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)
          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

          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, 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
    g2 = g*g

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


#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:	983
Committed:	Tue Jun 6 17:43:28 2006 UTC (19 years, 1 month ago) by gezelter
File size:	16116 byte(s)
Log Message:	testing GB, removing CM drift in Langevin Dynamics, fixing a memory leak, adding a visitor
#	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			GBMap%GBtypes(current)%d = getSigma(myATID)
191			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
238			GBMixingMap(i,j)%sigma0 = sqrt(d1d1 + d2d2)
239			GBMixingMap(i,j)%xa2 = (l1l1 - d1d1)/(l1l1 + d2d2)
240			GBMixingMap(i,j)%xai2 = (l2l2 - d2d2)/(l2l2 + d1d1)
241			GBMixingMap(i,j)%x2 = (l1l1 - d1d1) * (l2l2 - d2d2) / &
242			((l2l2 + d1d1) * (l1l1 + d2d2))
243
244			! assumed LB mixing rules for now:
245
246			GBMixingMap(i,j)%dw = 0.5_dp * (dw1 + dw2)
247			GBMixingMap(i,j)%eps0 = sqrt(e1 * e2)
248
249			er = sqrt(er1 * er2)
250			ermu = er**(1.0_dp / mu)
251			xp = (1.0_dp - ermu) / (1.0_dp + ermu)
252			ap2 = 1.0_dp / (1.0_dp + ermu)
253
254			GBMixingMap(i,j)%xp2 = xp*xp
255			GBMixingMap(i,j)%xpap2 = xp*ap2
256			GBMixingMap(i,j)%xpapi2 = xp/ap2
257
258			if (i.ne.j) then
259			GBMixingMap(j,i)%sigma0 = GBMixingMap(i,j)%sigma0
260			GBMixingMap(j,i)%dw = GBMixingMap(i,j)%dw
261			GBMixingMap(j,i)%eps0 = GBMixingMap(i,j)%eps0
262			GBMixingMap(j,i)%x2 = GBMixingMap(i,j)%x2
263			GBMixingMap(j,i)%xa2 = GBMixingMap(i,j)%xa2
264			GBMixingMap(j,i)%xai2 = GBMixingMap(i,j)%xai2
265			GBMixingMap(j,i)%xp2 = GBMixingMap(i,j)%xp2
266			GBMixingMap(j,i)%xpap2 = GBMixingMap(i,j)%xpap2
267			GBMixingMap(j,i)%xpapi2 = GBMixingMap(i,j)%xpapi2
268			endif
269			enddo
270			enddo
271			haveMixingMap = .true.
272	gezelter	983	mu = getGayBerneMu()
273			nu = getGayBerneNu()
274	gezelter	981	end subroutine createGBMixingMap
275	gezelter	676
276	gezelter	981
277	chrisfen	580	!! gay berne cutoff should be a parameter in globals, this is a temporary
278			!! work around - this should be fixed when gay berne is up and running
279	gezelter	676
280	chrisfen	578	function getGayBerneCut(atomID) result(cutValue)
281	gezelter	676	integer, intent(in) :: atomID
282			integer :: gbt1
283	gezelter	981	real(kind=dp) :: cutValue, l, d
284	gezelter	115
285	gezelter	676	if (GBMap%currentGBtype == 0) then
286			call handleError("GB", "No members in GBMap")
287			return
288			end if
289
290			gbt1 = GBMap%atidToGBtype(atomID)
291	gezelter	981	l = GBMap%GBtypes(gbt1)%l
292			d = GBMap%GBtypes(gbt1)%d
293			cutValue = 2.5_dp*max(l,d)
294	gezelter	676
295	chrisfen	578	end function getGayBerneCut
296
297	gezelter	115	subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, &
298	gezelter	981	pot, Amat, f, t, do_pot)
299	kdaily	529
300	gezelter	115	integer, intent(in) :: atom1, atom2
301	gezelter	676	integer :: atid1, atid2, gbt1, gbt2, id1, id2
302	gezelter	115	real (kind=dp), intent(inout) :: r, r2
303			real (kind=dp), dimension(3), intent(in) :: d
304			real (kind=dp), dimension(3), intent(inout) :: fpair
305			real (kind=dp) :: pot, sw, vpair
306	gezelter	981	real (kind=dp), dimension(9,nLocal) :: Amat
307	gezelter	115	real (kind=dp), dimension(3,nLocal) :: f
308			real (kind=dp), dimension(3,nLocal) :: t
309			logical, intent(in) :: do_pot
310	gezelter	981	real (kind = dp), dimension(3) :: ul1, ul2, rxu1, rxu2, uxu, rhat
311	gezelter	115
312	gezelter	981	real (kind = dp) :: sigma0, dw, eps0, x2, xa2, xai2, xp2, xpap2, xpapi2
313			real (kind = dp) :: e1, e2, eps, sigma, s3, s03, au, bu, a, b, g, g2
314			real (kind = dp) :: U, BigR, R3, R6, R7, R12, R13, H, Hp, fx, fy, fz
315			real (kind = dp) :: dUdr, dUda, dUdb, dUdg, pref1, pref2
316			logical :: i_is_lj, j_is_lj
317
318			if (.not.haveMixingMap) then
319			call createGBMixingMap()
320			endif
321
322	gezelter	676	#ifdef IS_MPI
323			atid1 = atid_Row(atom1)
324			atid2 = atid_Col(atom2)
325			#else
326			atid1 = atid(atom1)
327			atid2 = atid(atom2)
328			#endif
329	gezelter	115
330	gezelter	676	gbt1 = GBMap%atidToGBtype(atid1)
331	gezelter	981	gbt2 = GBMap%atidToGBtype(atid2)
332	gezelter	676
333	gezelter	981	i_is_LJ = GBMap%GBTypes(gbt1)%isLJ
334			j_is_LJ = GBMap%GBTypes(gbt2)%isLJ
335	gezelter	676
336	gezelter	981	sigma0 = GBMixingMap(gbt1, gbt2)%sigma0
337			dw = GBMixingMap(gbt1, gbt2)%dw
338			eps0 = GBMixingMap(gbt1, gbt2)%eps0
339			x2 = GBMixingMap(gbt1, gbt2)%x2
340			xa2 = GBMixingMap(gbt1, gbt2)%xa2
341			xai2 = GBMixingMap(gbt1, gbt2)%xai2
342			xp2 = GBMixingMap(gbt1, gbt2)%xp2
343			xpap2 = GBMixingMap(gbt1, gbt2)%xpap2
344			xpapi2 = GBMixingMap(gbt1, gbt2)%xpapi2
345
346	gezelter	115	#ifdef IS_MPI
347	gezelter	686	ul1(1) = A_Row(7,atom1)
348			ul1(2) = A_Row(8,atom1)
349	gezelter	246	ul1(3) = A_Row(9,atom1)
350	gezelter	115
351	gezelter	686	ul2(1) = A_Col(7,atom2)
352			ul2(2) = A_Col(8,atom2)
353	gezelter	246	ul2(3) = A_Col(9,atom2)
354	gezelter	115	#else
355	gezelter	981	ul1(1) = Amat(7,atom1)
356			ul1(2) = Amat(8,atom1)
357			ul1(3) = Amat(9,atom1)
358	gezelter	115
359	gezelter	981	ul2(1) = Amat(7,atom2)
360			ul2(2) = Amat(8,atom2)
361			ul2(3) = Amat(9,atom2)
362	gezelter	115	#endif
363	kdaily	529
364	gezelter	981	if (i_is_LJ) then
365			a = 0.0_dp
366			ul1 = 0.0_dp
367			else
368			a = d(1)ul1(1) + d(2)ul1(2) + d(3)*ul1(3)
369			endif
370	gezelter	115
371	gezelter	981	if (j_is_LJ) then
372			b = 0.0_dp
373			ul2 = 0.0_dp
374			else
375			b = d(1)ul2(1) + d(2)ul2(2) + d(3)*ul2(3)
376			endif
377	gezelter	115
378	gezelter	981	if (i_is_LJ.or.j_is_LJ) then
379			g = 0.0_dp
380			else
381			g = ul1(1)ul2(1) + ul1(2)ul2(2) + ul1(3)*ul2(3)
382			endif
383	gezelter	115
384	gezelter	981	au = a / r
385			bu = b / r
386			g2 = g*g
387	gezelter	115
388	gezelter	981	H = (xa2 * au + xai2 * bu - 2.0_dpx2aubug) / (1.0_dp - x2*g2)
389			Hp = (xpap2au + xpapi2bu - 2.0_dpxp2aubug) / (1.0_dp - xp2*g2)
390			sigma = sigma0 / sqrt(1.0_dp - H)
391			e1 = 1.0_dp / sqrt(1.0_dp - x2*g2)
392			e2 = 1.0_dp - Hp
393			eps = eps0 * (e1*nu) (e2**mu)
394			BigR = dwsigma0 / (r - sigma + dwsigma0)
395
396			R3 = BigRBigRBigR
397			R6 = R3*R3
398			R7 = R6 * BigR
399			R12 = R6*R6
400			R13 = R6*R7
401	gezelter	115
402	gezelter	981	U = 4.0_dp * eps * (R12 - R6)
403	gezelter	115
404	gezelter	981	s3 = sigmasigmasigma
405			s03 = sigma0sigma0sigma0
406	kdaily	529
407	gezelter	981	pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r)
408	gezelter	983
409	gezelter	981	pref2 = 8.0_dp * eps * s3 * (6.0_dpR13 - 3.0_dpR7) / (dwrs03)
410	gezelter	507
411	gezelter	981	dUdr = - (pref1 * Hp + pref2 * (sigma0sigma0r/s3 - H))
412	kdaily	529
413	gezelter	981	dUda = pref1 * (xpap2au - xp2bug) / (1.0_dp - xp2 g2) &
414			+ pref2 * (xa2 * au - x2 bug) / (1.0_dp - x2 * g2)
415	kdaily	529
416	gezelter	981	dUdb = pref1 * (xpapi2bu - xp2aug) / (1.0_dp - xp2 g2) &
417			+ pref2 * (xai2 * bu - x2 aug) / (1.0_dp - x2 * g2)
418	gezelter	507
419	gezelter	981	dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) &
420			+ 8.0_dp * eps * mu * (R12 - R6) * (xp2aubu - Hpxp2g) / &
421			(1.0_dp - xp2 * g2) / e2 &
422	gezelter	983	+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * &
423	gezelter	981	(x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03)
424
425			rhat = d / r
426	gezelter	507
427	gezelter	983	fx = dUdr * rhat(1) + dUda * ul1(1) + dUdb * ul2(1)
428			fy = dUdr * rhat(2) + dUda * ul1(2) + dUdb * ul2(2)
429			fz = dUdr * rhat(3) + dUda * ul1(3) + dUdb * ul2(3)
430	gezelter	115
431	gezelter	981	rxu1 = cross_product(d, ul1)
432			rxu2 = cross_product(d, ul2)
433			uxu = cross_product(ul1, ul2)
434
435	gezelter	983	!!$ write(,) 'rxu1 = ' , rxu1(1), rxu1(2), rxu1(3)
436			!!$ write(,) 'rxu2 = ' , rxu2(1), rxu2(2), rxu2(3)
437			!!$ write(,) 'uxu = ' , uxu(1), uxu(2), uxu(3)
438			!!$ write(,) 'dUda = ', dUda, dudb, dudg
439
440
441	gezelter	115	#ifdef IS_MPI
442	gezelter	981	f_Row(1,atom1) = f_Row(1,atom1) + fx
443			f_Row(2,atom1) = f_Row(2,atom1) + fy
444			f_Row(3,atom1) = f_Row(3,atom1) + fz
445	kdaily	529
446	gezelter	981	f_Col(1,atom2) = f_Col(1,atom2) - fx
447			f_Col(2,atom2) = f_Col(2,atom2) - fy
448			f_Col(3,atom2) = f_Col(3,atom2) - fz
449	kdaily	529
450	gezelter	981	t_Row(1,atom1) = t_Row(1,atom1) + dUdarxu1(1) - dUdguxu(1)
451			t_Row(2,atom1) = t_Row(2,atom1) + dUdarxu1(2) - dUdguxu(2)
452			t_Row(3,atom1) = t_Row(3,atom1) + dUdarxu1(3) - dUdguxu(3)
453
454			t_Col(1,atom2) = t_Col(1,atom2) + dUdbrxu2(1) + dUdguxu(1)
455			t_Col(2,atom2) = t_Col(2,atom2) + dUdbrxu2(2) + dUdguxu(2)
456			t_Col(3,atom2) = t_Col(3,atom2) + dUdbrxu2(3) + dUdguxu(3)
457	gezelter	115	#else
458	gezelter	981	f(1,atom1) = f(1,atom1) + fx
459			f(2,atom1) = f(2,atom1) + fy
460			f(3,atom1) = f(3,atom1) + fz
461	kdaily	529
462	gezelter	981	f(1,atom2) = f(1,atom2) - fx
463			f(2,atom2) = f(2,atom2) - fy
464			f(3,atom2) = f(3,atom2) - fz
465	kdaily	529
466	gezelter	981	t(1,atom1) = t(1,atom1) + dUdarxu1(1) - dUdguxu(1)
467			t(2,atom1) = t(2,atom1) + dUdarxu1(2) - dUdguxu(2)
468			t(3,atom1) = t(3,atom1) + dUdarxu1(3) - dUdguxu(3)
469
470			t(1,atom2) = t(1,atom2) + dUdbrxu2(1) + dUdguxu(1)
471			t(2,atom2) = t(2,atom2) + dUdbrxu2(2) + dUdguxu(2)
472			t(3,atom2) = t(3,atom2) + dUdbrxu2(3) + dUdguxu(3)
473	gezelter	115	#endif
474	kdaily	668
475	gezelter	115	if (do_pot) then
476			#ifdef IS_MPI
477	gezelter	981	pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0Usw
478			pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0Usw
479	gezelter	115	#else
480	gezelter	981	pot = pot + U*sw
481	gezelter	115	#endif
482			endif
483	gezelter	676
484	gezelter	981	vpair = vpair + U*sw
485	gezelter	115	#ifdef IS_MPI
486			id1 = AtomRowToGlobal(atom1)
487			id2 = AtomColToGlobal(atom2)
488			#else
489			id1 = atom1
490			id2 = atom2
491			#endif
492	kdaily	529
493	gezelter	115	if (molMembershipList(id1) .ne. molMembershipList(id2)) then
494	kdaily	529
495	gezelter	981	fpair(1) = fpair(1) + fx
496			fpair(2) = fpair(2) + fy
497			fpair(3) = fpair(3) + fz
498	kdaily	529
499	gezelter	115	endif
500	kdaily	529
501	gezelter	115	return
502			end subroutine do_gb_pair
503	gezelter	981
504	gezelter	676	subroutine destroyGBTypes()
505
506			GBMap%nGBtypes = 0
507			GBMap%currentGBtype = 0
508	kdaily	668
509	gezelter	676	if (associated(GBMap%GBtypes)) then
510			deallocate(GBMap%GBtypes)
511			GBMap%GBtypes => null()
512	kdaily	668	end if
513
514	gezelter	676	if (associated(GBMap%atidToGBtype)) then
515			deallocate(GBMap%atidToGBtype)
516			GBMap%atidToGBtype => null()
517			end if
518	kdaily	668
519	gezelter	981	haveMixingMap = .false.
520
521	gezelter	676	end subroutine destroyGBTypes
522	kdaily	668
523	gezelter	676	end module gayberne
524	kdaily	668