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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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|
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|
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module gayberne |
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use force_globals |
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use definitions |
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use simulation |
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use atype_module |
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use vector_class |
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use status |
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use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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implicit none |
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|
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private |
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|
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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public :: newGBtype |
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public :: do_gb_pair |
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public :: do_gb_lj_pair |
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public :: getGayBerneCut |
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public :: destroyGBtypes |
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|
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type :: GBtype |
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integer :: atid |
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real(kind = dp ) :: sigma |
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real(kind = dp ) :: l2b_ratio |
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real(kind = dp ) :: eps |
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real(kind = dp ) :: eps_ratio |
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real(kind = dp ) :: mu |
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real(kind = dp ) :: nu |
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real(kind = dp ) :: sigma_l |
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real(kind = dp ) :: eps_l |
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end type GBtype |
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|
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type, private :: GBList |
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integer :: nGBtypes = 0 |
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integer :: currentGBtype = 0 |
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type(GBtype), pointer :: GBtypes(:) => null() |
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integer, pointer :: atidToGBtype(:) => null() |
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end type GBList |
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|
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type(GBList), save :: GBMap |
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|
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contains |
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|
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subroutine newGBtype(c_ident, sigma, l2b_ratio, eps, eps_ratio, mu, nu, & |
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status) |
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|
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integer, intent(in) :: c_ident |
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real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
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real( kind = dp ), intent(in) :: mu, nu |
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integer, intent(out) :: status |
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|
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integer :: nGBTypes, ntypes, myATID |
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integer, pointer :: MatchList(:) => null() |
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integer :: current, i |
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status = 0 |
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|
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if (.not.associated(GBMap%GBtypes)) then |
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|
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call getMatchingElementList(atypes, "is_GayBerne", .true., & |
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nGBtypes, MatchList) |
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|
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GBMap%nGBtypes = nGBtypes |
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|
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allocate(GBMap%GBtypes(nGBtypes)) |
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|
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ntypes = getSize(atypes) |
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|
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allocate(GBMap%atidToGBtype(ntypes)) |
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|
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!! initialize atidToGBtype to -1 so that we can use this |
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!! array to figure out which atom comes first in the GBLJ |
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!! routine |
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|
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do i = 1, ntypes |
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GBMap%atidToGBtype(i) = -1 |
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enddo |
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|
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endif |
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|
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GBMap%currentGBtype = GBMap%currentGBtype + 1 |
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current = GBMap%currentGBtype |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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GBMap%atidToGBtype(myATID) = current |
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GBMap%GBtypes(current)%atid = myATID |
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GBMap%GBtypes(current)%sigma = sigma |
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GBMap%GBtypes(current)%l2b_ratio = l2b_ratio |
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GBMap%GBtypes(current)%eps = eps |
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GBMap%GBtypes(current)%eps_ratio = eps_ratio |
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GBMap%GBtypes(current)%mu = mu |
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GBMap%GBtypes(current)%nu = nu |
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GBMap%GBtypes(current)%sigma_l = sigma*l2b_ratio |
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GBMap%GBtypes(current)%eps_l = eps*eps_ratio |
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|
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return |
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end subroutine newGBtype |
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|
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|
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!! gay berne cutoff should be a parameter in globals, this is a temporary |
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!! work around - this should be fixed when gay berne is up and running |
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|
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function getGayBerneCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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integer :: gbt1 |
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real(kind=dp) :: cutValue, sigma, l2b_ratio |
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|
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if (GBMap%currentGBtype == 0) then |
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call handleError("GB", "No members in GBMap") |
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return |
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end if |
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|
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gbt1 = GBMap%atidToGBtype(atomID) |
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sigma = GBMap%GBtypes(gbt1)%sigma |
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l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
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|
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cutValue = l2b_ratio*sigma*2.5_dp |
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end function getGayBerneCut |
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|
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subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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|
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integer, intent(in) :: atom1, atom2 |
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integer :: atid1, atid2, gbt1, gbt2, id1, id2 |
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real (kind=dp), intent(inout) :: r, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, sw, vpair |
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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(in) :: do_pot |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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|
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real(kind=dp) :: sigma, l2b_ratio, epsilon, eps_ratio, mu, nu, sigma_l, eps_l |
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real(kind=dp) :: chi, chiprime, emu, s2 |
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real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
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real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
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real(kind=dp) :: opXdot, omXdot, opXpdot, omXpdot, pref, gfact |
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real(kind=dp) :: BigR, Ri, Ri2, Ri6, Ri7, Ri12, Ri13, R126, R137 |
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real(kind=dp) :: dru1dx, dru1dy, dru1dz |
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real(kind=dp) :: dru2dx, dru2dy, dru2dz |
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real(kind=dp) :: dBigRdx, dBigRdy, dBigRdz |
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real(kind=dp) :: dBigRdu1x, dBigRdu1y, dBigRdu1z |
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real(kind=dp) :: dBigRdu2x, dBigRdu2y, dBigRdu2z |
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real(kind=dp) :: dUdx, dUdy, dUdz |
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real(kind=dp) :: dUdu1x, dUdu1y, dUdu1z, dUdu2x, dUdu2y, dUdu2z |
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real(kind=dp) :: dcE, dcEdu1x, dcEdu1y, dcEdu1z, dcEdu2x, dcEdu2y, dcEdu2z |
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real(kind=dp) :: depsdu1x, depsdu1y, depsdu1z, depsdu2x, depsdu2y, depsdu2z |
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real(kind=dp) :: drdx, drdy, drdz |
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real(kind=dp) :: dgdx, dgdy, dgdz |
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real(kind=dp) :: dgdu1x, dgdu1y, dgdu1z, dgdu2x, dgdu2y, dgdu2z |
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real(kind=dp) :: dgpdx, dgpdy, dgpdz |
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real(kind=dp) :: dgpdu1x, dgpdu1y, dgpdu1z, dgpdu2x, dgpdu2y, dgpdu2z |
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real(kind=dp) :: line1a, line1bx, line1by, line1bz |
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real(kind=dp) :: line2a, line2bx, line2by, line2bz |
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real(kind=dp) :: line3a, line3b, line3, line3x, line3y, line3z |
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real(kind=dp) :: term1x, term1y, term1z, term1u1x, term1u1y, term1u1z |
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real(kind=dp) :: term1u2x, term1u2y, term1u2z |
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real(kind=dp) :: term2a, term2b, term2u1x, term2u1y, term2u1z |
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real(kind=dp) :: term2u2x, term2u2y, term2u2z |
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real(kind=dp) :: yick1, yick2, mess1, mess2 |
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|
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#ifdef IS_MPI |
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atid1 = atid_Row(atom1) |
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atid2 = atid_Col(atom2) |
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#else |
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atid1 = atid(atom1) |
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atid2 = atid(atom2) |
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#endif |
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|
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gbt1 = GBMap%atidToGBtype(atid1) |
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gbt2 = GBMap%atidToGBtype(atid2) |
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|
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if (gbt1 .eq. gbt2) then |
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sigma = GBMap%GBtypes(gbt1)%sigma |
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l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
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epsilon = GBMap%GBtypes(gbt1)%eps |
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eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
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mu = GBMap%GBtypes(gbt1)%mu |
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nu = GBMap%GBtypes(gbt1)%nu |
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sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
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eps_l = GBMap%GBtypes(gbt1)%eps_l |
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else |
232 |
call handleError("GB", "GB-pair was called with two different GB types! OOPSE can only handle interactions for one GB type at a time.") |
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endif |
234 |
|
235 |
s2 = (l2b_ratio)**2 |
236 |
emu = (eps_ratio)**(1.0d0/mu) |
237 |
|
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chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
239 |
chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
240 |
|
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r4 = r2*r2 |
242 |
|
243 |
#ifdef IS_MPI |
244 |
ul1(1) = A_Row(3,atom1) |
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ul1(2) = A_Row(6,atom1) |
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ul1(3) = A_Row(9,atom1) |
247 |
|
248 |
ul2(1) = A_Col(3,atom2) |
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ul2(2) = A_Col(6,atom2) |
250 |
ul2(3) = A_Col(9,atom2) |
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#else |
252 |
ul1(1) = A(3,atom1) |
253 |
ul1(2) = A(6,atom1) |
254 |
ul1(3) = A(9,atom1) |
255 |
|
256 |
ul2(1) = A(3,atom2) |
257 |
ul2(2) = A(6,atom2) |
258 |
ul2(3) = A(9,atom2) |
259 |
#endif |
260 |
|
261 |
dru1dx = ul1(1) |
262 |
dru2dx = ul2(1) |
263 |
dru1dy = ul1(2) |
264 |
dru2dy = ul2(2) |
265 |
dru1dz = ul1(3) |
266 |
dru2dz = ul2(3) |
267 |
|
268 |
drdx = d(1) / r |
269 |
drdy = d(2) / r |
270 |
drdz = d(3) / r |
271 |
|
272 |
! do some dot products: |
273 |
! NB the r in these dot products is the actual intermolecular vector, |
274 |
! and is not the unit vector in that direction. |
275 |
|
276 |
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
277 |
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
278 |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
279 |
|
280 |
! This stuff is all for the calculation of g(Chi) and dgdx |
281 |
! Line numbers roughly follow the lines in equation A25 of Luckhurst |
282 |
! et al. Liquid Crystals 8, 451-464 (1990). |
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! We note however, that there are some major typos in that Appendix |
284 |
! of the Luckhurst paper, particularly in equations A23, A29 and A31 |
285 |
! We have attempted to correct them below. |
286 |
|
287 |
dotsum = rdotu1+rdotu2 |
288 |
dotdiff = rdotu1-rdotu2 |
289 |
ds2 = dotsum*dotsum |
290 |
dd2 = dotdiff*dotdiff |
291 |
|
292 |
opXdot = 1.0d0 + Chi*u1dotu2 |
293 |
omXdot = 1.0d0 - Chi*u1dotu2 |
294 |
opXpdot = 1.0d0 + ChiPrime*u1dotu2 |
295 |
omXpdot = 1.0d0 - ChiPrime*u1dotu2 |
296 |
|
297 |
line1a = dotsum/opXdot |
298 |
line1bx = dru1dx + dru2dx |
299 |
line1by = dru1dy + dru2dy |
300 |
line1bz = dru1dz + dru2dz |
301 |
|
302 |
line2a = dotdiff/omXdot |
303 |
line2bx = dru1dx - dru2dx |
304 |
line2by = dru1dy - dru2dy |
305 |
line2bz = dru1dz - dru2dz |
306 |
|
307 |
term1x = -Chi*(line1a*line1bx + line2a*line2bx)/r2 |
308 |
term1y = -Chi*(line1a*line1by + line2a*line2by)/r2 |
309 |
term1z = -Chi*(line1a*line1bz + line2a*line2bz)/r2 |
310 |
|
311 |
line3a = ds2/opXdot |
312 |
line3b = dd2/omXdot |
313 |
line3 = Chi*(line3a + line3b)/r4 |
314 |
line3x = d(1)*line3 |
315 |
line3y = d(2)*line3 |
316 |
line3z = d(3)*line3 |
317 |
|
318 |
dgdx = term1x + line3x |
319 |
dgdy = term1y + line3y |
320 |
dgdz = term1z + line3z |
321 |
|
322 |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
323 |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
324 |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
325 |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
326 |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
327 |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
328 |
|
329 |
term2a = -line3a/opXdot |
330 |
term2b = line3b/omXdot |
331 |
|
332 |
term2u1x = Chi*ul2(1)*(term2a + term2b) |
333 |
term2u1y = Chi*ul2(2)*(term2a + term2b) |
334 |
term2u1z = Chi*ul2(3)*(term2a + term2b) |
335 |
term2u2x = Chi*ul1(1)*(term2a + term2b) |
336 |
term2u2y = Chi*ul1(2)*(term2a + term2b) |
337 |
term2u2z = Chi*ul1(3)*(term2a + term2b) |
338 |
|
339 |
pref = -Chi*0.5d0/r2 |
340 |
|
341 |
dgdu1x = pref*(term1u1x+term2u1x) |
342 |
dgdu1y = pref*(term1u1y+term2u1y) |
343 |
dgdu1z = pref*(term1u1z+term2u1z) |
344 |
dgdu2x = pref*(term1u2x+term2u2x) |
345 |
dgdu2y = pref*(term1u2y+term2u2y) |
346 |
dgdu2z = pref*(term1u2z+term2u2z) |
347 |
|
348 |
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
349 |
|
350 |
BigR = (r - sigma*(g**(-0.5d0)) + sigma)/sigma |
351 |
Ri = 1.0d0/BigR |
352 |
Ri2 = Ri*Ri |
353 |
Ri6 = Ri2*Ri2*Ri2 |
354 |
Ri7 = Ri6*Ri |
355 |
Ri12 = Ri6*Ri6 |
356 |
Ri13 = Ri6*Ri7 |
357 |
|
358 |
gfact = (g**(-1.5d0))*0.5d0 |
359 |
|
360 |
dBigRdx = drdx/sigma + dgdx*gfact |
361 |
dBigRdy = drdy/sigma + dgdy*gfact |
362 |
dBigRdz = drdz/sigma + dgdz*gfact |
363 |
|
364 |
dBigRdu1x = dgdu1x*gfact |
365 |
dBigRdu1y = dgdu1y*gfact |
366 |
dBigRdu1z = dgdu1z*gfact |
367 |
dBigRdu2x = dgdu2x*gfact |
368 |
dBigRdu2y = dgdu2y*gfact |
369 |
dBigRdu2z = dgdu2z*gfact |
370 |
|
371 |
! Now, we must do it again for g(ChiPrime) and dgpdx |
372 |
|
373 |
line1a = dotsum/opXpdot |
374 |
line2a = dotdiff/omXpdot |
375 |
term1x = -ChiPrime*(line1a*line1bx + line2a*line2bx)/r2 |
376 |
term1y = -ChiPrime*(line1a*line1by + line2a*line2by)/r2 |
377 |
term1z = -ChiPrime*(line1a*line1bz + line2a*line2bz)/r2 |
378 |
line3a = ds2/opXpdot |
379 |
line3b = dd2/omXpdot |
380 |
line3 = ChiPrime*(line3a + line3b)/r4 |
381 |
line3x = d(1)*line3 |
382 |
line3y = d(2)*line3 |
383 |
line3z = d(3)*line3 |
384 |
|
385 |
dgpdx = term1x + line3x |
386 |
dgpdy = term1y + line3y |
387 |
dgpdz = term1z + line3z |
388 |
|
389 |
term1u1x = 2.00d0*(line1a+line2a)*d(1) |
390 |
term1u1y = 2.00d0*(line1a+line2a)*d(2) |
391 |
term1u1z = 2.00d0*(line1a+line2a)*d(3) |
392 |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
393 |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
394 |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
395 |
|
396 |
term2a = -line3a/opXpdot |
397 |
term2b = line3b/omXpdot |
398 |
|
399 |
term2u1x = ChiPrime*ul2(1)*(term2a + term2b) |
400 |
term2u1y = ChiPrime*ul2(2)*(term2a + term2b) |
401 |
term2u1z = ChiPrime*ul2(3)*(term2a + term2b) |
402 |
term2u2x = ChiPrime*ul1(1)*(term2a + term2b) |
403 |
term2u2y = ChiPrime*ul1(2)*(term2a + term2b) |
404 |
term2u2z = ChiPrime*ul1(3)*(term2a + term2b) |
405 |
|
406 |
pref = -ChiPrime*0.5d0/r2 |
407 |
|
408 |
dgpdu1x = pref*(term1u1x+term2u1x) |
409 |
dgpdu1y = pref*(term1u1y+term2u1y) |
410 |
dgpdu1z = pref*(term1u1z+term2u1z) |
411 |
dgpdu2x = pref*(term1u2x+term2u2x) |
412 |
dgpdu2y = pref*(term1u2y+term2u2y) |
413 |
dgpdu2z = pref*(term1u2z+term2u2z) |
414 |
|
415 |
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
416 |
gmu = gp**mu |
417 |
gpi = 1.0d0 / gp |
418 |
gmum = gmu*gpi |
419 |
|
420 |
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
421 |
!!$ |
422 |
!!$ dcE = -(curlyE**3)*Chi*Chi*u1dotu2 |
423 |
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
424 |
|
425 |
dcEdu1x = dcE*ul2(1) |
426 |
dcEdu1y = dcE*ul2(2) |
427 |
dcEdu1z = dcE*ul2(3) |
428 |
dcEdu2x = dcE*ul1(1) |
429 |
dcEdu2y = dcE*ul1(2) |
430 |
dcEdu2z = dcE*ul1(3) |
431 |
|
432 |
enu = curlyE**nu |
433 |
enum = enu/curlyE |
434 |
|
435 |
eps = epsilon*enu*gmu |
436 |
|
437 |
yick1 = epsilon*enu*mu*gmum |
438 |
yick2 = epsilon*gmu*nu*enum |
439 |
|
440 |
depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
441 |
depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
442 |
depsdu1z = yick1*dgpdu1z + yick2*dcEdu1z |
443 |
depsdu2x = yick1*dgpdu2x + yick2*dcEdu2x |
444 |
depsdu2y = yick1*dgpdu2y + yick2*dcEdu2y |
445 |
depsdu2z = yick1*dgpdu2z + yick2*dcEdu2z |
446 |
|
447 |
R126 = Ri12 - Ri6 |
448 |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
449 |
|
450 |
mess1 = gmu*R137 |
451 |
mess2 = R126*mu*gmum |
452 |
|
453 |
dUdx = 4.0d0*epsilon*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
454 |
dUdy = 4.0d0*epsilon*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
455 |
dUdz = 4.0d0*epsilon*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
456 |
|
457 |
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
458 |
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
459 |
dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z)*sw |
460 |
dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x)*sw |
461 |
dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y)*sw |
462 |
dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z)*sw |
463 |
|
464 |
#ifdef IS_MPI |
465 |
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
466 |
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
467 |
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
468 |
|
469 |
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
470 |
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
471 |
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
472 |
|
473 |
t_Row(1,atom1) = t_Row(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
474 |
t_Row(2,atom1) = t_Row(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
475 |
t_Row(3,atom1) = t_Row(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
476 |
|
477 |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(3)*dUdu2y + ul2(2)*dUdu2z |
478 |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(1)*dUdu2z + ul2(3)*dUdu2x |
479 |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(2)*dUdu2x + ul2(1)*dUdu2y |
480 |
#else |
481 |
f(1,atom1) = f(1,atom1) + dUdx |
482 |
f(2,atom1) = f(2,atom1) + dUdy |
483 |
f(3,atom1) = f(3,atom1) + dUdz |
484 |
|
485 |
f(1,atom2) = f(1,atom2) - dUdx |
486 |
f(2,atom2) = f(2,atom2) - dUdy |
487 |
f(3,atom2) = f(3,atom2) - dUdz |
488 |
|
489 |
t(1,atom1) = t(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
490 |
t(2,atom1) = t(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
491 |
t(3,atom1) = t(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
492 |
|
493 |
t(1,atom2) = t(1,atom2)- ul2(3)*dUdu2y + ul2(2)*dUdu2z |
494 |
t(2,atom2) = t(2,atom2)- ul2(1)*dUdu2z + ul2(3)*dUdu2x |
495 |
t(3,atom2) = t(3,atom2)- ul2(2)*dUdu2x + ul2(1)*dUdu2y |
496 |
#endif |
497 |
|
498 |
if (do_pot) then |
499 |
#ifdef IS_MPI |
500 |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
501 |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
502 |
#else |
503 |
pot = pot + 4.0*eps*R126*sw |
504 |
#endif |
505 |
endif |
506 |
|
507 |
vpair = vpair + 4.0*eps*R126 |
508 |
#ifdef IS_MPI |
509 |
id1 = AtomRowToGlobal(atom1) |
510 |
id2 = AtomColToGlobal(atom2) |
511 |
#else |
512 |
id1 = atom1 |
513 |
id2 = atom2 |
514 |
#endif |
515 |
|
516 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
517 |
|
518 |
fpair(1) = fpair(1) + dUdx |
519 |
fpair(2) = fpair(2) + dUdy |
520 |
fpair(3) = fpair(3) + dUdz |
521 |
|
522 |
endif |
523 |
|
524 |
return |
525 |
end subroutine do_gb_pair |
526 |
|
527 |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
528 |
pot, A, f, t, do_pot) |
529 |
|
530 |
integer, intent(in) :: atom1, atom2 |
531 |
integer :: id1, id2 |
532 |
real (kind=dp), intent(inout) :: r, r2 |
533 |
real (kind=dp), dimension(3), intent(in) :: d |
534 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
535 |
real (kind=dp) :: pot, sw, vpair |
536 |
real (kind=dp), dimension(9,nLocal) :: A |
537 |
real (kind=dp), dimension(3,nLocal) :: f |
538 |
real (kind=dp), dimension(3,nLocal) :: t |
539 |
logical, intent(in) :: do_pot |
540 |
real (kind = dp), dimension(3) :: ul |
541 |
|
542 |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_l2b_ratio |
543 |
real(kind=dp) :: s0, l2, d2, lj2 |
544 |
real(kind=dp) :: eE, eS, eab, eabf, moom, mum1 |
545 |
real(kind=dp) :: dx, dy, dz, drdx, drdy, drdz, rdotu |
546 |
real(kind=dp) :: mess, sab, dsabdct, depmudct |
547 |
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
548 |
real(kind=dp) :: depmudux, depmuduy, depmuduz |
549 |
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
550 |
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
551 |
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
552 |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ri12, Ri13, R126, R137, prefactor |
553 |
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
554 |
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
555 |
real(kind=dp) :: drdotudux, drdotuduy, drdotuduz |
556 |
real(kind=dp) :: ljeps, ljsigma |
557 |
integer :: ljt1, ljt2, atid1, atid2, gbt1, gbt2 |
558 |
logical :: gb_first |
559 |
|
560 |
#ifdef IS_MPI |
561 |
atid1 = atid_Row(atom1) |
562 |
atid2 = atid_Col(atom2) |
563 |
#else |
564 |
atid1 = atid(atom1) |
565 |
atid2 = atid(atom2) |
566 |
#endif |
567 |
|
568 |
gbt1 = GBMap%atidToGBtype(atid1) |
569 |
gbt2 = GBMap%atidToGBtype(atid2) |
570 |
|
571 |
if (gbt1 .eq. -1) then |
572 |
gb_first = .false. |
573 |
if (gbt2 .eq. -1) then |
574 |
call handleError("GB", "GBLJ was called without a GB type.") |
575 |
endif |
576 |
else |
577 |
gb_first = .true. |
578 |
if (gbt2 .ne. -1) then |
579 |
call handleError("GB", "GBLJ was called with two GB types (instead of one).") |
580 |
endif |
581 |
endif |
582 |
|
583 |
ri =1/r |
584 |
|
585 |
dx = d(1) |
586 |
dy = d(2) |
587 |
dz = d(3) |
588 |
|
589 |
drdx = dx *ri |
590 |
drdy = dy *ri |
591 |
drdz = dz *ri |
592 |
|
593 |
if(gb_first)then |
594 |
#ifdef IS_MPI |
595 |
ul(1) = A_Row(3,atom1) |
596 |
ul(2) = A_Row(6,atom1) |
597 |
ul(3) = A_Row(9,atom1) |
598 |
#else |
599 |
ul(1) = A(3,atom1) |
600 |
ul(2) = A(6,atom1) |
601 |
ul(3) = A(9,atom1) |
602 |
#endif |
603 |
gb_sigma = GBMap%GBtypes(gbt1)%sigma |
604 |
gb_l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
605 |
gb_eps = GBMap%GBtypes(gbt1)%eps |
606 |
gb_eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
607 |
gb_mu = GBMap%GBtypes(gbt1)%mu |
608 |
|
609 |
ljsigma = getSigma(atid2) |
610 |
ljeps = getEpsilon(atid2) |
611 |
else |
612 |
#ifdef IS_MPI |
613 |
ul(1) = A_Col(3,atom2) |
614 |
ul(2) = A_Col(6,atom2) |
615 |
ul(3) = A_Col(9,atom2) |
616 |
#else |
617 |
ul(1) = A(3,atom2) |
618 |
ul(2) = A(6,atom2) |
619 |
ul(3) = A(9,atom2) |
620 |
#endif |
621 |
gb_sigma = GBMap%GBtypes(gbt2)%sigma |
622 |
gb_l2b_ratio = GBMap%GBtypes(gbt2)%l2b_ratio |
623 |
gb_eps = GBMap%GBtypes(gbt2)%eps |
624 |
gb_eps_ratio = GBMap%GBtypes(gbt2)%eps_ratio |
625 |
gb_mu = GBMap%GBtypes(gbt2)%mu |
626 |
|
627 |
ljsigma = getSigma(atid1) |
628 |
ljeps = getEpsilon(atid1) |
629 |
endif |
630 |
|
631 |
write(*,*) 'd u', dx, dy, dz, ul(1), ul(2), ul(3) |
632 |
|
633 |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
634 |
|
635 |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
636 |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
637 |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
638 |
drdotudux = drdx |
639 |
drdotuduy = drdy |
640 |
drdotuduz = drdz |
641 |
|
642 |
l2 = (gb_sigma*gb_l2b_ratio)**2 |
643 |
d2 = gb_sigma**2 |
644 |
lj2 = ljsigma**2 |
645 |
s0 = dsqrt(d2 + lj2) |
646 |
|
647 |
chioalpha2 = (l2 - d2)/(l2 + lj2) |
648 |
|
649 |
eE = dsqrt(gb_eps*ljeps) |
650 |
eS = dsqrt(gb_eps*gb_eps_ratio*ljeps) |
651 |
moom = 1.0d0 / gb_mu |
652 |
mum1 = gb_mu-1 |
653 |
chipoalphap2 = 1 - (eE/eS)**moom |
654 |
|
655 |
!! mess matches cleaver (eq 20) |
656 |
|
657 |
mess = 1-rdotu*rdotu*chioalpha2 |
658 |
sab = 1.0d0/dsqrt(mess) |
659 |
|
660 |
write(*,*) 's', s0, sab, rdotu, chioalpha2 |
661 |
dsabdct = s0*sab*sab*sab*rdotu*chioalpha2 |
662 |
|
663 |
eab = 1-chipoalphap2*rdotu*rdotu |
664 |
eabf = eS*(eab**gb_mu) |
665 |
|
666 |
write(*,*) 'e', eS, chipoalphap2, gb_mu, rdotu, eab, mum1 |
667 |
|
668 |
depmudct = -2*eS*chipoalphap2*gb_mu*rdotu*(eab**mum1) |
669 |
|
670 |
BigR = (r - sab*s0 + s0)/s0 |
671 |
dBigRdx = (drdx -dsabdct*drdotudx)/s0 |
672 |
dBigRdy = (drdy -dsabdct*drdotudy)/s0 |
673 |
dBigRdz = (drdz -dsabdct*drdotudz)/s0 |
674 |
dBigRdux = (-dsabdct*drdotudux)/s0 |
675 |
dBigRduy = (-dsabdct*drdotuduy)/s0 |
676 |
dBigRduz = (-dsabdct*drdotuduz)/s0 |
677 |
|
678 |
write(*,*) 'ds dep', dsabdct, depmudct |
679 |
write(*,*) 'drdotudu', drdotudux, drdotuduy, drdotuduz |
680 |
depmudx = depmudct*drdotudx |
681 |
depmudy = depmudct*drdotudy |
682 |
depmudz = depmudct*drdotudz |
683 |
depmudux = depmudct*drdotudux |
684 |
depmuduy = depmudct*drdotuduy |
685 |
depmuduz = depmudct*drdotuduz |
686 |
|
687 |
Ri = 1.0d0/BigR |
688 |
Ri3 = Ri*Ri*Ri |
689 |
Ri6 = Ri3*Ri3 |
690 |
Ri7 = Ri6*Ri |
691 |
Ri12 = Ri6*Ri6 |
692 |
Ri13 = Ri6*Ri7 |
693 |
R126 = Ri12 - Ri6 |
694 |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
695 |
|
696 |
prefactor = 4.0d0 |
697 |
|
698 |
dUdx = prefactor*(eabf*R137*dBigRdx + R126*depmudx) |
699 |
dUdy = prefactor*(eabf*R137*dBigRdy + R126*depmudy) |
700 |
dUdz = prefactor*(eabf*R137*dBigRdz + R126*depmudz) |
701 |
write(*,*) 'dRdu', dbigrdux, dbigrduy, dbigrduz |
702 |
write(*,*) 'dEdu', depmudux, depmuduy, depmuduz |
703 |
dUdux = prefactor*(eabf*R137*dBigRdux + R126*depmudux) |
704 |
dUduy = prefactor*(eabf*R137*dBigRduy + R126*depmuduy) |
705 |
dUduz = prefactor*(eabf*R137*dBigRduz + R126*depmuduz) |
706 |
|
707 |
#ifdef IS_MPI |
708 |
f_Row(1,atom1) = f_Row(1,atom1) - dUdx |
709 |
f_Row(2,atom1) = f_Row(2,atom1) - dUdy |
710 |
f_Row(3,atom1) = f_Row(3,atom1) - dUdz |
711 |
|
712 |
f_Col(1,atom2) = f_Col(1,atom2) + dUdx |
713 |
f_Col(2,atom2) = f_Col(2,atom2) + dUdy |
714 |
f_Col(3,atom2) = f_Col(3,atom2) + dUdz |
715 |
|
716 |
if (gb_first) then |
717 |
t_Row(1,atom1) = t_Row(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
718 |
t_Row(2,atom1) = t_Row(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
719 |
t_Row(3,atom1) = t_Row(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
720 |
else |
721 |
t_Col(1,atom2) = t_Col(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
722 |
t_Col(2,atom2) = t_Col(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
723 |
t_Col(3,atom2) = t_Col(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
724 |
endif |
725 |
#else |
726 |
f(1,atom1) = f(1,atom1) + dUdx |
727 |
f(2,atom1) = f(2,atom1) + dUdy |
728 |
f(3,atom1) = f(3,atom1) + dUdz |
729 |
|
730 |
f(1,atom2) = f(1,atom2) - dUdx |
731 |
f(2,atom2) = f(2,atom2) - dUdy |
732 |
f(3,atom2) = f(3,atom2) - dUdz |
733 |
|
734 |
! torques are cross products: |
735 |
|
736 |
write(*,*) 'dU', dUdux, duduy, duduz |
737 |
|
738 |
if (gb_first) then |
739 |
t(1,atom1) = t(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
740 |
t(2,atom1) = t(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
741 |
t(3,atom1) = t(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
742 |
write(*,*) 'T1', t(1,atom1), t(2,atom1), t(3,atom1) |
743 |
else |
744 |
t(1,atom2) = t(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
745 |
t(2,atom2) = t(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
746 |
t(3,atom2) = t(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
747 |
|
748 |
write(*,*) 'T2', t(1,atom2), t(2,atom2), t(3,atom2) |
749 |
endif |
750 |
|
751 |
#endif |
752 |
|
753 |
if (do_pot) then |
754 |
#ifdef IS_MPI |
755 |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
756 |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
757 |
#else |
758 |
pot = pot + prefactor*eabf*R126*sw |
759 |
#endif |
760 |
endif |
761 |
|
762 |
vpair = vpair + 4.0*epmu*R126 |
763 |
#ifdef IS_MPI |
764 |
id1 = AtomRowToGlobal(atom1) |
765 |
id2 = AtomColToGlobal(atom2) |
766 |
#else |
767 |
id1 = atom1 |
768 |
id2 = atom2 |
769 |
#endif |
770 |
|
771 |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
772 |
|
773 |
Fpair(1) = Fpair(1) + Dudx |
774 |
Fpair(2) = Fpair(2) + Dudy |
775 |
Fpair(3) = Fpair(3) + Dudz |
776 |
|
777 |
Endif |
778 |
|
779 |
return |
780 |
|
781 |
end subroutine do_gb_lj_pair |
782 |
|
783 |
subroutine destroyGBTypes() |
784 |
|
785 |
GBMap%nGBtypes = 0 |
786 |
GBMap%currentGBtype = 0 |
787 |
|
788 |
if (associated(GBMap%GBtypes)) then |
789 |
deallocate(GBMap%GBtypes) |
790 |
GBMap%GBtypes => null() |
791 |
end if |
792 |
|
793 |
if (associated(GBMap%atidToGBtype)) then |
794 |
deallocate(GBMap%atidToGBtype) |
795 |
GBMap%atidToGBtype => null() |
796 |
end if |
797 |
|
798 |
end subroutine destroyGBTypes |
799 |
|
800 |
end module gayberne |
801 |
|