UseTheForce/DarkSide/gb.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.
!!


module gayberne
  use force_globals
  use definitions
  use simulation
  use atype_module
  use vector_class
  use linearalgebra
  use status
  use lj
  use fForceOptions
#ifdef IS_MPI
  use mpiSimulation
#endif
  
  implicit none

  private

#define __FORTRAN90
#include "UseTheForce/DarkSide/fInteractionMap.h"

  logical, save :: haveGBMap = .false.
  logical, save :: haveMixingMap = .false.
  real(kind=dp), save :: mu = 2.0_dp
  real(kind=dp), save :: nu = 1.0_dp


  public :: newGBtype
  public :: complete_GB_FF
  public :: do_gb_pair
  public :: getGayBerneCut
  public :: destroyGBtypes

  type :: GBtype
     integer          :: atid
     real(kind = dp ) :: d
     real(kind = dp ) :: l
     real(kind = dp ) :: eps
     real(kind = dp ) :: eps_ratio 
     real(kind = dp ) :: dw
     logical          :: isLJ
  end type GBtype
  
  type, private :: GBList
     integer               :: nGBtypes = 0
     integer               :: currentGBtype = 0
     type(GBtype), pointer :: GBtypes(:)      => null()
     integer, pointer      :: atidToGBtype(:) => null()
  end type GBList
  
  type(GBList), save :: GBMap
  
  type :: GBMixParameters
     real(kind=DP) :: sigma0
     real(kind=DP) :: eps0
     real(kind=DP) :: dw
     real(kind=DP) :: x2
     real(kind=DP) :: xa2
     real(kind=DP) :: xai2
     real(kind=DP) :: xp2
     real(kind=DP) :: xpap2
     real(kind=DP) :: xpapi2
  end type GBMixParameters
  
  type(GBMixParameters), dimension(:,:), allocatable :: GBMixingMap
  
contains
  
  subroutine newGBtype(c_ident, d, l, eps, eps_ratio, dw, status)
    
    integer, intent(in) :: c_ident
    real( kind = dp ), intent(in) :: d, l, eps, eps_ratio, dw
    integer, intent(out) :: status
    
    integer :: nGBTypes, nLJTypes, ntypes, myATID
    integer, pointer :: MatchList(:) => null()
    integer :: current, i
    status = 0
    
    if (.not.associated(GBMap%GBtypes)) then
       
       call getMatchingElementList(atypes, "is_GayBerne", .true., &
            nGBtypes, MatchList)
       
       call getMatchingElementList(atypes, "is_LennardJones", .true., &
            nLJTypes, MatchList)
       
       GBMap%nGBtypes = nGBtypes + nLJTypes
       
       allocate(GBMap%GBtypes(nGBtypes + nLJTypes))
       
       ntypes = getSize(atypes)
       
       allocate(GBMap%atidToGBtype(ntypes))       
    endif
    
    GBMap%currentGBtype = GBMap%currentGBtype + 1
    current = GBMap%currentGBtype
    
    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
    
    GBMap%atidToGBtype(myATID)       = current
    GBMap%GBtypes(current)%atid      = myATID
    GBMap%GBtypes(current)%d         = d
    GBMap%GBtypes(current)%l         = l
    GBMap%GBtypes(current)%eps       = eps
    GBMap%GBtypes(current)%eps_ratio = eps_ratio
    GBMap%GBtypes(current)%dw        = dw
    GBMap%GBtypes(current)%isLJ      = .false.
    
    return
  end subroutine newGBtype
  
  subroutine complete_GB_FF(status)
    integer :: status
    integer :: i, j, l, m, lm, function_type
    real(kind=dp) :: thisDP, sigma
    integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current
    logical :: thisProperty
    
    status = 0
    if (GBMap%currentGBtype == 0) then
       call handleError("complete_GB_FF", "No members in GBMap")
       status = -1
       return
    end if
    
    nAtypes = getSize(atypes)
    
    if (nAtypes == 0) then
       status = -1
       return
    end if
    
    ! atypes comes from c side
    do i = 1, nAtypes
       
       myATID = getFirstMatchingElement(atypes, 'c_ident', i)
       call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty)
       
       if (thisProperty) then
          GBMap%currentGBtype = GBMap%currentGBtype + 1
          current = GBMap%currentGBtype
          
          GBMap%atidToGBtype(myATID) = current
          GBMap%GBtypes(current)%atid      = myATID       
          GBMap%GBtypes(current)%isLJ      = .true.          
          GBMap%GBtypes(current)%d         = getSigma(myATID) / sqrt(2.0_dp)
          GBMap%GBtypes(current)%l         = GBMap%GBtypes(current)%d
          GBMap%GBtypes(current)%eps       = getEpsilon(myATID)
          GBMap%GBtypes(current)%eps_ratio = 1.0_dp
          GBMap%GBtypes(current)%dw        = 1.0_dp
          
       endif
       
    end do
    
    haveGBMap = .true.

    
  end subroutine complete_GB_FF

  subroutine createGBMixingMap()
    integer :: nGBtypes, i, j
    real (kind = dp) :: d1, l1, e1, er1, dw1
    real (kind = dp) :: d2, l2, e2, er2, dw2
    real (kind = dp) :: er, ermu, xp, ap2

    if (GBMap%currentGBtype == 0) then
       call handleError("GB", "No members in GBMap")
       return
    end if
    
    nGBtypes = GBMap%nGBtypes

    if (.not. allocated(GBMixingMap)) then
       allocate(GBMixingMap(nGBtypes, nGBtypes))
    endif

    do i = 1, nGBtypes

       d1 = GBMap%GBtypes(i)%d
       l1 = GBMap%GBtypes(i)%l
       e1 = GBMap%GBtypes(i)%eps
       er1 = GBMap%GBtypes(i)%eps_ratio
       dw1 = GBMap%GBtypes(i)%dw

       do j = i, nGBtypes

          d2 = GBMap%GBtypes(j)%d
          l2 = GBMap%GBtypes(j)%l
          e2 = GBMap%GBtypes(j)%eps
          er2 = GBMap%GBtypes(j)%eps_ratio
          dw2 = GBMap%GBtypes(j)%dw

!  Cleaver paper uses sqrt of squares to get sigma0 for
!  mixed interactions.
            
          GBMixingMap(i,j)%sigma0 = sqrt(d1*d1 + d2*d2)
          GBMixingMap(i,j)%xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2)
          GBMixingMap(i,j)%xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1)
          GBMixingMap(i,j)%x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / &
               ((l2*l2 + d1*d1) * (l1*l1 + d2*d2))

          ! assumed LB mixing rules for now:

          GBMixingMap(i,j)%dw = 0.5_dp * (dw1 + dw2)
          GBMixingMap(i,j)%eps0 = sqrt(e1 * e2)

          er = sqrt(er1 * er2)
          ermu = er**(1.0_dp / mu)
          xp = (1.0_dp - ermu) / (1.0_dp + ermu)
          ap2 = 1.0_dp / (1.0_dp + ermu)

          GBMixingMap(i,j)%xp2 = xp*xp
          GBMixingMap(i,j)%xpap2 = xp*ap2
          GBMixingMap(i,j)%xpapi2 = xp/ap2
          
          if (i.ne.j) then
             GBMixingMap(j,i)%sigma0 = GBMixingMap(i,j)%sigma0
             GBMixingMap(j,i)%dw     = GBMixingMap(i,j)%dw    
             GBMixingMap(j,i)%eps0   = GBMixingMap(i,j)%eps0  
             GBMixingMap(j,i)%x2     = GBMixingMap(i,j)%x2    
             GBMixingMap(j,i)%xa2    = GBMixingMap(i,j)%xa2   
             GBMixingMap(j,i)%xai2   = GBMixingMap(i,j)%xai2  
             GBMixingMap(j,i)%xp2    = GBMixingMap(i,j)%xp2   
             GBMixingMap(j,i)%xpap2  = GBMixingMap(i,j)%xpap2 
             GBMixingMap(j,i)%xpapi2 = GBMixingMap(i,j)%xpapi2
          endif
       enddo
    enddo
    haveMixingMap = .true.
    mu = getGayBerneMu()
    nu = getGayBerneNu()    
  end subroutine createGBMixingMap
  

  !! gay berne cutoff should be a parameter in globals, this is a temporary 
  !! work around - this should be fixed when gay berne is up and running

  function getGayBerneCut(atomID) result(cutValue)
    integer, intent(in) :: atomID 
    integer :: gbt1
    real(kind=dp) :: cutValue, l, d

    if (GBMap%currentGBtype == 0) then
       call handleError("GB", "No members in GBMap")
       return
    end if

    gbt1 = GBMap%atidToGBtype(atomID)
    l = GBMap%GBtypes(gbt1)%l
    d = GBMap%GBtypes(gbt1)%d   
    cutValue = 2.5_dp*max(l,d)

  end function getGayBerneCut

  subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, &
       pot, Amat, f, t, do_pot)
    
    integer, intent(in) :: atom1, atom2
    integer :: atid1, atid2, gbt1, gbt2, id1, id2
    real (kind=dp), intent(inout) :: r, r2
    real (kind=dp), dimension(3), intent(in) :: d
    real (kind=dp), dimension(3), intent(inout) :: fpair
    real (kind=dp) :: pot, sw, vpair
    real (kind=dp), dimension(9,nLocal) :: Amat
    real (kind=dp), dimension(3,nLocal) :: f
    real (kind=dp), dimension(3,nLocal) :: t
    logical, intent(in) :: do_pot
    real (kind = dp), dimension(3) :: ul1, ul2, rxu1, rxu2, uxu, rhat

    real (kind = dp) :: sigma0, dw, eps0, x2, xa2, xai2, xp2, xpap2, xpapi2
    real (kind = dp) :: e1, e2, eps, sigma, s3, s03, au2, bu2, au, bu, a, b, g, g2
    real (kind = dp) :: U, BigR, R3, R6, R7, R12, R13, H, Hp, fx, fy, fz
    real (kind = dp) :: dUdr, dUda, dUdb, dUdg, pref1, pref2
    logical :: i_is_lj, j_is_lj

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

#ifdef IS_MPI
    atid1 = atid_Row(atom1)
    atid2 = atid_Col(atom2)
#else
    atid1 = atid(atom1)
    atid2 = atid(atom2)
#endif

    gbt1 = GBMap%atidToGBtype(atid1)
    gbt2 = GBMap%atidToGBtype(atid2)    

    i_is_LJ = GBMap%GBTypes(gbt1)%isLJ
    j_is_LJ = GBMap%GBTypes(gbt2)%isLJ

    sigma0 = GBMixingMap(gbt1, gbt2)%sigma0
    dw     = GBMixingMap(gbt1, gbt2)%dw    
    eps0   = GBMixingMap(gbt1, gbt2)%eps0  
    x2     = GBMixingMap(gbt1, gbt2)%x2    
    xa2    = GBMixingMap(gbt1, gbt2)%xa2   
    xai2   = GBMixingMap(gbt1, gbt2)%xai2  
    xp2    = GBMixingMap(gbt1, gbt2)%xp2   
    xpap2  = GBMixingMap(gbt1, gbt2)%xpap2 
    xpapi2 = GBMixingMap(gbt1, gbt2)%xpapi2
    
#ifdef IS_MPI
    ul1(1) = A_Row(7,atom1)
    ul1(2) = A_Row(8,atom1)
    ul1(3) = A_Row(9,atom1)

    ul2(1) = A_Col(7,atom2)
    ul2(2) = A_Col(8,atom2)
    ul2(3) = A_Col(9,atom2)
#else
    ul1(1) = Amat(7,atom1)
    ul1(2) = Amat(8,atom1)
    ul1(3) = Amat(9,atom1)

    ul2(1) = Amat(7,atom2)
    ul2(2) = Amat(8,atom2)
    ul2(3) = Amat(9,atom2)
#endif
    
    if (i_is_LJ) then
       a = 0.0_dp
       ul1 = 0.0_dp
    else
       a = d(1)*ul1(1)   + d(2)*ul1(2)   + d(3)*ul1(3)
    endif

    if (j_is_LJ) then
       b = 0.0_dp
       ul2 = 0.0_dp
    else       
       b = d(1)*ul2(1)   + d(2)*ul2(2)   + d(3)*ul2(3)
    endif

    if (i_is_LJ.or.j_is_LJ) then
       g = 0.0_dp
    else
       g = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3)
    endif

    au = a / r
    bu = b / r

    au2 = au * au
    bu2 = bu * bu
    g2 = g * g

    H  = (xa2 * au2 + xai2 * bu2 - 2.0_dp*x2*au*bu*g)  / (1.0_dp - x2*g2)
    Hp = (xpap2*au2 + xpapi2*bu2 - 2.0_dp*xp2*au*bu*g) / (1.0_dp - xp2*g2)

    sigma = sigma0 / sqrt(1.0_dp - H)
    e1 = 1.0_dp / sqrt(1.0_dp - x2*g2)
    e2 = 1.0_dp - Hp
    eps = eps0 * (e1**nu) * (e2**mu)
    BigR = dw*sigma0 / (r - sigma + dw*sigma0)
    
    R3 = BigR*BigR*BigR
    R6 = R3*R3
    R7 = R6 * BigR
    R12 = R6*R6
    R13 = R6*R7

    U = 4.0_dp * eps * (R12 - R6)

    s3 = sigma*sigma*sigma
    s03 = sigma0*sigma0*sigma0

    pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r)

    pref2 = 8.0_dp * eps * s3 * (6.0_dp*R13 - 3.0_dp*R7) / (dw*r*s03)

    dUdr = - (pref1 * Hp + pref2 * (sigma0*sigma0*r/s3 + H))
    
    dUda = pref1 * (xpap2*au - xp2*bu*g) / (1.0_dp - xp2 * g2) &
         + pref2 * (xa2 * au - x2 *bu*g) / (1.0_dp - x2 * g2)

    dUdb = pref1 * (xpapi2*bu - xp2*au*g) / (1.0_dp - xp2 * g2) &
         + pref2 * (xai2 * bu - x2 *au*g) / (1.0_dp - x2 * g2)

    dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) &
         + 8.0_dp * eps * mu * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / &
         (1.0_dp - xp2 * g2) / e2 &
         + 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * &  
         (x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03)

            
    rhat = d / r

    fx = dUdr * rhat(1) + dUda * ul1(1) + dUdb * ul2(1)
    fy = dUdr * rhat(2) + dUda * ul1(2) + dUdb * ul2(2)
    fz = dUdr * rhat(3) + dUda * ul1(3) + dUdb * ul2(3)    

    rxu1 = cross_product(d, ul1)
    rxu2 = cross_product(d, ul2)    
    uxu = cross_product(ul1, ul2)
    
!!$    write(*,*) 'pref = ' , pref1, pref2
!!$    write(*,*) 'rxu1 = ' , rxu1(1), rxu1(2), rxu1(3)
!!$    write(*,*) 'rxu2 = ' , rxu2(1), rxu2(2), rxu2(3)
!!$    write(*,*) 'uxu = ' , uxu(1), uxu(2), uxu(3)
!!$    write(*,*) 'dUda = ', dUda, dudb, dudg, dudr
!!$    write(*,*) 'H = ', H,hp,sigma, e1, e2, BigR
!!$    write(*,*) 'chi = ', xa2, xai2, x2 
!!$    write(*,*) 'chip = ', xpap2, xpapi2, xp2
!!$    write(*,*) 'eps = ', eps0, e1, e2, eps
!!$    write(*,*) 'U =', U, pref1, pref2
!!$    write(*,*) 'f =', fx, fy, fz
!!$    write(*,*) 'au =', au, bu, g
!!$    
         
   
#ifdef IS_MPI
    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
    
    t_Row(1,atom1) = t_Row(1,atom1) + dUda*rxu1(1) - dUdg*uxu(1)
    t_Row(2,atom1) = t_Row(2,atom1) + dUda*rxu1(2) - dUdg*uxu(2)
    t_Row(3,atom1) = t_Row(3,atom1) + dUda*rxu1(3) - dUdg*uxu(3)
                                                                
    t_Col(1,atom2) = t_Col(1,atom2) + dUdb*rxu2(1) + dUdg*uxu(1)
    t_Col(2,atom2) = t_Col(2,atom2) + dUdb*rxu2(2) + dUdg*uxu(2)
    t_Col(3,atom2) = t_Col(3,atom2) + dUdb*rxu2(3) + dUdg*uxu(3)
#else
    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
    
    t(1,atom1) = t(1,atom1) +  dUda*rxu1(1) - dUdg*uxu(1)
    t(2,atom1) = t(2,atom1) +  dUda*rxu1(2) - dUdg*uxu(2)
    t(3,atom1) = t(3,atom1) +  dUda*rxu1(3) - dUdg*uxu(3)
                                                         
    t(1,atom2) = t(1,atom2) +  dUdb*rxu2(1) + dUdg*uxu(1)
    t(2,atom2) = t(2,atom2) +  dUdb*rxu2(2) + dUdg*uxu(2)
    t(3,atom2) = t(3,atom2) +  dUdb*rxu2(3) + dUdg*uxu(3)
#endif
   
    if (do_pot) then
#ifdef IS_MPI 
       pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0*U*sw
       pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0*U*sw
#else
       pot = pot + U*sw
#endif
    endif
    
    vpair = vpair + U*sw
#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_gb_pair
  
  subroutine destroyGBTypes()

    GBMap%nGBtypes = 0
    GBMap%currentGBtype = 0
    
    if (associated(GBMap%GBtypes)) then
       deallocate(GBMap%GBtypes)
       GBMap%GBtypes => null()
    end if
    
    if (associated(GBMap%atidToGBtype)) then
       deallocate(GBMap%atidToGBtype)
       GBMap%atidToGBtype => null()
    end if
    
    haveMixingMap = .false.
    
  end subroutine destroyGBTypes

end module gayberne
    
Revision:	1006
Committed:	Mon Jul 17 18:13:26 2006 UTC (19 years ago) by xsun
File size:	16631 byte(s)
Log Message:	fixed d / sigma0 confusion
#	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	676	module gayberne
44	gezelter	115	use force_globals
45			use definitions
46			use simulation
47	kdaily	668	use atype_module
48			use vector_class
49	gezelter	981	use linearalgebra
50	kdaily	668	use status
51			use lj
52	gezelter	982	use fForceOptions
53	gezelter	115	#ifdef IS_MPI
54			use mpiSimulation
55			#endif
56	kdaily	529
57	gezelter	115	implicit none
58
59	kdaily	668	private
60	gezelter	115
61	gezelter	676	#define __FORTRAN90
62			#include "UseTheForce/DarkSide/fInteractionMap.h"
63	gezelter	115
64	gezelter	981	logical, save :: haveGBMap = .false.
65			logical, save :: haveMixingMap = .false.
66			real(kind=dp), save :: mu = 2.0_dp
67			real(kind=dp), save :: nu = 1.0_dp
68
69
70	gezelter	676	public :: newGBtype
71	gezelter	981	public :: complete_GB_FF
72	gezelter	115	public :: do_gb_pair
73	chrisfen	578	public :: getGayBerneCut
74	gezelter	676	public :: destroyGBtypes
75	gezelter	115
76	gezelter	676	type :: GBtype
77			integer :: atid
78	gezelter	981	real(kind = dp ) :: d
79			real(kind = dp ) :: l
80	gezelter	676	real(kind = dp ) :: eps
81			real(kind = dp ) :: eps_ratio
82	gezelter	981	real(kind = dp ) :: dw
83			logical :: isLJ
84	gezelter	676	end type GBtype
85	gezelter	981
86	gezelter	676	type, private :: GBList
87			integer :: nGBtypes = 0
88			integer :: currentGBtype = 0
89			type(GBtype), pointer :: GBtypes(:) => null()
90			integer, pointer :: atidToGBtype(:) => null()
91			end type GBList
92	gezelter	981
93	gezelter	676	type(GBList), save :: GBMap
94	gezelter	981
95			type :: GBMixParameters
96			real(kind=DP) :: sigma0
97			real(kind=DP) :: eps0
98			real(kind=DP) :: dw
99			real(kind=DP) :: x2
100			real(kind=DP) :: xa2
101			real(kind=DP) :: xai2
102			real(kind=DP) :: xp2
103			real(kind=DP) :: xpap2
104			real(kind=DP) :: xpapi2
105			end type GBMixParameters
106
107			type(GBMixParameters), dimension(:,:), allocatable :: GBMixingMap
108
109	gezelter	115	contains
110	gezelter	981
111			subroutine newGBtype(c_ident, d, l, eps, eps_ratio, dw, status)
112	gezelter	676
113			integer, intent(in) :: c_ident
114	gezelter	981	real( kind = dp ), intent(in) :: d, l, eps, eps_ratio, dw
115	gezelter	676	integer, intent(out) :: status
116	gezelter	981
117			integer :: nGBTypes, nLJTypes, ntypes, myATID
118	gezelter	676	integer, pointer :: MatchList(:) => null()
119			integer :: current, i
120	kdaily	668	status = 0
121	gezelter	981
122	gezelter	676	if (.not.associated(GBMap%GBtypes)) then
123	gezelter	981
124	gezelter	676	call getMatchingElementList(atypes, "is_GayBerne", .true., &
125			nGBtypes, MatchList)
126
127	gezelter	981	call getMatchingElementList(atypes, "is_LennardJones", .true., &
128			nLJTypes, MatchList)
129
130			GBMap%nGBtypes = nGBtypes + nLJTypes
131
132			allocate(GBMap%GBtypes(nGBtypes + nLJTypes))
133
134	gezelter	676	ntypes = getSize(atypes)
135
136	gezelter	981	allocate(GBMap%atidToGBtype(ntypes))
137			endif
138
139			GBMap%currentGBtype = GBMap%currentGBtype + 1
140			current = GBMap%currentGBtype
141
142			myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
143
144			GBMap%atidToGBtype(myATID) = current
145			GBMap%GBtypes(current)%atid = myATID
146			GBMap%GBtypes(current)%d = d
147			GBMap%GBtypes(current)%l = l
148			GBMap%GBtypes(current)%eps = eps
149			GBMap%GBtypes(current)%eps_ratio = eps_ratio
150			GBMap%GBtypes(current)%dw = dw
151			GBMap%GBtypes(current)%isLJ = .false.
152
153			return
154			end subroutine newGBtype
155
156			subroutine complete_GB_FF(status)
157			integer :: status
158			integer :: i, j, l, m, lm, function_type
159			real(kind=dp) :: thisDP, sigma
160			integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current
161			logical :: thisProperty
162
163			status = 0
164			if (GBMap%currentGBtype == 0) then
165			call handleError("complete_GB_FF", "No members in GBMap")
166			status = -1
167			return
168			end if
169
170			nAtypes = getSize(atypes)
171
172			if (nAtypes == 0) then
173			status = -1
174			return
175			end if
176
177			! atypes comes from c side
178			do i = 1, nAtypes
179	gezelter	676
180	gezelter	981	myATID = getFirstMatchingElement(atypes, 'c_ident', i)
181			call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty)
182
183			if (thisProperty) then
184			GBMap%currentGBtype = GBMap%currentGBtype + 1
185			current = GBMap%currentGBtype
186
187			GBMap%atidToGBtype(myATID) = current
188			GBMap%GBtypes(current)%atid = myATID
189			GBMap%GBtypes(current)%isLJ = .true.
190	xsun	1006	GBMap%GBtypes(current)%d = getSigma(myATID) / sqrt(2.0_dp)
191	gezelter	981	GBMap%GBtypes(current)%l = GBMap%GBtypes(current)%d
192			GBMap%GBtypes(current)%eps = getEpsilon(myATID)
193			GBMap%GBtypes(current)%eps_ratio = 1.0_dp
194			GBMap%GBtypes(current)%dw = 1.0_dp
195
196			endif
197
198			end do
199
200			haveGBMap = .true.
201	gezelter	982
202	gezelter	981
203			end subroutine complete_GB_FF
204	kdaily	668
205	gezelter	981	subroutine createGBMixingMap()
206			integer :: nGBtypes, i, j
207			real (kind = dp) :: d1, l1, e1, er1, dw1
208			real (kind = dp) :: d2, l2, e2, er2, dw2
209			real (kind = dp) :: er, ermu, xp, ap2
210	kdaily	668
211	gezelter	981	if (GBMap%currentGBtype == 0) then
212			call handleError("GB", "No members in GBMap")
213			return
214			end if
215
216			nGBtypes = GBMap%nGBtypes
217
218			if (.not. allocated(GBMixingMap)) then
219			allocate(GBMixingMap(nGBtypes, nGBtypes))
220	gezelter	676	endif
221	kdaily	668
222	gezelter	981	do i = 1, nGBtypes
223	kdaily	668
224	gezelter	981	d1 = GBMap%GBtypes(i)%d
225			l1 = GBMap%GBtypes(i)%l
226			e1 = GBMap%GBtypes(i)%eps
227			er1 = GBMap%GBtypes(i)%eps_ratio
228			dw1 = GBMap%GBtypes(i)%dw
229	gezelter	676
230	gezelter	981	do j = i, nGBtypes
231	gezelter	676
232	gezelter	981	d2 = GBMap%GBtypes(j)%d
233			l2 = GBMap%GBtypes(j)%l
234			e2 = GBMap%GBtypes(j)%eps
235			er2 = GBMap%GBtypes(j)%eps_ratio
236			dw2 = GBMap%GBtypes(j)%dw
237	xsun	1006
238			! Cleaver paper uses sqrt of squares to get sigma0 for
239			! mixed interactions.
240
241			GBMixingMap(i,j)%sigma0 = sqrt(d1d1 + d2d2)
242	gezelter	981	GBMixingMap(i,j)%xa2 = (l1l1 - d1d1)/(l1l1 + d2d2)
243			GBMixingMap(i,j)%xai2 = (l2l2 - d2d2)/(l2l2 + d1d1)
244			GBMixingMap(i,j)%x2 = (l1l1 - d1d1) * (l2l2 - d2d2) / &
245			((l2l2 + d1d1) * (l1l1 + d2d2))
246
247			! assumed LB mixing rules for now:
248
249			GBMixingMap(i,j)%dw = 0.5_dp * (dw1 + dw2)
250			GBMixingMap(i,j)%eps0 = sqrt(e1 * e2)
251
252			er = sqrt(er1 * er2)
253			ermu = er**(1.0_dp / mu)
254			xp = (1.0_dp - ermu) / (1.0_dp + ermu)
255			ap2 = 1.0_dp / (1.0_dp + ermu)
256
257			GBMixingMap(i,j)%xp2 = xp*xp
258			GBMixingMap(i,j)%xpap2 = xp*ap2
259			GBMixingMap(i,j)%xpapi2 = xp/ap2
260
261			if (i.ne.j) then
262			GBMixingMap(j,i)%sigma0 = GBMixingMap(i,j)%sigma0
263			GBMixingMap(j,i)%dw = GBMixingMap(i,j)%dw
264			GBMixingMap(j,i)%eps0 = GBMixingMap(i,j)%eps0
265			GBMixingMap(j,i)%x2 = GBMixingMap(i,j)%x2
266			GBMixingMap(j,i)%xa2 = GBMixingMap(i,j)%xa2
267			GBMixingMap(j,i)%xai2 = GBMixingMap(i,j)%xai2
268			GBMixingMap(j,i)%xp2 = GBMixingMap(i,j)%xp2
269			GBMixingMap(j,i)%xpap2 = GBMixingMap(i,j)%xpap2
270			GBMixingMap(j,i)%xpapi2 = GBMixingMap(i,j)%xpapi2
271			endif
272			enddo
273			enddo
274			haveMixingMap = .true.
275	gezelter	983	mu = getGayBerneMu()
276			nu = getGayBerneNu()
277	gezelter	981	end subroutine createGBMixingMap
278	gezelter	676
279	gezelter	981
280	chrisfen	580	!! gay berne cutoff should be a parameter in globals, this is a temporary
281			!! work around - this should be fixed when gay berne is up and running
282	gezelter	676
283	chrisfen	578	function getGayBerneCut(atomID) result(cutValue)
284	gezelter	676	integer, intent(in) :: atomID
285			integer :: gbt1
286	gezelter	981	real(kind=dp) :: cutValue, l, d
287	gezelter	115
288	gezelter	676	if (GBMap%currentGBtype == 0) then
289			call handleError("GB", "No members in GBMap")
290			return
291			end if
292
293			gbt1 = GBMap%atidToGBtype(atomID)
294	gezelter	981	l = GBMap%GBtypes(gbt1)%l
295			d = GBMap%GBtypes(gbt1)%d
296			cutValue = 2.5_dp*max(l,d)
297	gezelter	676
298	chrisfen	578	end function getGayBerneCut
299
300	gezelter	115	subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, &
301	gezelter	981	pot, Amat, f, t, do_pot)
302	kdaily	529
303	gezelter	115	integer, intent(in) :: atom1, atom2
304	gezelter	676	integer :: atid1, atid2, gbt1, gbt2, id1, id2
305	gezelter	115	real (kind=dp), intent(inout) :: r, r2
306			real (kind=dp), dimension(3), intent(in) :: d
307			real (kind=dp), dimension(3), intent(inout) :: fpair
308			real (kind=dp) :: pot, sw, vpair
309	gezelter	981	real (kind=dp), dimension(9,nLocal) :: Amat
310	gezelter	115	real (kind=dp), dimension(3,nLocal) :: f
311			real (kind=dp), dimension(3,nLocal) :: t
312			logical, intent(in) :: do_pot
313	gezelter	981	real (kind = dp), dimension(3) :: ul1, ul2, rxu1, rxu2, uxu, rhat
314	gezelter	115
315	gezelter	981	real (kind = dp) :: sigma0, dw, eps0, x2, xa2, xai2, xp2, xpap2, xpapi2
316	kdaily	997	real (kind = dp) :: e1, e2, eps, sigma, s3, s03, au2, bu2, au, bu, a, b, g, g2
317	gezelter	981	real (kind = dp) :: U, BigR, R3, R6, R7, R12, R13, H, Hp, fx, fy, fz
318			real (kind = dp) :: dUdr, dUda, dUdb, dUdg, pref1, pref2
319			logical :: i_is_lj, j_is_lj
320
321			if (.not.haveMixingMap) then
322			call createGBMixingMap()
323			endif
324
325	gezelter	676	#ifdef IS_MPI
326			atid1 = atid_Row(atom1)
327			atid2 = atid_Col(atom2)
328			#else
329			atid1 = atid(atom1)
330			atid2 = atid(atom2)
331			#endif
332	gezelter	115
333	gezelter	676	gbt1 = GBMap%atidToGBtype(atid1)
334	gezelter	981	gbt2 = GBMap%atidToGBtype(atid2)
335	gezelter	676
336	gezelter	981	i_is_LJ = GBMap%GBTypes(gbt1)%isLJ
337			j_is_LJ = GBMap%GBTypes(gbt2)%isLJ
338	gezelter	676
339	gezelter	981	sigma0 = GBMixingMap(gbt1, gbt2)%sigma0
340			dw = GBMixingMap(gbt1, gbt2)%dw
341			eps0 = GBMixingMap(gbt1, gbt2)%eps0
342			x2 = GBMixingMap(gbt1, gbt2)%x2
343			xa2 = GBMixingMap(gbt1, gbt2)%xa2
344			xai2 = GBMixingMap(gbt1, gbt2)%xai2
345			xp2 = GBMixingMap(gbt1, gbt2)%xp2
346			xpap2 = GBMixingMap(gbt1, gbt2)%xpap2
347			xpapi2 = GBMixingMap(gbt1, gbt2)%xpapi2
348
349	gezelter	115	#ifdef IS_MPI
350	gezelter	686	ul1(1) = A_Row(7,atom1)
351			ul1(2) = A_Row(8,atom1)
352	gezelter	246	ul1(3) = A_Row(9,atom1)
353	gezelter	115
354	gezelter	686	ul2(1) = A_Col(7,atom2)
355			ul2(2) = A_Col(8,atom2)
356	gezelter	246	ul2(3) = A_Col(9,atom2)
357	gezelter	115	#else
358	gezelter	981	ul1(1) = Amat(7,atom1)
359			ul1(2) = Amat(8,atom1)
360			ul1(3) = Amat(9,atom1)
361	gezelter	115
362	gezelter	981	ul2(1) = Amat(7,atom2)
363			ul2(2) = Amat(8,atom2)
364			ul2(3) = Amat(9,atom2)
365	gezelter	115	#endif
366	kdaily	529
367	gezelter	981	if (i_is_LJ) then
368			a = 0.0_dp
369			ul1 = 0.0_dp
370			else
371			a = d(1)ul1(1) + d(2)ul1(2) + d(3)*ul1(3)
372			endif
373	gezelter	115
374	gezelter	981	if (j_is_LJ) then
375			b = 0.0_dp
376			ul2 = 0.0_dp
377			else
378			b = d(1)ul2(1) + d(2)ul2(2) + d(3)*ul2(3)
379			endif
380	gezelter	115
381	gezelter	981	if (i_is_LJ.or.j_is_LJ) then
382			g = 0.0_dp
383			else
384			g = ul1(1)ul2(1) + ul1(2)ul2(2) + ul1(3)*ul2(3)
385			endif
386	gezelter	1002
387	gezelter	981	au = a / r
388			bu = b / r
389	kdaily	997
390	gezelter	1002	au2 = au * au
391			bu2 = bu * bu
392			g2 = g * g
393	gezelter	115
394	kdaily	997	H = (xa2 * au2 + xai2 * bu2 - 2.0_dpx2aubug) / (1.0_dp - x2*g2)
395			Hp = (xpap2au2 + xpapi2bu2 - 2.0_dpxp2aubug) / (1.0_dp - xp2*g2)
396	gezelter	1002
397	gezelter	981	sigma = sigma0 / sqrt(1.0_dp - H)
398			e1 = 1.0_dp / sqrt(1.0_dp - x2*g2)
399			e2 = 1.0_dp - Hp
400			eps = eps0 * (e1*nu) (e2**mu)
401			BigR = dwsigma0 / (r - sigma + dwsigma0)
402
403			R3 = BigRBigRBigR
404			R6 = R3*R3
405			R7 = R6 * BigR
406			R12 = R6*R6
407			R13 = R6*R7
408	gezelter	115
409	gezelter	981	U = 4.0_dp * eps * (R12 - R6)
410	gezelter	115
411	gezelter	981	s3 = sigmasigmasigma
412			s03 = sigma0sigma0sigma0
413	kdaily	529
414	gezelter	981	pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r)
415	gezelter	983
416	gezelter	981	pref2 = 8.0_dp * eps * s3 * (6.0_dpR13 - 3.0_dpR7) / (dwrs03)
417	gezelter	507
418	kdaily	997	dUdr = - (pref1 * Hp + pref2 * (sigma0sigma0r/s3 + H))
419	kdaily	529
420	gezelter	981	dUda = pref1 * (xpap2au - xp2bug) / (1.0_dp - xp2 g2) &
421			+ pref2 * (xa2 * au - x2 bug) / (1.0_dp - x2 * g2)
422	kdaily	997
423	gezelter	981	dUdb = pref1 * (xpapi2bu - xp2aug) / (1.0_dp - xp2 g2) &
424			+ pref2 * (xai2 * bu - x2 aug) / (1.0_dp - x2 * g2)
425	gezelter	507
426	gezelter	981	dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) &
427			+ 8.0_dp * eps * mu * (R12 - R6) * (xp2aubu - Hpxp2g) / &
428			(1.0_dp - xp2 * g2) / e2 &
429	gezelter	983	+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * &
430	gezelter	981	(x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03)
431	kdaily	997
432	gezelter	981
433			rhat = d / r
434	gezelter	507
435	gezelter	983	fx = dUdr * rhat(1) + dUda * ul1(1) + dUdb * ul2(1)
436			fy = dUdr * rhat(2) + dUda * ul1(2) + dUdb * ul2(2)
437			fz = dUdr * rhat(3) + dUda * ul1(3) + dUdb * ul2(3)
438	gezelter	115
439	gezelter	981	rxu1 = cross_product(d, ul1)
440			rxu2 = cross_product(d, ul2)
441			uxu = cross_product(ul1, ul2)
442	kdaily	997
443			!!$ write(,) 'pref = ' , pref1, pref2
444	gezelter	983	!!$ write(,) 'rxu1 = ' , rxu1(1), rxu1(2), rxu1(3)
445			!!$ write(,) 'rxu2 = ' , rxu2(1), rxu2(2), rxu2(3)
446			!!$ write(,) 'uxu = ' , uxu(1), uxu(2), uxu(3)
447	kdaily	997	!!$ write(,) 'dUda = ', dUda, dudb, dudg, dudr
448			!!$ write(,) 'H = ', H,hp,sigma, e1, e2, BigR
449			!!$ write(,) 'chi = ', xa2, xai2, x2
450			!!$ write(,) 'chip = ', xpap2, xpapi2, xp2
451			!!$ write(,) 'eps = ', eps0, e1, e2, eps
452			!!$ write(,) 'U =', U, pref1, pref2
453			!!$ write(,) 'f =', fx, fy, fz
454			!!$ write(,) 'au =', au, bu, g
455			!!$
456
457
458	gezelter	115	#ifdef IS_MPI
459	gezelter	981	f_Row(1,atom1) = f_Row(1,atom1) + fx
460			f_Row(2,atom1) = f_Row(2,atom1) + fy
461			f_Row(3,atom1) = f_Row(3,atom1) + fz
462	kdaily	529
463	gezelter	981	f_Col(1,atom2) = f_Col(1,atom2) - fx
464			f_Col(2,atom2) = f_Col(2,atom2) - fy
465			f_Col(3,atom2) = f_Col(3,atom2) - fz
466	kdaily	529
467	gezelter	981	t_Row(1,atom1) = t_Row(1,atom1) + dUdarxu1(1) - dUdguxu(1)
468			t_Row(2,atom1) = t_Row(2,atom1) + dUdarxu1(2) - dUdguxu(2)
469			t_Row(3,atom1) = t_Row(3,atom1) + dUdarxu1(3) - dUdguxu(3)
470
471			t_Col(1,atom2) = t_Col(1,atom2) + dUdbrxu2(1) + dUdguxu(1)
472			t_Col(2,atom2) = t_Col(2,atom2) + dUdbrxu2(2) + dUdguxu(2)
473			t_Col(3,atom2) = t_Col(3,atom2) + dUdbrxu2(3) + dUdguxu(3)
474	gezelter	115	#else
475	gezelter	981	f(1,atom1) = f(1,atom1) + fx
476			f(2,atom1) = f(2,atom1) + fy
477			f(3,atom1) = f(3,atom1) + fz
478	kdaily	529
479	gezelter	981	f(1,atom2) = f(1,atom2) - fx
480			f(2,atom2) = f(2,atom2) - fy
481			f(3,atom2) = f(3,atom2) - fz
482	kdaily	529
483	gezelter	981	t(1,atom1) = t(1,atom1) + dUdarxu1(1) - dUdguxu(1)
484			t(2,atom1) = t(2,atom1) + dUdarxu1(2) - dUdguxu(2)
485			t(3,atom1) = t(3,atom1) + dUdarxu1(3) - dUdguxu(3)
486
487			t(1,atom2) = t(1,atom2) + dUdbrxu2(1) + dUdguxu(1)
488			t(2,atom2) = t(2,atom2) + dUdbrxu2(2) + dUdguxu(2)
489			t(3,atom2) = t(3,atom2) + dUdbrxu2(3) + dUdguxu(3)
490	gezelter	115	#endif
491	kdaily	668
492	gezelter	115	if (do_pot) then
493			#ifdef IS_MPI
494	gezelter	981	pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0Usw
495			pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0Usw
496	gezelter	115	#else
497	gezelter	981	pot = pot + U*sw
498	gezelter	115	#endif
499			endif
500	gezelter	676
501	gezelter	981	vpair = vpair + U*sw
502	gezelter	115	#ifdef IS_MPI
503			id1 = AtomRowToGlobal(atom1)
504			id2 = AtomColToGlobal(atom2)
505			#else
506			id1 = atom1
507			id2 = atom2
508			#endif
509	kdaily	529
510	gezelter	115	if (molMembershipList(id1) .ne. molMembershipList(id2)) then
511	kdaily	529
512	gezelter	981	fpair(1) = fpair(1) + fx
513			fpair(2) = fpair(2) + fy
514			fpair(3) = fpair(3) + fz
515	kdaily	529
516	gezelter	115	endif
517	kdaily	529
518	gezelter	115	return
519			end subroutine do_gb_pair
520	gezelter	981
521	gezelter	676	subroutine destroyGBTypes()
522
523			GBMap%nGBtypes = 0
524			GBMap%currentGBtype = 0
525	kdaily	668
526	gezelter	676	if (associated(GBMap%GBtypes)) then
527			deallocate(GBMap%GBtypes)
528			GBMap%GBtypes => null()
529	kdaily	668	end if
530
531	gezelter	676	if (associated(GBMap%atidToGBtype)) then
532			deallocate(GBMap%atidToGBtype)
533			GBMap%atidToGBtype => null()
534			end if
535	kdaily	668
536	gezelter	981	haveMixingMap = .false.
537
538	gezelter	676	end subroutine destroyGBTypes
539	kdaily	668
540	gezelter	676	end module gayberne
541	kdaily	668