UseTheForce/DarkSide/LJ.F90

!!
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
!!
!! The University of Notre Dame grants you ("Licensee") a
!! non-exclusive, royalty free, license to use, modify and
!! redistribute this software in source and binary code form, provided
!! that the following conditions are met:
!!
!! 1. Acknowledgement of the program authors must be made in any
!!    publication of scientific results based in part on use of the
!!    program.  An acceptable form of acknowledgement is citation of
!!    the article in which the program was described (Matthew
!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
!!    Parallel Simulation Engine for Molecular Dynamics,"
!!    J. Comput. Chem. 26, pp. 252-271 (2005))
!!
!! 2. Redistributions of source code must retain the above copyright
!!    notice, this list of conditions and the following disclaimer.
!!
!! 3. Redistributions in binary form must reproduce the above copyright
!!    notice, this list of conditions and the following disclaimer in the
!!    documentation and/or other materials provided with the
!!    distribution.
!!
!! This software is provided "AS IS," without a warranty of any
!! kind. All express or implied conditions, representations and
!! warranties, including any implied warranty of merchantability,
!! fitness for a particular purpose or non-infringement, are hereby
!! excluded.  The University of Notre Dame and its licensors shall not
!! be liable for any damages suffered by licensee as a result of
!! using, modifying or distributing the software or its
!! derivatives. In no event will the University of Notre Dame or its
!! licensors be liable for any lost revenue, profit or data, or for
!! direct, indirect, special, consequential, incidental or punitive
!! damages, however caused and regardless of the theory of liability,
!! arising out of the use of or inability to use software, even if the
!! University of Notre Dame has been advised of the possibility of
!! such damages.
!!


!! Calculates Long Range forces Lennard-Jones interactions.
!! @author Charles F. Vardeman II
!! @author Matthew Meineke
!! @version $Id: LJ.F90,v 1.23 2006-04-21 19:32:07 chrisfen Exp $, $Date: 2006-04-21 19:32:07 $, $Name: not supported by cvs2svn $, $Revision: 1.23 $


module lj
  use atype_module
  use vector_class
  use simulation
  use status
  use fForceOptions
#ifdef IS_MPI
  use mpiSimulation
#endif
  use force_globals

  implicit none
  PRIVATE
#define __FORTRAN90
#include "UseTheForce/DarkSide/fInteractionMap.h"

  integer, parameter :: DP = selected_real_kind(15)

  logical, save :: useGeometricDistanceMixing = .false.
  logical, save :: haveMixingMap = .false.

  real(kind=DP), save :: defaultCutoff = 0.0_DP
  logical, save :: defaultShift = .false.
  logical, save :: haveDefaultCutoff = .false.

  type, private :: LJtype
     integer       :: atid
     real(kind=dp) :: sigma
     real(kind=dp) :: epsilon
     logical       :: isSoftCore = .false.
  end type LJtype

  type, private :: LJList
     integer               :: Nljtypes = 0
     integer               :: currentLJtype = 0
     type(LJtype), pointer :: LJtypes(:)      => null()
     integer, pointer      :: atidToLJtype(:) => null()
  end type LJList

  type(LJList), save :: LJMap

  type :: MixParameters
     real(kind=DP) :: sigma
     real(kind=DP) :: epsilon
     real(kind=dp) :: sigmai
     real(kind=dp) :: rCut
     logical       :: rCutWasSet = .false.
     logical       :: shiftedPot
     logical       :: isSoftCore = .false.
  end type MixParameters

  type(MixParameters), dimension(:,:), allocatable :: MixingMap

  public :: newLJtype
  public :: setLJDefaultCutoff
  public :: getSigma
  public :: getEpsilon
  public :: do_lj_pair
  public :: destroyLJtypes

contains

  subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status)
    integer,intent(in) :: c_ident
    real(kind=dp),intent(in) :: sigma
    real(kind=dp),intent(in) :: epsilon
    integer, intent(in) :: isSoftCore
    integer,intent(out) :: status
    integer :: nLJTypes, ntypes, myATID
    integer, pointer :: MatchList(:) => null()
    integer :: current

    status = 0
    ! check to see if this is the first time into this routine...
    if (.not.associated(LJMap%LJtypes)) then

       call getMatchingElementList(atypes, "is_LennardJones", .true., &
            nLJTypes, MatchList)
       
       LJMap%nLJtypes =  nLJTypes

       allocate(LJMap%LJtypes(nLJTypes))

       ntypes = getSize(atypes)

       allocate(LJMap%atidToLJtype(ntypes))
    end if

    LJMap%currentLJtype = LJMap%currentLJtype + 1
    current = LJMap%currentLJtype

    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
    LJMap%atidToLJtype(myATID)        = current
    LJMap%LJtypes(current)%atid       = myATID
    LJMap%LJtypes(current)%sigma      = sigma
    LJMap%LJtypes(current)%epsilon    = epsilon 
    if (isSoftCore .eq. 1) then
       LJMap%LJtypes(current)%isSoftCore = .true.
    else
       LJMap%LJtypes(current)%isSoftCore = .false.
    endif
  end subroutine newLJtype

  subroutine setLJDefaultCutoff(thisRcut, shiftedPot)
    real(kind=dp), intent(in) :: thisRcut
    logical, intent(in) :: shiftedPot
    defaultCutoff = thisRcut
    defaultShift = shiftedPot
    haveDefaultCutoff = .true.
    !we only want to build LJ Mixing map if LJ is being used.
    if(LJMap%nLJTypes /= 0) then
       call createMixingMap()
    end if

  end subroutine setLJDefaultCutoff

  function getSigma(atid) result (s)
    integer, intent(in) :: atid
    integer :: ljt1
    real(kind=dp) :: s

    if (LJMap%currentLJtype == 0) then
       call handleError("LJ", "No members in LJMap")
       return
    end if

    ljt1 = LJMap%atidToLJtype(atid)
    s = LJMap%LJtypes(ljt1)%sigma

  end function getSigma

  function getEpsilon(atid) result (e)
    integer, intent(in) :: atid
    integer :: ljt1
    real(kind=dp) :: e

    if (LJMap%currentLJtype == 0) then
       call handleError("LJ", "No members in LJMap")
       return
    end if

    ljt1 = LJMap%atidToLJtype(atid)
    e = LJMap%LJtypes(ljt1)%epsilon

  end function getEpsilon

  subroutine createMixingMap()
    integer :: nLJtypes, i, j
    real ( kind = dp ) :: s1, s2, e1, e2
    real ( kind = dp ) :: rcut6, tp6, tp12
    logical :: isSoftCore1, isSoftCore2, doShift

    if (LJMap%currentLJtype == 0) then
       call handleError("LJ", "No members in LJMap")
       return
    end if

    nLJtypes = LJMap%nLJtypes

    if (.not. allocated(MixingMap)) then
       allocate(MixingMap(nLJtypes, nLJtypes))
    endif

    useGeometricDistanceMixing = usesGeometricDistanceMixing()
    do i = 1, nLJtypes

       s1 = LJMap%LJtypes(i)%sigma
       e1 = LJMap%LJtypes(i)%epsilon
       isSoftCore1 = LJMap%LJtypes(i)%isSoftCore

       do j = i, nLJtypes
          
          s2 = LJMap%LJtypes(j)%sigma
          e2 = LJMap%LJtypes(j)%epsilon
          isSoftCore2 = LJMap%LJtypes(j)%isSoftCore
          
          MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2

          ! only the distance parameter uses different mixing policies
          if (useGeometricDistanceMixing) then
             MixingMap(i,j)%sigma = dsqrt(s1 * s2)
          else
             MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2)
          endif
          
          MixingMap(i,j)%epsilon = dsqrt(e1 * e2)

          MixingMap(i,j)%sigmai = 1.0_DP  / (MixingMap(i,j)%sigma)

          if (haveDefaultCutoff) then
             MixingMap(i,j)%shiftedPot = defaultShift
          else
             MixingMap(i,j)%shiftedPot = defaultShift
          endif          

          if (i.ne.j) then
             MixingMap(j,i)%sigma      = MixingMap(i,j)%sigma
             MixingMap(j,i)%epsilon    = MixingMap(i,j)%epsilon
             MixingMap(j,i)%sigmai     = MixingMap(i,j)%sigmai
             MixingMap(j,i)%rCut       = MixingMap(i,j)%rCut
             MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet
             MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot
             MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore
          endif

       enddo
    enddo
    
    haveMixingMap = .true.
    
  end subroutine createMixingMap
          
  subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, &
       pot, f, do_pot)
    
    integer, intent(in) ::  atom1, atom2
    integer :: atid1, atid2, ljt1, ljt2
    real( kind = dp ), intent(in) :: rij, r2, rcut
    real( kind = dp ) :: pot, sw, vpair
    real( kind = dp ), dimension(3,nLocal) :: f    
    real( kind = dp ), intent(in), dimension(3) :: d
    real( kind = dp ), intent(inout), dimension(3) :: fpair
    logical, intent(in) :: do_pot

    ! local Variables
    real( kind = dp ) :: drdx, drdy, drdz
    real( kind = dp ) :: fx, fy, fz
    real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos
    real( kind = dp ) :: pot_temp, dudr
    real( kind = dp ) :: sigmai
    real( kind = dp ) :: epsilon
    logical :: isSoftCore, shiftedPot
    integer :: id1, id2, localError

    if (.not.haveMixingMap) then
       call createMixingMap()
    endif

    ! Look up the correct parameters in the mixing matrix
#ifdef IS_MPI
    atid1 = atid_Row(atom1)
    atid2 = atid_Col(atom2)
#else
    atid1 = atid(atom1)
    atid2 = atid(atom2)
#endif

    ljt1 = LJMap%atidToLJtype(atid1)
    ljt2 = LJMap%atidToLJtype(atid2)

    sigmai     = MixingMap(ljt1,ljt2)%sigmai
    epsilon    = MixingMap(ljt1,ljt2)%epsilon
    isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore
    shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot

    ros = rij * sigmai
    myPotC = 0.0_DP

    if (isSoftCore) then

       call getSoftFunc(ros, myPot, myDeriv)

       if (shiftedPot) then
          rcos = rcut * sigmai
          call getSoftFunc(rcos, myPotC, myDerivC)
       endif
              
    else

       call getLJfunc(ros, myPot, myDeriv)

       if (shiftedPot) then
          rcos = rcut * sigmai
          call getLJfunc(rcos, myPotC, myDerivC)
       endif
       
    endif

    !write(*,*) rij, ros, rcos, myPot, myDeriv, myPotC

    pot_temp = epsilon * (myPot - myPotC)
    vpair = vpair + pot_temp
    dudr = sw * epsilon * myDeriv * sigmai

    drdx = d(1) / rij
    drdy = d(2) / rij
    drdz = d(3) / rij

    fx = dudr * drdx
    fy = dudr * drdy
    fz = dudr * drdz

#ifdef IS_MPI
    if (do_pot) then
       pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5
       pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5
    endif

    f_Row(1,atom1) = f_Row(1,atom1) + fx 
    f_Row(2,atom1) = f_Row(2,atom1) + fy
    f_Row(3,atom1) = f_Row(3,atom1) + fz

    f_Col(1,atom2) = f_Col(1,atom2) - fx 
    f_Col(2,atom2) = f_Col(2,atom2) - fy
    f_Col(3,atom2) = f_Col(3,atom2) - fz       

#else
    if (do_pot) pot = pot + sw*pot_temp

    f(1,atom1) = f(1,atom1) + fx
    f(2,atom1) = f(2,atom1) + fy
    f(3,atom1) = f(3,atom1) + fz

    f(1,atom2) = f(1,atom2) - fx
    f(2,atom2) = f(2,atom2) - fy
    f(3,atom2) = f(3,atom2) - fz
#endif

#ifdef IS_MPI
    id1 = AtomRowToGlobal(atom1)
    id2 = AtomColToGlobal(atom2)
#else
    id1 = atom1
    id2 = atom2
#endif

    if (molMembershipList(id1) .ne. molMembershipList(id2)) then

       fpair(1) = fpair(1) + fx
       fpair(2) = fpair(2) + fy
       fpair(3) = fpair(3) + fz

    endif

    return    

  end subroutine do_lj_pair

  subroutine destroyLJTypes()

    LJMap%nLJtypes = 0
    LJMap%currentLJtype = 0
    
    if (associated(LJMap%LJtypes)) then
       deallocate(LJMap%LJtypes)
       LJMap%LJtypes => null()
    end if
    
    if (associated(LJMap%atidToLJtype)) then
       deallocate(LJMap%atidToLJtype)
       LJMap%atidToLJtype => null()
    end if
    
    haveMixingMap = .false.

  end subroutine destroyLJTypes

  subroutine getLJfunc(r, myPot, myDeriv)

    real(kind=dp), intent(in) :: r
    real(kind=dp), intent(inout) :: myPot, myDeriv
    real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13
    real(kind=dp) :: a, b, c, d, dx
    integer :: j

    ri = 1.0_DP / r
    ri2 = ri*ri
    ri6 = ri2*ri2*ri2
    ri7 = ri6*ri
    ri12 = ri6*ri6
    ri13 = ri12*ri
    
    myPot = 4.0_DP * (ri12 - ri6)
    myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13)
    
    return
  end subroutine getLJfunc

  subroutine getSoftFunc(r, myPot, myDeriv)
    
    real(kind=dp), intent(in) :: r
    real(kind=dp), intent(inout) :: myPot, myDeriv
    real(kind=dp) :: ri, ri2, ri6, ri7
    real(kind=dp) :: a, b, c, d, dx
    integer :: j
    
    ri = 1.0_DP / r    
    ri2 = ri*ri
    ri6 = ri2*ri2*ri2
    ri7 = ri6*ri
    myPot = 4.0_DP * (ri6)
    myDeriv = - 24.0_DP * ri7 
    
    return
  end subroutine getSoftFunc

end module lj
Revision:	942
Committed:	Fri Apr 21 19:32:07 2006 UTC (19 years, 3 months ago) by chrisfen
File size:	12732 byte(s)
Log Message:	Removed sqrt splines and shape stuff (doesn't work, so why was it in there?). Changed some of the water samples to use shifted_force. Probably should set the defaults to use the damped version now that we sped it up.
#	User	Rev	Content
1	gezelter	246	!!
2			!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			!!
4			!! The University of Notre Dame grants you ("Licensee") a
5			!! non-exclusive, royalty free, license to use, modify and
6			!! redistribute this software in source and binary code form, provided
7			!! that the following conditions are met:
8			!!
9			!! 1. Acknowledgement of the program authors must be made in any
10			!! publication of scientific results based in part on use of the
11			!! program. An acceptable form of acknowledgement is citation of
12			!! the article in which the program was described (Matthew
13			!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			!! Parallel Simulation Engine for Molecular Dynamics,"
16			!! J. Comput. Chem. 26, pp. 252-271 (2005))
17			!!
18			!! 2. Redistributions of source code must retain the above copyright
19			!! notice, this list of conditions and the following disclaimer.
20			!!
21			!! 3. Redistributions in binary form must reproduce the above copyright
22			!! notice, this list of conditions and the following disclaimer in the
23			!! documentation and/or other materials provided with the
24			!! distribution.
25			!!
26			!! This software is provided "AS IS," without a warranty of any
27			!! kind. All express or implied conditions, representations and
28			!! warranties, including any implied warranty of merchantability,
29			!! fitness for a particular purpose or non-infringement, are hereby
30			!! excluded. The University of Notre Dame and its licensors shall not
31			!! be liable for any damages suffered by licensee as a result of
32			!! using, modifying or distributing the software or its
33			!! derivatives. In no event will the University of Notre Dame or its
34			!! licensors be liable for any lost revenue, profit or data, or for
35			!! direct, indirect, special, consequential, incidental or punitive
36			!! damages, however caused and regardless of the theory of liability,
37			!! arising out of the use of or inability to use software, even if the
38			!! University of Notre Dame has been advised of the possibility of
39			!! such damages.
40			!!
41
42
43	gezelter	115	!! Calculates Long Range forces Lennard-Jones interactions.
44			!! @author Charles F. Vardeman II
45			!! @author Matthew Meineke
46	chrisfen	942	!! @version $Id: LJ.F90,v 1.23 2006-04-21 19:32:07 chrisfen Exp $, $Date: 2006-04-21 19:32:07 $, $Name: not supported by cvs2svn $, $Revision: 1.23 $
47	gezelter	115
48	gezelter	246
49	gezelter	115	module lj
50			use atype_module
51			use vector_class
52			use simulation
53	gezelter	135	use status
54	chuckv	798	use fForceOptions
55	gezelter	115	#ifdef IS_MPI
56			use mpiSimulation
57			#endif
58			use force_globals
59
60			implicit none
61			PRIVATE
62	chuckv	656	#define __FORTRAN90
63			#include "UseTheForce/DarkSide/fInteractionMap.h"
64	gezelter	507
65	chuckv	131	integer, parameter :: DP = selected_real_kind(15)
66	gezelter	507
67	gezelter	572	logical, save :: useGeometricDistanceMixing = .false.
68			logical, save :: haveMixingMap = .false.
69
70			real(kind=DP), save :: defaultCutoff = 0.0_DP
71			logical, save :: defaultShift = .false.
72			logical, save :: haveDefaultCutoff = .false.
73
74			type, private :: LJtype
75			integer :: atid
76	gezelter	135	real(kind=dp) :: sigma
77			real(kind=dp) :: epsilon
78	gezelter	572	logical :: isSoftCore = .false.
79			end type LJtype
80	gezelter	507
81	gezelter	572	type, private :: LJList
82	chuckv	620	integer :: Nljtypes = 0
83	gezelter	572	integer :: currentLJtype = 0
84			type(LJtype), pointer :: LJtypes(:) => null()
85			integer, pointer :: atidToLJtype(:) => null()
86			end type LJList
87	gezelter	507
88	gezelter	572	type(LJList), save :: LJMap
89	gezelter	507
90	gezelter	135	type :: MixParameters
91			real(kind=DP) :: sigma
92			real(kind=DP) :: epsilon
93	gezelter	938	real(kind=dp) :: sigmai
94	gezelter	572	real(kind=dp) :: rCut
95			logical :: rCutWasSet = .false.
96			logical :: shiftedPot
97			logical :: isSoftCore = .false.
98	gezelter	135	end type MixParameters
99	gezelter	507
100	gezelter	135	type(MixParameters), dimension(:,:), allocatable :: MixingMap
101	gezelter	507
102	gezelter	572	public :: newLJtype
103			public :: setLJDefaultCutoff
104			public :: getSigma
105			public :: getEpsilon
106	gezelter	135	public :: do_lj_pair
107	gezelter	572	public :: destroyLJtypes
108	gezelter	507
109	gezelter	115	contains
110
111	gezelter	572	subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status)
112	gezelter	246	integer,intent(in) :: c_ident
113	gezelter	135	real(kind=dp),intent(in) :: sigma
114			real(kind=dp),intent(in) :: epsilon
115	gezelter	572	integer, intent(in) :: isSoftCore
116	chuckv	131	integer,intent(out) :: status
117	gezelter	572	integer :: nLJTypes, ntypes, myATID
118	gezelter	246	integer, pointer :: MatchList(:) => null()
119	gezelter	572	integer :: current
120	gezelter	135
121	chuckv	131	status = 0
122	gezelter	572	! check to see if this is the first time into this routine...
123			if (.not.associated(LJMap%LJtypes)) then
124	gezelter	507
125	gezelter	572	call getMatchingElementList(atypes, "is_LennardJones", .true., &
126			nLJTypes, MatchList)
127
128			LJMap%nLJtypes = nLJTypes
129
130			allocate(LJMap%LJtypes(nLJTypes))
131
132			ntypes = getSize(atypes)
133
134			allocate(LJMap%atidToLJtype(ntypes))
135			end if
136
137			LJMap%currentLJtype = LJMap%currentLJtype + 1
138			current = LJMap%currentLJtype
139
140	gezelter	246	myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
141	gezelter	572	LJMap%atidToLJtype(myATID) = current
142			LJMap%LJtypes(current)%atid = myATID
143			LJMap%LJtypes(current)%sigma = sigma
144			LJMap%LJtypes(current)%epsilon = epsilon
145			if (isSoftCore .eq. 1) then
146			LJMap%LJtypes(current)%isSoftCore = .true.
147			else
148			LJMap%LJtypes(current)%isSoftCore = .false.
149			endif
150			end subroutine newLJtype
151	chuckv	131
152	gezelter	572	subroutine setLJDefaultCutoff(thisRcut, shiftedPot)
153			real(kind=dp), intent(in) :: thisRcut
154			logical, intent(in) :: shiftedPot
155			defaultCutoff = thisRcut
156			defaultShift = shiftedPot
157			haveDefaultCutoff = .true.
158	chrisfen	942	!we only want to build LJ Mixing map if LJ is being used.
159	chuckv	620	if(LJMap%nLJTypes /= 0) then
160			call createMixingMap()
161			end if
162	gezelter	938
163	gezelter	572	end subroutine setLJDefaultCutoff
164	gezelter	507
165	gezelter	140	function getSigma(atid) result (s)
166			integer, intent(in) :: atid
167	gezelter	572	integer :: ljt1
168	gezelter	140	real(kind=dp) :: s
169	gezelter	507
170	gezelter	572	if (LJMap%currentLJtype == 0) then
171			call handleError("LJ", "No members in LJMap")
172	gezelter	140	return
173			end if
174	gezelter	507
175	gezelter	572	ljt1 = LJMap%atidToLJtype(atid)
176			s = LJMap%LJtypes(ljt1)%sigma
177
178	gezelter	140	end function getSigma
179
180			function getEpsilon(atid) result (e)
181			integer, intent(in) :: atid
182	gezelter	572	integer :: ljt1
183	gezelter	140	real(kind=dp) :: e
184	gezelter	507
185	gezelter	572	if (LJMap%currentLJtype == 0) then
186			call handleError("LJ", "No members in LJMap")
187	gezelter	140	return
188			end if
189	gezelter	507
190	gezelter	572	ljt1 = LJMap%atidToLJtype(atid)
191			e = LJMap%LJtypes(ljt1)%epsilon
192
193	gezelter	140	end function getEpsilon
194
195	gezelter	572	subroutine createMixingMap()
196			integer :: nLJtypes, i, j
197			real ( kind = dp ) :: s1, s2, e1, e2
198			real ( kind = dp ) :: rcut6, tp6, tp12
199	gezelter	590	logical :: isSoftCore1, isSoftCore2, doShift
200	gezelter	135
201	gezelter	572	if (LJMap%currentLJtype == 0) then
202			call handleError("LJ", "No members in LJMap")
203	gezelter	402	return
204	gezelter	572	end if
205	gezelter	507
206	gezelter	572	nLJtypes = LJMap%nLJtypes
207	gezelter	507
208	gezelter	402	if (.not. allocated(MixingMap)) then
209	gezelter	572	allocate(MixingMap(nLJtypes, nLJtypes))
210	gezelter	402	endif
211
212	chuckv	798	useGeometricDistanceMixing = usesGeometricDistanceMixing()
213	gezelter	572	do i = 1, nLJtypes
214	gezelter	507
215	gezelter	572	s1 = LJMap%LJtypes(i)%sigma
216			e1 = LJMap%LJtypes(i)%epsilon
217			isSoftCore1 = LJMap%LJtypes(i)%isSoftCore
218	gezelter	507
219	gezelter	572	do j = i, nLJtypes
220
221			s2 = LJMap%LJtypes(j)%sigma
222			e2 = LJMap%LJtypes(j)%epsilon
223			isSoftCore2 = LJMap%LJtypes(j)%isSoftCore
224
225			MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2
226	gezelter	507
227	gezelter	572	! only the distance parameter uses different mixing policies
228			if (useGeometricDistanceMixing) then
229			MixingMap(i,j)%sigma = dsqrt(s1 * s2)
230			else
231			MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2)
232			endif
233
234			MixingMap(i,j)%epsilon = dsqrt(e1 * e2)
235	gezelter	507
236	gezelter	938	MixingMap(i,j)%sigmai = 1.0_DP / (MixingMap(i,j)%sigma)
237	gezelter	507
238	gezelter	762	if (haveDefaultCutoff) then
239			MixingMap(i,j)%shiftedPot = defaultShift
240	gezelter	572	else
241	gezelter	762	MixingMap(i,j)%shiftedPot = defaultShift
242			endif
243	gezelter	507
244	gezelter	590	if (i.ne.j) then
245			MixingMap(j,i)%sigma = MixingMap(i,j)%sigma
246			MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon
247	gezelter	938	MixingMap(j,i)%sigmai = MixingMap(i,j)%sigmai
248	gezelter	590	MixingMap(j,i)%rCut = MixingMap(i,j)%rCut
249			MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet
250			MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot
251			MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore
252			endif
253
254	gezelter	572	enddo
255			enddo
256
257	chrisfen	217	haveMixingMap = .true.
258	gezelter	572
259	gezelter	135	end subroutine createMixingMap
260	chrisfen	942
261	gezelter	762	subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, &
262	gezelter	115	pot, f, do_pot)
263	gezelter	762
264	gezelter	115	integer, intent(in) :: atom1, atom2
265	gezelter	572	integer :: atid1, atid2, ljt1, ljt2
266	gezelter	762	real( kind = dp ), intent(in) :: rij, r2, rcut
267	gezelter	115	real( kind = dp ) :: pot, sw, vpair
268			real( kind = dp ), dimension(3,nLocal) :: f
269			real( kind = dp ), intent(in), dimension(3) :: d
270			real( kind = dp ), intent(inout), dimension(3) :: fpair
271			logical, intent(in) :: do_pot
272
273			! local Variables
274			real( kind = dp ) :: drdx, drdy, drdz
275			real( kind = dp ) :: fx, fy, fz
276	gezelter	938	real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos
277	gezelter	115	real( kind = dp ) :: pot_temp, dudr
278	gezelter	938	real( kind = dp ) :: sigmai
279	gezelter	115	real( kind = dp ) :: epsilon
280	gezelter	572	logical :: isSoftCore, shiftedPot
281	gezelter	135	integer :: id1, id2, localError
282	gezelter	115
283	gezelter	135	if (.not.haveMixingMap) then
284	gezelter	572	call createMixingMap()
285	gezelter	135	endif
286
287	gezelter	115	! Look up the correct parameters in the mixing matrix
288			#ifdef IS_MPI
289	gezelter	572	atid1 = atid_Row(atom1)
290			atid2 = atid_Col(atom2)
291	gezelter	115	#else
292	gezelter	572	atid1 = atid(atom1)
293			atid2 = atid(atom2)
294	gezelter	115	#endif
295
296	gezelter	572	ljt1 = LJMap%atidToLJtype(atid1)
297			ljt2 = LJMap%atidToLJtype(atid2)
298
299	gezelter	938	sigmai = MixingMap(ljt1,ljt2)%sigmai
300	gezelter	572	epsilon = MixingMap(ljt1,ljt2)%epsilon
301			isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore
302			shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot
303
304	gezelter	938	ros = rij * sigmai
305			myPotC = 0.0_DP
306	gezelter	507
307	gezelter	938	if (isSoftCore) then
308	tim	378
309	gezelter	938	call getSoftFunc(ros, myPot, myDeriv)
310
311	gezelter	572	if (shiftedPot) then
312	gezelter	938	rcos = rcut * sigmai
313			call getSoftFunc(rcos, myPotC, myDerivC)
314	gezelter	572	endif
315	gezelter	938
316	tim	378	else
317	gezelter	938
318			call getLJfunc(ros, myPot, myDeriv)
319
320	gezelter	572	if (shiftedPot) then
321	gezelter	938	rcos = rcut * sigmai
322			call getLJfunc(rcos, myPotC, myDerivC)
323	gezelter	507	endif
324	gezelter	572
325	gezelter	115	endif
326	gezelter	507
327	gezelter	938	!write(,) rij, ros, rcos, myPot, myDeriv, myPotC
328
329			pot_temp = epsilon * (myPot - myPotC)
330			vpair = vpair + pot_temp
331			dudr = sw * epsilon * myDeriv * sigmai
332
333	gezelter	115	drdx = d(1) / rij
334			drdy = d(2) / rij
335			drdz = d(3) / rij
336	gezelter	507
337	gezelter	115	fx = dudr * drdx
338			fy = dudr * drdy
339			fz = dudr * drdz
340	gezelter	507
341	gezelter	115	#ifdef IS_MPI
342			if (do_pot) then
343	gezelter	662	pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + swpot_temp0.5
344			pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + swpot_temp0.5
345	gezelter	115	endif
346	gezelter	507
347	gezelter	115	f_Row(1,atom1) = f_Row(1,atom1) + fx
348			f_Row(2,atom1) = f_Row(2,atom1) + fy
349			f_Row(3,atom1) = f_Row(3,atom1) + fz
350	gezelter	507
351	gezelter	115	f_Col(1,atom2) = f_Col(1,atom2) - fx
352			f_Col(2,atom2) = f_Col(2,atom2) - fy
353			f_Col(3,atom2) = f_Col(3,atom2) - fz
354	gezelter	507
355	gezelter	115	#else
356			if (do_pot) pot = pot + sw*pot_temp
357
358			f(1,atom1) = f(1,atom1) + fx
359			f(2,atom1) = f(2,atom1) + fy
360			f(3,atom1) = f(3,atom1) + fz
361	gezelter	507
362	gezelter	115	f(1,atom2) = f(1,atom2) - fx
363			f(2,atom2) = f(2,atom2) - fy
364			f(3,atom2) = f(3,atom2) - fz
365			#endif
366	gezelter	507
367	gezelter	115	#ifdef IS_MPI
368			id1 = AtomRowToGlobal(atom1)
369			id2 = AtomColToGlobal(atom2)
370			#else
371			id1 = atom1
372			id2 = atom2
373			#endif
374
375			if (molMembershipList(id1) .ne. molMembershipList(id2)) then
376	gezelter	507
377	gezelter	115	fpair(1) = fpair(1) + fx
378			fpair(2) = fpair(2) + fy
379			fpair(3) = fpair(3) + fz
380
381			endif
382
383			return
384	gezelter	507
385	gezelter	115	end subroutine do_lj_pair
386	gezelter	507
387	chuckv	492	subroutine destroyLJTypes()
388	gezelter	572
389			LJMap%nLJtypes = 0
390			LJMap%currentLJtype = 0
391
392			if (associated(LJMap%LJtypes)) then
393			deallocate(LJMap%LJtypes)
394			LJMap%LJtypes => null()
395			end if
396
397			if (associated(LJMap%atidToLJtype)) then
398			deallocate(LJMap%atidToLJtype)
399			LJMap%atidToLJtype => null()
400			end if
401
402	chuckv	492	haveMixingMap = .false.
403	gezelter	938
404	chuckv	492	end subroutine destroyLJTypes
405
406	gezelter	938	subroutine getLJfunc(r, myPot, myDeriv)
407
408			real(kind=dp), intent(in) :: r
409			real(kind=dp), intent(inout) :: myPot, myDeriv
410			real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13
411			real(kind=dp) :: a, b, c, d, dx
412			integer :: j
413
414	chrisfen	942	ri = 1.0_DP / r
415			ri2 = ri*ri
416			ri6 = ri2ri2ri2
417			ri7 = ri6*ri
418			ri12 = ri6*ri6
419			ri13 = ri12*ri
420
421			myPot = 4.0_DP * (ri12 - ri6)
422			myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13)
423
424	gezelter	938	return
425			end subroutine getLJfunc
426
427			subroutine getSoftFunc(r, myPot, myDeriv)
428
429			real(kind=dp), intent(in) :: r
430			real(kind=dp), intent(inout) :: myPot, myDeriv
431			real(kind=dp) :: ri, ri2, ri6, ri7
432			real(kind=dp) :: a, b, c, d, dx
433			integer :: j
434
435	chrisfen	942	ri = 1.0_DP / r
436			ri2 = ri*ri
437			ri6 = ri2ri2ri2
438			ri7 = ri6*ri
439			myPot = 4.0_DP * (ri6)
440			myDeriv = - 24.0_DP * ri7
441
442	gezelter	938	return
443			end subroutine getSoftFunc
444
445	gezelter	115	end module lj