat) |
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< |
real(kind=dp), intent(in), optional :: defaultRList |
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< |
integer :: iMap |
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< |
integer :: map_i,map_j |
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< |
real(kind=dp) :: thisRCut = 0.0_dp |
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< |
real(kind=dp) :: actualCutoff = 0.0_dp |
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< |
integer, intent(out) :: stat |
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< |
integer :: nAtypes |
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< |
integer :: myStatus |
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> |
subroutine createGtypeCutoffMap(stat) |
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|
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< |
stat = 0 |
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< |
if (.not. haveInteractionMap) then |
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> |
integer, intent(out), optional :: stat |
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> |
logical :: i_is_LJ |
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> |
logical :: i_is_Elect |
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> |
logical :: i_is_Sticky |
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> |
logical :: i_is_StickyP |
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> |
logical :: i_is_GB |
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> |
logical :: i_is_EAM |
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> |
logical :: i_is_Shape |
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> |
logical :: GtypeFound |
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|
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< |
call createInteractionMap(myStatus) |
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> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
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> |
integer :: nGroupsInRow |
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> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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> |
real(kind=dp) :: biggestAtypeCutoff |
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|
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+ |
stat = 0 |
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+ |
if (.not. haveInteractionHash) then |
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+ |
call createInteractionHash(myStatus) |
| 271 |
|
if (myStatus .ne. 0) then |
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< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
| 272 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
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|
stat = -1 |
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return |
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endif |
| 276 |
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endif |
| 277 |
< |
|
| 278 |
< |
|
| 279 |
< |
nAtypes = getSize(atypes) |
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< |
!! If we pass a default rcut, set all atypes to that cutoff distance |
| 281 |
< |
if(present(defaultRList)) then |
| 282 |
< |
InteractionMap(:,:)%rList = defaultRList |
| 283 |
< |
InteractionMap(:,:)%rListSq = defaultRList*defaultRList |
| 284 |
< |
haveRlist = .true. |
| 285 |
< |
return |
| 286 |
< |
end if |
| 287 |
< |
|
| 288 |
< |
do map_i = 1,nAtypes |
| 289 |
< |
do map_j = map_i,nAtypes |
| 290 |
< |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
| 277 |
> |
#ifdef IS_MPI |
| 278 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 279 |
> |
#endif |
| 280 |
> |
nAtypes = getSize(atypes) |
| 281 |
> |
! Set all of the initial cutoffs to zero. |
| 282 |
> |
atypeMaxCutoff = 0.0_dp |
| 283 |
> |
do i = 1, nAtypes |
| 284 |
> |
if (SimHasAtype(i)) then |
| 285 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 286 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 287 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 288 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 289 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 290 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 291 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 292 |
|
|
| 293 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 294 |
< |
! thisRCut = getLJCutOff(map_i,map_j) |
| 295 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 293 |
> |
|
| 294 |
> |
if (haveDefaultCutoffs) then |
| 295 |
> |
atypeMaxCutoff(i) = defaultRcut |
| 296 |
> |
else |
| 297 |
> |
if (i_is_LJ) then |
| 298 |
> |
thisRcut = getSigma(i) * 2.5_dp |
| 299 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 300 |
> |
endif |
| 301 |
> |
if (i_is_Elect) then |
| 302 |
> |
thisRcut = defaultRcut |
| 303 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 304 |
> |
endif |
| 305 |
> |
if (i_is_Sticky) then |
| 306 |
> |
thisRcut = getStickyCut(i) |
| 307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 308 |
> |
endif |
| 309 |
> |
if (i_is_StickyP) then |
| 310 |
> |
thisRcut = getStickyPowerCut(i) |
| 311 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 312 |
> |
endif |
| 313 |
> |
if (i_is_GB) then |
| 314 |
> |
thisRcut = getGayBerneCut(i) |
| 315 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 316 |
> |
endif |
| 317 |
> |
if (i_is_EAM) then |
| 318 |
> |
thisRcut = getEAMCut(i) |
| 319 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 320 |
> |
endif |
| 321 |
> |
if (i_is_Shape) then |
| 322 |
> |
thisRcut = getShapeCut(i) |
| 323 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 324 |
> |
endif |
| 325 |
|
endif |
| 326 |
|
|
| 296 |
– |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 297 |
– |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
| 298 |
– |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 299 |
– |
endif |
| 327 |
|
|
| 328 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 329 |
< |
! thisRCut = getStickyCutOff(map_i,map_j) |
| 330 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 304 |
< |
endif |
| 305 |
< |
|
| 306 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 307 |
< |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
| 308 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 309 |
< |
endif |
| 310 |
< |
|
| 311 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 312 |
< |
! thisRCut = getGayberneCutOff(map_i,map_j) |
| 313 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 314 |
< |
endif |
| 315 |
< |
|
| 316 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 317 |
< |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
| 318 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 319 |
< |
endif |
| 320 |
< |
|
| 321 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 322 |
< |
! thisRCut = getEAMCutOff(map_i,map_j) |
| 323 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 324 |
< |
endif |
| 325 |
< |
|
| 326 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 327 |
< |
! thisRCut = getShapeCutOff(map_i,map_j) |
| 328 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 329 |
< |
endif |
| 330 |
< |
|
| 331 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 332 |
< |
! thisRCut = getShapeLJCutOff(map_i,map_j) |
| 333 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 334 |
< |
endif |
| 335 |
< |
InteractionMap(map_i, map_j)%rList = actualCutoff |
| 336 |
< |
InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff |
| 337 |
< |
end do |
| 338 |
< |
end do |
| 339 |
< |
haveRlist = .true. |
| 340 |
< |
end subroutine createRcuts |
| 328 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
| 329 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
| 330 |
> |
endif |
| 331 |
|
|
| 332 |
< |
|
| 333 |
< |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
| 334 |
< |
!!$ subroutine setRlistDF( this_rlist ) |
| 335 |
< |
!!$ |
| 336 |
< |
!!$ real(kind=dp) :: this_rlist |
| 337 |
< |
!!$ |
| 338 |
< |
!!$ rlist = this_rlist |
| 339 |
< |
!!$ rlistsq = rlist * rlist |
| 340 |
< |
!!$ |
| 341 |
< |
!!$ haveRlist = .true. |
| 342 |
< |
!!$ |
| 343 |
< |
!!$ end subroutine setRlistDF |
| 332 |
> |
endif |
| 333 |
> |
enddo |
| 334 |
> |
|
| 335 |
> |
nGroupTypes = 0 |
| 336 |
> |
|
| 337 |
> |
istart = 1 |
| 338 |
> |
#ifdef IS_MPI |
| 339 |
> |
iend = nGroupsInRow |
| 340 |
> |
#else |
| 341 |
> |
iend = nGroups |
| 342 |
> |
#endif |
| 343 |
> |
|
| 344 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 345 |
> |
if(.not.allocated(groupToGtype)) then |
| 346 |
> |
allocate(groupToGtype(iend)) |
| 347 |
> |
allocate(groupMaxCutoff(iend)) |
| 348 |
> |
allocate(gtypeMaxCutoff(iend)) |
| 349 |
> |
groupMaxCutoff = 0.0_dp |
| 350 |
> |
gtypeMaxCutoff = 0.0_dp |
| 351 |
> |
endif |
| 352 |
> |
!! first we do a single loop over the cutoff groups to find the |
| 353 |
> |
!! largest cutoff for any atypes present in this group. We also |
| 354 |
> |
!! create gtypes at this point. |
| 355 |
> |
|
| 356 |
> |
tol = 1.0d-6 |
| 357 |
> |
|
| 358 |
> |
do i = istart, iend |
| 359 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 360 |
> |
groupMaxCutoff(i) = 0.0_dp |
| 361 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 362 |
> |
atom1 = groupListRow(ia) |
| 363 |
> |
#ifdef IS_MPI |
| 364 |
> |
me_i = atid_row(atom1) |
| 365 |
> |
#else |
| 366 |
> |
me_i = atid(atom1) |
| 367 |
> |
#endif |
| 368 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 369 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 370 |
> |
endif |
| 371 |
> |
enddo |
| 372 |
|
|
| 373 |
+ |
if (nGroupTypes.eq.0) then |
| 374 |
+ |
nGroupTypes = nGroupTypes + 1 |
| 375 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 376 |
+ |
groupToGtype(i) = nGroupTypes |
| 377 |
+ |
else |
| 378 |
+ |
GtypeFound = .false. |
| 379 |
+ |
do g = 1, nGroupTypes |
| 380 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
| 381 |
+ |
groupToGtype(i) = g |
| 382 |
+ |
GtypeFound = .true. |
| 383 |
+ |
endif |
| 384 |
+ |
enddo |
| 385 |
+ |
if (.not.GtypeFound) then |
| 386 |
+ |
nGroupTypes = nGroupTypes + 1 |
| 387 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 388 |
+ |
groupToGtype(i) = nGroupTypes |
| 389 |
+ |
endif |
| 390 |
+ |
endif |
| 391 |
+ |
enddo |
| 392 |
|
|
| 393 |
+ |
!! allocate the gtypeCutoffMap here. |
| 394 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 395 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 396 |
+ |
!! map between groups of two types |
| 397 |
+ |
|
| 398 |
+ |
do i = 1, nGroupTypes |
| 399 |
+ |
do j = 1, nGroupTypes |
| 400 |
+ |
|
| 401 |
+ |
select case(cutoffPolicy) |
| 402 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
| 403 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
| 404 |
+ |
case(MIX_CUTOFF_POLICY) |
| 405 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 406 |
+ |
case(MAX_CUTOFF_POLICY) |
| 407 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 408 |
+ |
case default |
| 409 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 410 |
+ |
return |
| 411 |
+ |
end select |
| 412 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 413 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 414 |
+ |
skin = defaultRlist - defaultRcut |
| 415 |
+ |
listSkin = skin ! set neighbor list skin thickness |
| 416 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 417 |
+ |
|
| 418 |
+ |
! sanity check |
| 419 |
+ |
|
| 420 |
+ |
if (haveDefaultCutoffs) then |
| 421 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
| 422 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
| 423 |
+ |
endif |
| 424 |
+ |
endif |
| 425 |
+ |
enddo |
| 426 |
+ |
enddo |
| 427 |
+ |
|
| 428 |
+ |
haveGtypeCutoffMap = .true. |
| 429 |
+ |
end subroutine createGtypeCutoffMap |
| 430 |
+ |
|
| 431 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 432 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 433 |
+ |
integer, intent(in) :: cutPolicy |
| 434 |
+ |
|
| 435 |
+ |
defaultRcut = defRcut |
| 436 |
+ |
defaultRsw = defRsw |
| 437 |
+ |
defaultRlist = defRlist |
| 438 |
+ |
cutoffPolicy = cutPolicy |
| 439 |
+ |
|
| 440 |
+ |
haveDefaultCutoffs = .true. |
| 441 |
+ |
end subroutine setDefaultCutoffs |
| 442 |
+ |
|
| 443 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
| 444 |
+ |
|
| 445 |
+ |
integer, intent(in) :: cutPolicy |
| 446 |
+ |
cutoffPolicy = cutPolicy |
| 447 |
+ |
call createGtypeCutoffMap() |
| 448 |
+ |
end subroutine setCutoffPolicy |
| 449 |
+ |
|
| 450 |
+ |
|
| 451 |
|
subroutine setSimVariables() |
| 452 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 358 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
| 359 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
| 360 |
– |
SIM_uses_Charges = SimUsesCharges() |
| 361 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
| 362 |
– |
SIM_uses_Sticky = SimUsesSticky() |
| 363 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
| 364 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
| 453 |
|
SIM_uses_EAM = SimUsesEAM() |
| 366 |
– |
SIM_uses_Shapes = SimUsesShapes() |
| 367 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
| 368 |
– |
SIM_uses_RF = SimUsesRF() |
| 454 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 455 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 456 |
|
SIM_uses_PBC = SimUsesPBC() |
| 467 |
|
|
| 468 |
|
error = 0 |
| 469 |
|
|
| 470 |
< |
if (.not. haveInteractionMap) then |
| 470 |
> |
if (.not. haveInteractionHash) then |
| 471 |
> |
myStatus = 0 |
| 472 |
> |
call createInteractionHash(myStatus) |
| 473 |
> |
if (myStatus .ne. 0) then |
| 474 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 475 |
> |
error = -1 |
| 476 |
> |
return |
| 477 |
> |
endif |
| 478 |
> |
endif |
| 479 |
|
|
| 480 |
< |
myStatus = 0 |
| 481 |
< |
|
| 482 |
< |
call createInteractionMap(myStatus) |
| 390 |
< |
|
| 480 |
> |
if (.not. haveGtypeCutoffMap) then |
| 481 |
> |
myStatus = 0 |
| 482 |
> |
call createGtypeCutoffMap(myStatus) |
| 483 |
|
if (myStatus .ne. 0) then |
| 484 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
| 484 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
| 485 |
|
error = -1 |
| 486 |
|
return |
| 487 |
|
endif |
| 491 |
|
call setSimVariables() |
| 492 |
|
endif |
| 493 |
|
|
| 494 |
< |
if (.not. haveRlist) then |
| 495 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 496 |
< |
error = -1 |
| 497 |
< |
return |
| 498 |
< |
endif |
| 494 |
> |
! if (.not. haveRlist) then |
| 495 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 496 |
> |
! error = -1 |
| 497 |
> |
! return |
| 498 |
> |
! endif |
| 499 |
|
|
| 500 |
|
if (.not. haveNeighborList) then |
| 501 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 520 |
|
end subroutine doReadyCheck |
| 521 |
|
|
| 522 |
|
|
| 523 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 523 |
> |
subroutine init_FF(thisESM, thisStat) |
| 524 |
|
|
| 525 |
< |
logical, intent(in) :: use_RF_c |
| 434 |
< |
|
| 525 |
> |
integer, intent(in) :: thisESM |
| 526 |
|
integer, intent(out) :: thisStat |
| 527 |
|
integer :: my_status, nMatches |
| 528 |
|
integer, pointer :: MatchList(:) => null() |
| 531 |
|
!! assume things are copacetic, unless they aren't |
| 532 |
|
thisStat = 0 |
| 533 |
|
|
| 534 |
< |
!! Fortran's version of a cast: |
| 444 |
< |
FF_uses_RF = use_RF_c |
| 534 |
> |
electrostaticSummationMethod = thisESM |
| 535 |
|
|
| 536 |
|
!! init_FF is called *after* all of the atom types have been |
| 537 |
|
!! defined in atype_module using the new_atype subroutine. |
| 540 |
|
!! interactions are used by the force field. |
| 541 |
|
|
| 542 |
|
FF_uses_DirectionalAtoms = .false. |
| 453 |
– |
FF_uses_LennardJones = .false. |
| 454 |
– |
FF_uses_Electrostatics = .false. |
| 455 |
– |
FF_uses_Charges = .false. |
| 543 |
|
FF_uses_Dipoles = .false. |
| 457 |
– |
FF_uses_Sticky = .false. |
| 458 |
– |
FF_uses_StickyPower = .false. |
| 544 |
|
FF_uses_GayBerne = .false. |
| 545 |
|
FF_uses_EAM = .false. |
| 461 |
– |
FF_uses_Shapes = .false. |
| 462 |
– |
FF_uses_FLARB = .false. |
| 546 |
|
|
| 547 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 548 |
|
nMatches, MatchList) |
| 549 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
| 467 |
– |
|
| 468 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 469 |
– |
nMatches, MatchList) |
| 470 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
| 471 |
– |
|
| 472 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
| 473 |
– |
nMatches, MatchList) |
| 474 |
– |
if (nMatches .gt. 0) then |
| 475 |
– |
FF_uses_Electrostatics = .true. |
| 476 |
– |
endif |
| 550 |
|
|
| 478 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
| 479 |
– |
nMatches, MatchList) |
| 480 |
– |
if (nMatches .gt. 0) then |
| 481 |
– |
FF_uses_Charges = .true. |
| 482 |
– |
FF_uses_Electrostatics = .true. |
| 483 |
– |
endif |
| 484 |
– |
|
| 551 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 552 |
|
nMatches, MatchList) |
| 553 |
< |
if (nMatches .gt. 0) then |
| 488 |
< |
FF_uses_Dipoles = .true. |
| 489 |
< |
FF_uses_Electrostatics = .true. |
| 490 |
< |
FF_uses_DirectionalAtoms = .true. |
| 491 |
< |
endif |
| 492 |
< |
|
| 493 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
| 494 |
< |
nMatches, MatchList) |
| 495 |
< |
if (nMatches .gt. 0) then |
| 496 |
< |
FF_uses_Quadrupoles = .true. |
| 497 |
< |
FF_uses_Electrostatics = .true. |
| 498 |
< |
FF_uses_DirectionalAtoms = .true. |
| 499 |
< |
endif |
| 500 |
< |
|
| 501 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 502 |
< |
MatchList) |
| 503 |
< |
if (nMatches .gt. 0) then |
| 504 |
< |
FF_uses_Sticky = .true. |
| 505 |
< |
FF_uses_DirectionalAtoms = .true. |
| 506 |
< |
endif |
| 507 |
< |
|
| 508 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
| 509 |
< |
MatchList) |
| 510 |
< |
if (nMatches .gt. 0) then |
| 511 |
< |
FF_uses_StickyPower = .true. |
| 512 |
< |
FF_uses_DirectionalAtoms = .true. |
| 513 |
< |
endif |
| 553 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
| 554 |
|
|
| 555 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 556 |
|
nMatches, MatchList) |
| 557 |
< |
if (nMatches .gt. 0) then |
| 518 |
< |
FF_uses_GayBerne = .true. |
| 519 |
< |
FF_uses_DirectionalAtoms = .true. |
| 520 |
< |
endif |
| 557 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
| 558 |
|
|
| 559 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 560 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 561 |
|
|
| 525 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 526 |
– |
nMatches, MatchList) |
| 527 |
– |
if (nMatches .gt. 0) then |
| 528 |
– |
FF_uses_Shapes = .true. |
| 529 |
– |
FF_uses_DirectionalAtoms = .true. |
| 530 |
– |
endif |
| 562 |
|
|
| 532 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 533 |
– |
nMatches, MatchList) |
| 534 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 535 |
– |
|
| 536 |
– |
!! Assume sanity (for the sake of argument) |
| 563 |
|
haveSaneForceField = .true. |
| 564 |
|
|
| 565 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
| 565 |
> |
!! check to make sure the reaction field setting makes sense |
| 566 |
|
|
| 567 |
< |
if (FF_uses_dipoles) then |
| 568 |
< |
if (FF_uses_RF) then |
| 567 |
> |
if (FF_uses_Dipoles) then |
| 568 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 569 |
|
dielect = getDielect() |
| 570 |
|
call initialize_rf(dielect) |
| 571 |
|
endif |
| 572 |
|
else |
| 573 |
< |
if (FF_uses_RF) then |
| 573 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 574 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 575 |
|
thisStat = -1 |
| 576 |
|
haveSaneForceField = .false. |
| 577 |
|
return |
| 578 |
|
endif |
| 579 |
|
endif |
| 554 |
– |
|
| 555 |
– |
!sticky module does not contain check_sticky_FF anymore |
| 556 |
– |
!if (FF_uses_sticky) then |
| 557 |
– |
! call check_sticky_FF(my_status) |
| 558 |
– |
! if (my_status /= 0) then |
| 559 |
– |
! thisStat = -1 |
| 560 |
– |
! haveSaneForceField = .false. |
| 561 |
– |
! return |
| 562 |
– |
! end if |
| 563 |
– |
!endif |
| 580 |
|
|
| 581 |
|
if (FF_uses_EAM) then |
| 582 |
|
call init_EAM_FF(my_status) |
| 597 |
|
endif |
| 598 |
|
endif |
| 599 |
|
|
| 584 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 585 |
– |
endif |
| 586 |
– |
|
| 600 |
|
if (.not. haveNeighborList) then |
| 601 |
|
!! Create neighbor lists |
| 602 |
|
call expandNeighborList(nLocal, my_status) |
| 660 |
|
integer :: localError |
| 661 |
|
integer :: propPack_i, propPack_j |
| 662 |
|
integer :: loopStart, loopEnd, loop |
| 663 |
< |
integer :: iMap |
| 664 |
< |
real(kind=dp) :: listSkin = 1.0 |
| 663 |
> |
integer :: iHash |
| 664 |
> |
|
| 665 |
|
|
| 666 |
|
!! initialize local variables |
| 667 |
|
|
| 751 |
|
iend = nGroups - 1 |
| 752 |
|
#endif |
| 753 |
|
outer: do i = istart, iend |
| 741 |
– |
|
| 742 |
– |
#ifdef IS_MPI |
| 743 |
– |
me_i = atid_row(i) |
| 744 |
– |
#else |
| 745 |
– |
me_i = atid(i) |
| 746 |
– |
#endif |
| 754 |
|
|
| 755 |
|
if (update_nlist) point(i) = nlist + 1 |
| 756 |
|
|
| 786 |
|
me_j = atid(j) |
| 787 |
|
call get_interatomic_vector(q_group(:,i), & |
| 788 |
|
q_group(:,j), d_grp, rgrpsq) |
| 789 |
< |
#endif |
| 789 |
> |
#endif |
| 790 |
|
|
| 791 |
< |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
| 791 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 792 |
|
if (update_nlist) then |
| 793 |
|
nlist = nlist + 1 |
| 794 |
|
|
| 909 |
|
endif |
| 910 |
|
end if |
| 911 |
|
enddo |
| 912 |
+ |
|
| 913 |
|
enddo outer |
| 914 |
|
|
| 915 |
|
if (update_nlist) then |
| 989 |
|
|
| 990 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 991 |
|
|
| 992 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 992 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 993 |
|
|
| 994 |
|
#ifdef IS_MPI |
| 995 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1007 |
|
#else |
| 1008 |
|
me_i = atid(i) |
| 1009 |
|
#endif |
| 1010 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1010 |
> |
iHash = InteractionHash(me_i,me_j) |
| 1011 |
|
|
| 1012 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1012 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1013 |
|
|
| 1014 |
|
mu_i = getDipoleMoment(me_i) |
| 1015 |
|
|
| 1073 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1074 |
|
real ( kind = dp ) :: r |
| 1075 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 1068 |
– |
real ( kind = dp ) :: ebalance |
| 1076 |
|
integer :: me_i, me_j |
| 1077 |
|
|
| 1078 |
< |
integer :: iMap |
| 1078 |
> |
integer :: iHash |
| 1079 |
|
|
| 1080 |
|
r = sqrt(rijsq) |
| 1081 |
|
vpair = 0.0d0 |
| 1089 |
|
me_j = atid(j) |
| 1090 |
|
#endif |
| 1091 |
|
|
| 1092 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1092 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1093 |
|
|
| 1094 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 1094 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1095 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1096 |
|
endif |
| 1097 |
|
|
| 1098 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1098 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1099 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1100 |
|
pot, eFrame, f, t, do_pot) |
| 1101 |
|
|
| 1102 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1102 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1103 |
|
|
| 1104 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
| 1105 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
| 1108 |
|
|
| 1109 |
|
endif |
| 1110 |
|
|
| 1111 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 1111 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1112 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1113 |
|
pot, A, f, t, do_pot) |
| 1114 |
|
endif |
| 1115 |
|
|
| 1116 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 1116 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1117 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1118 |
|
pot, A, f, t, do_pot) |
| 1119 |
|
endif |
| 1120 |
|
|
| 1121 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 1121 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1122 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1123 |
|
pot, A, f, t, do_pot) |
| 1124 |
|
endif |
| 1125 |
|
|
| 1126 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 1126 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1127 |
|
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1128 |
|
! pot, A, f, t, do_pot) |
| 1129 |
|
endif |
| 1130 |
|
|
| 1131 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1131 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1132 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1133 |
|
do_pot) |
| 1134 |
|
endif |
| 1135 |
|
|
| 1136 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 1136 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1137 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1138 |
|
pot, A, f, t, do_pot) |
| 1139 |
|
endif |
| 1140 |
|
|
| 1141 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 1141 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1142 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1143 |
|
pot, A, f, t, do_pot) |
| 1144 |
|
endif |
| 1160 |
|
real ( kind = dp ) :: r, rc |
| 1161 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1162 |
|
|
| 1163 |
< |
integer :: me_i, me_j, iMap |
| 1163 |
> |
integer :: me_i, me_j, iHash |
| 1164 |
|
|
| 1165 |
+ |
r = sqrt(rijsq) |
| 1166 |
+ |
|
| 1167 |
|
#ifdef IS_MPI |
| 1168 |
|
me_i = atid_row(i) |
| 1169 |
|
me_j = atid_col(j) |
| 1172 |
|
me_j = atid(j) |
| 1173 |
|
#endif |
| 1174 |
|
|
| 1175 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1175 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1176 |
|
|
| 1177 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1177 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1178 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1179 |
|
endif |
| 1180 |
|
|
| 1371 |
|
|
| 1372 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1373 |
|
logical :: doesit |
| 1374 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1366 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
| 1367 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1374 |
> |
doesit = FF_uses_DirectionalAtoms |
| 1375 |
|
end function FF_UsesDirectionalAtoms |
| 1376 |
|
|
| 1377 |
|
function FF_RequiresPrepairCalc() result(doesit) |
| 1381 |
|
|
| 1382 |
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1383 |
|
logical :: doesit |
| 1384 |
< |
doesit = FF_uses_RF |
| 1384 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1385 |
|
end function FF_RequiresPostpairCalc |
| 1386 |
|
|
| 1387 |
|
#ifdef PROFILE |
