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 = 1, 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
       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   

    ! sigma is actually sqrt(2)*l  for prolate ellipsoids
    
    cutValue = 2.5_dp*sqrt(2.0_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:	1010
Committed:	Mon Jul 24 14:51:09 2006 UTC (19 years, 3 months ago) by xsun
File size:	16087 byte(s)
Log Message:	fixed a getSigma bug
#	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	xsun	1010	do j = 1, 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			enddo
261			enddo
262			haveMixingMap = .true.
263	gezelter	983	mu = getGayBerneMu()
264			nu = getGayBerneNu()
265	gezelter	981	end subroutine createGBMixingMap
266	gezelter	676
267	gezelter	981
268	chrisfen	580	!! gay berne cutoff should be a parameter in globals, this is a temporary
269			!! work around - this should be fixed when gay berne is up and running
270	gezelter	676
271	chrisfen	578	function getGayBerneCut(atomID) result(cutValue)
272	gezelter	676	integer, intent(in) :: atomID
273			integer :: gbt1
274	gezelter	981	real(kind=dp) :: cutValue, l, d
275	gezelter	115
276	gezelter	676	if (GBMap%currentGBtype == 0) then
277			call handleError("GB", "No members in GBMap")
278			return
279			end if
280
281			gbt1 = GBMap%atidToGBtype(atomID)
282	gezelter	981	l = GBMap%GBtypes(gbt1)%l
283			d = GBMap%GBtypes(gbt1)%d
284	gezelter	676
285	xsun	1010	! sigma is actually sqrt(2)*l for prolate ellipsoids
286
287			cutValue = 2.5_dpsqrt(2.0_dp)max(l,d)
288
289	chrisfen	578	end function getGayBerneCut
290
291	gezelter	115	subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, &
292	gezelter	981	pot, Amat, f, t, do_pot)
293	kdaily	529
294	gezelter	115	integer, intent(in) :: atom1, atom2
295	gezelter	676	integer :: atid1, atid2, gbt1, gbt2, id1, id2
296	gezelter	115	real (kind=dp), intent(inout) :: r, r2
297			real (kind=dp), dimension(3), intent(in) :: d
298			real (kind=dp), dimension(3), intent(inout) :: fpair
299			real (kind=dp) :: pot, sw, vpair
300	gezelter	981	real (kind=dp), dimension(9,nLocal) :: Amat
301	gezelter	115	real (kind=dp), dimension(3,nLocal) :: f
302			real (kind=dp), dimension(3,nLocal) :: t
303			logical, intent(in) :: do_pot
304	gezelter	981	real (kind = dp), dimension(3) :: ul1, ul2, rxu1, rxu2, uxu, rhat
305	gezelter	115
306	gezelter	981	real (kind = dp) :: sigma0, dw, eps0, x2, xa2, xai2, xp2, xpap2, xpapi2
307	kdaily	997	real (kind = dp) :: e1, e2, eps, sigma, s3, s03, au2, bu2, au, bu, a, b, g, g2
308	gezelter	981	real (kind = dp) :: U, BigR, R3, R6, R7, R12, R13, H, Hp, fx, fy, fz
309			real (kind = dp) :: dUdr, dUda, dUdb, dUdg, pref1, pref2
310			logical :: i_is_lj, j_is_lj
311
312			if (.not.haveMixingMap) then
313			call createGBMixingMap()
314			endif
315
316	gezelter	676	#ifdef IS_MPI
317			atid1 = atid_Row(atom1)
318			atid2 = atid_Col(atom2)
319			#else
320			atid1 = atid(atom1)
321			atid2 = atid(atom2)
322			#endif
323	gezelter	115
324	gezelter	676	gbt1 = GBMap%atidToGBtype(atid1)
325	gezelter	981	gbt2 = GBMap%atidToGBtype(atid2)
326	gezelter	676
327	gezelter	981	i_is_LJ = GBMap%GBTypes(gbt1)%isLJ
328			j_is_LJ = GBMap%GBTypes(gbt2)%isLJ
329	gezelter	676
330	gezelter	981	sigma0 = GBMixingMap(gbt1, gbt2)%sigma0
331			dw = GBMixingMap(gbt1, gbt2)%dw
332			eps0 = GBMixingMap(gbt1, gbt2)%eps0
333			x2 = GBMixingMap(gbt1, gbt2)%x2
334			xa2 = GBMixingMap(gbt1, gbt2)%xa2
335			xai2 = GBMixingMap(gbt1, gbt2)%xai2
336			xp2 = GBMixingMap(gbt1, gbt2)%xp2
337			xpap2 = GBMixingMap(gbt1, gbt2)%xpap2
338			xpapi2 = GBMixingMap(gbt1, gbt2)%xpapi2
339
340	gezelter	115	#ifdef IS_MPI
341	gezelter	686	ul1(1) = A_Row(7,atom1)
342			ul1(2) = A_Row(8,atom1)
343	gezelter	246	ul1(3) = A_Row(9,atom1)
344	gezelter	115
345	gezelter	686	ul2(1) = A_Col(7,atom2)
346			ul2(2) = A_Col(8,atom2)
347	gezelter	246	ul2(3) = A_Col(9,atom2)
348	gezelter	115	#else
349	gezelter	981	ul1(1) = Amat(7,atom1)
350			ul1(2) = Amat(8,atom1)
351			ul1(3) = Amat(9,atom1)
352	gezelter	115
353	gezelter	981	ul2(1) = Amat(7,atom2)
354			ul2(2) = Amat(8,atom2)
355			ul2(3) = Amat(9,atom2)
356	gezelter	115	#endif
357	kdaily	529
358	gezelter	981	if (i_is_LJ) then
359			a = 0.0_dp
360			ul1 = 0.0_dp
361			else
362			a = d(1)ul1(1) + d(2)ul1(2) + d(3)*ul1(3)
363			endif
364	gezelter	115
365	gezelter	981	if (j_is_LJ) then
366			b = 0.0_dp
367			ul2 = 0.0_dp
368			else
369			b = d(1)ul2(1) + d(2)ul2(2) + d(3)*ul2(3)
370			endif
371	gezelter	115
372	gezelter	981	if (i_is_LJ.or.j_is_LJ) then
373			g = 0.0_dp
374			else
375			g = ul1(1)ul2(1) + ul1(2)ul2(2) + ul1(3)*ul2(3)
376			endif
377	gezelter	1002
378	gezelter	981	au = a / r
379			bu = b / r
380	kdaily	997
381	gezelter	1002	au2 = au * au
382			bu2 = bu * bu
383			g2 = g * g
384	gezelter	115
385	kdaily	997	H = (xa2 * au2 + xai2 * bu2 - 2.0_dpx2aubug) / (1.0_dp - x2*g2)
386			Hp = (xpap2au2 + xpapi2bu2 - 2.0_dpxp2aubug) / (1.0_dp - xp2*g2)
387	gezelter	1002
388	gezelter	981	sigma = sigma0 / sqrt(1.0_dp - H)
389			e1 = 1.0_dp / sqrt(1.0_dp - x2*g2)
390			e2 = 1.0_dp - Hp
391			eps = eps0 * (e1*nu) (e2**mu)
392			BigR = dwsigma0 / (r - sigma + dwsigma0)
393
394			R3 = BigRBigRBigR
395			R6 = R3*R3
396			R7 = R6 * BigR
397			R12 = R6*R6
398			R13 = R6*R7
399	gezelter	115
400	gezelter	981	U = 4.0_dp * eps * (R12 - R6)
401	gezelter	115
402	gezelter	981	s3 = sigmasigmasigma
403			s03 = sigma0sigma0sigma0
404	kdaily	529
405	gezelter	981	pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r)
406	gezelter	983
407	gezelter	981	pref2 = 8.0_dp * eps * s3 * (6.0_dpR13 - 3.0_dpR7) / (dwrs03)
408	gezelter	507
409	kdaily	997	dUdr = - (pref1 * Hp + pref2 * (sigma0sigma0r/s3 + H))
410	kdaily	529
411	gezelter	981	dUda = pref1 * (xpap2au - xp2bug) / (1.0_dp - xp2 g2) &
412			+ pref2 * (xa2 * au - x2 bug) / (1.0_dp - x2 * g2)
413	kdaily	997
414	gezelter	981	dUdb = pref1 * (xpapi2bu - xp2aug) / (1.0_dp - xp2 g2) &
415			+ pref2 * (xai2 * bu - x2 aug) / (1.0_dp - x2 * g2)
416	gezelter	507
417	gezelter	981	dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) &
418			+ 8.0_dp * eps * mu * (R12 - R6) * (xp2aubu - Hpxp2g) / &
419			(1.0_dp - xp2 * g2) / e2 &
420	gezelter	983	+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * &
421	gezelter	981	(x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03)
422	kdaily	997
423	gezelter	981
424			rhat = d / r
425	gezelter	507
426	gezelter	983	fx = dUdr * rhat(1) + dUda * ul1(1) + dUdb * ul2(1)
427			fy = dUdr * rhat(2) + dUda * ul1(2) + dUdb * ul2(2)
428			fz = dUdr * rhat(3) + dUda * ul1(3) + dUdb * ul2(3)
429	gezelter	115
430	gezelter	981	rxu1 = cross_product(d, ul1)
431			rxu2 = cross_product(d, ul2)
432			uxu = cross_product(ul1, ul2)
433	kdaily	997
434			!!$ write(,) 'pref = ' , pref1, pref2
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	kdaily	997	!!$ write(,) 'dUda = ', dUda, dudb, dudg, dudr
439			!!$ write(,) 'H = ', H,hp,sigma, e1, e2, BigR
440			!!$ write(,) 'chi = ', xa2, xai2, x2
441			!!$ write(,) 'chip = ', xpap2, xpapi2, xp2
442			!!$ write(,) 'eps = ', eps0, e1, e2, eps
443			!!$ write(,) 'U =', U, pref1, pref2
444			!!$ write(,) 'f =', fx, fy, fz
445			!!$ write(,) 'au =', au, bu, g
446			!!$
447
448
449	gezelter	115	#ifdef IS_MPI
450	gezelter	981	f_Row(1,atom1) = f_Row(1,atom1) + fx
451			f_Row(2,atom1) = f_Row(2,atom1) + fy
452			f_Row(3,atom1) = f_Row(3,atom1) + fz
453	kdaily	529
454	gezelter	981	f_Col(1,atom2) = f_Col(1,atom2) - fx
455			f_Col(2,atom2) = f_Col(2,atom2) - fy
456			f_Col(3,atom2) = f_Col(3,atom2) - fz
457	kdaily	529
458	gezelter	981	t_Row(1,atom1) = t_Row(1,atom1) + dUdarxu1(1) - dUdguxu(1)
459			t_Row(2,atom1) = t_Row(2,atom1) + dUdarxu1(2) - dUdguxu(2)
460			t_Row(3,atom1) = t_Row(3,atom1) + dUdarxu1(3) - dUdguxu(3)
461
462			t_Col(1,atom2) = t_Col(1,atom2) + dUdbrxu2(1) + dUdguxu(1)
463			t_Col(2,atom2) = t_Col(2,atom2) + dUdbrxu2(2) + dUdguxu(2)
464			t_Col(3,atom2) = t_Col(3,atom2) + dUdbrxu2(3) + dUdguxu(3)
465	gezelter	115	#else
466	gezelter	981	f(1,atom1) = f(1,atom1) + fx
467			f(2,atom1) = f(2,atom1) + fy
468			f(3,atom1) = f(3,atom1) + fz
469	kdaily	529
470	gezelter	981	f(1,atom2) = f(1,atom2) - fx
471			f(2,atom2) = f(2,atom2) - fy
472			f(3,atom2) = f(3,atom2) - fz
473	kdaily	529
474	gezelter	981	t(1,atom1) = t(1,atom1) + dUdarxu1(1) - dUdguxu(1)
475			t(2,atom1) = t(2,atom1) + dUdarxu1(2) - dUdguxu(2)
476			t(3,atom1) = t(3,atom1) + dUdarxu1(3) - dUdguxu(3)
477
478			t(1,atom2) = t(1,atom2) + dUdbrxu2(1) + dUdguxu(1)
479			t(2,atom2) = t(2,atom2) + dUdbrxu2(2) + dUdguxu(2)
480			t(3,atom2) = t(3,atom2) + dUdbrxu2(3) + dUdguxu(3)
481	gezelter	115	#endif
482	kdaily	668
483	gezelter	115	if (do_pot) then
484			#ifdef IS_MPI
485	gezelter	981	pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0Usw
486			pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0Usw
487	gezelter	115	#else
488	gezelter	981	pot = pot + U*sw
489	gezelter	115	#endif
490			endif
491	gezelter	676
492	gezelter	981	vpair = vpair + U*sw
493	gezelter	115	#ifdef IS_MPI
494			id1 = AtomRowToGlobal(atom1)
495			id2 = AtomColToGlobal(atom2)
496			#else
497			id1 = atom1
498			id2 = atom2
499			#endif
500	kdaily	529
501	gezelter	115	if (molMembershipList(id1) .ne. molMembershipList(id2)) then
502	kdaily	529
503	gezelter	981	fpair(1) = fpair(1) + fx
504			fpair(2) = fpair(2) + fy
505			fpair(3) = fpair(3) + fz
506	kdaily	529
507	gezelter	115	endif
508	kdaily	529
509	gezelter	115	return
510			end subroutine do_gb_pair
511	gezelter	981
512	gezelter	676	subroutine destroyGBTypes()
513
514			GBMap%nGBtypes = 0
515			GBMap%currentGBtype = 0
516	kdaily	668
517	gezelter	676	if (associated(GBMap%GBtypes)) then
518			deallocate(GBMap%GBtypes)
519			GBMap%GBtypes => null()
520	kdaily	668	end if
521
522	gezelter	676	if (associated(GBMap%atidToGBtype)) then
523			deallocate(GBMap%atidToGBtype)
524			GBMap%atidToGBtype => null()
525			end if
526	kdaily	668
527	gezelter	981	haveMixingMap = .false.
528
529	gezelter	676	end subroutine destroyGBTypes
530	kdaily	668
531	gezelter	676	end module gayberne
532	kdaily	668