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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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!! Calculates Long Range forces Lennard-Jones interactions. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: LJ.F90,v 1.22 2006-04-20 18:24:24 gezelter Exp $, $Date: 2006-04-20 18:24:24 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
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module lj |
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use atype_module |
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use vector_class |
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use simulation |
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use status |
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use fForceOptions |
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use interpolation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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use force_globals |
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|
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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integer, parameter :: DP = selected_real_kind(15) |
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|
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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: haveMixingMap = .false. |
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logical, save :: useSplines = .false. |
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|
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: defaultShift = .false. |
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logical, save :: haveDefaultCutoff = .false. |
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|
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type, private :: LJtype |
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integer :: atid |
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real(kind=dp) :: sigma |
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real(kind=dp) :: epsilon |
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logical :: isSoftCore = .false. |
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end type LJtype |
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|
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type, private :: LJList |
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integer :: Nljtypes = 0 |
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integer :: currentLJtype = 0 |
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type(LJtype), pointer :: LJtypes(:) => null() |
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integer, pointer :: atidToLJtype(:) => null() |
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end type LJList |
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|
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type(LJList), save :: LJMap |
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|
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type :: MixParameters |
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real(kind=DP) :: sigma |
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real(kind=DP) :: epsilon |
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real(kind=dp) :: sigmai |
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real(kind=dp) :: rCut |
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logical :: rCutWasSet = .false. |
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logical :: shiftedPot |
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logical :: isSoftCore = .false. |
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end type MixParameters |
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|
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type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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|
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type(cubicSpline), save :: vLJspline |
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type(cubicSpline), save :: vLJpspline |
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type(cubicSpline), save :: vSoftSpline |
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type(cubicSpline), save :: vSoftpSpline |
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|
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public :: newLJtype |
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public :: setLJDefaultCutoff |
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public :: getSigma |
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public :: getEpsilon |
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public :: do_lj_pair |
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public :: destroyLJtypes |
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public :: setLJsplineRmax |
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|
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contains |
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|
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subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status) |
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integer,intent(in) :: c_ident |
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real(kind=dp),intent(in) :: sigma |
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real(kind=dp),intent(in) :: epsilon |
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integer, intent(in) :: isSoftCore |
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integer,intent(out) :: status |
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integer :: nLJTypes, ntypes, myATID |
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integer, pointer :: MatchList(:) => null() |
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integer :: current |
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|
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status = 0 |
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! check to see if this is the first time into this routine... |
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if (.not.associated(LJMap%LJtypes)) then |
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|
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call getMatchingElementList(atypes, "is_LennardJones", .true., & |
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nLJTypes, MatchList) |
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|
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LJMap%nLJtypes = nLJTypes |
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|
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allocate(LJMap%LJtypes(nLJTypes)) |
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|
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ntypes = getSize(atypes) |
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|
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allocate(LJMap%atidToLJtype(ntypes)) |
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end if |
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|
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LJMap%currentLJtype = LJMap%currentLJtype + 1 |
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current = LJMap%currentLJtype |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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LJMap%atidToLJtype(myATID) = current |
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LJMap%LJtypes(current)%atid = myATID |
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LJMap%LJtypes(current)%sigma = sigma |
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LJMap%LJtypes(current)%epsilon = epsilon |
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if (isSoftCore .eq. 1) then |
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LJMap%LJtypes(current)%isSoftCore = .true. |
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else |
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LJMap%LJtypes(current)%isSoftCore = .false. |
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endif |
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end subroutine newLJtype |
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|
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subroutine setLJDefaultCutoff(thisRcut, shiftedPot) |
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real(kind=dp), intent(in) :: thisRcut |
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logical, intent(in) :: shiftedPot |
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defaultCutoff = thisRcut |
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defaultShift = shiftedPot |
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haveDefaultCutoff = .true. |
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!we only want to build LJ Mixing map and spline if LJ is being used. |
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if(LJMap%nLJTypes /= 0) then |
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call createMixingMap() |
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call setLJsplineRmax(defaultCutoff) |
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end if |
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|
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end subroutine setLJDefaultCutoff |
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|
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function getSigma(atid) result (s) |
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integer, intent(in) :: atid |
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integer :: ljt1 |
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real(kind=dp) :: s |
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|
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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return |
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end if |
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|
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ljt1 = LJMap%atidToLJtype(atid) |
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s = LJMap%LJtypes(ljt1)%sigma |
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|
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end function getSigma |
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|
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function getEpsilon(atid) result (e) |
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integer, intent(in) :: atid |
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integer :: ljt1 |
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real(kind=dp) :: e |
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|
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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return |
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end if |
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|
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ljt1 = LJMap%atidToLJtype(atid) |
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e = LJMap%LJtypes(ljt1)%epsilon |
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|
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end function getEpsilon |
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|
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subroutine createMixingMap() |
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integer :: nLJtypes, i, j |
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real ( kind = dp ) :: s1, s2, e1, e2 |
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real ( kind = dp ) :: rcut6, tp6, tp12 |
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logical :: isSoftCore1, isSoftCore2, doShift |
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|
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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return |
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end if |
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|
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nLJtypes = LJMap%nLJtypes |
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|
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if (.not. allocated(MixingMap)) then |
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allocate(MixingMap(nLJtypes, nLJtypes)) |
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endif |
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|
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useGeometricDistanceMixing = usesGeometricDistanceMixing() |
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do i = 1, nLJtypes |
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|
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s1 = LJMap%LJtypes(i)%sigma |
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e1 = LJMap%LJtypes(i)%epsilon |
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isSoftCore1 = LJMap%LJtypes(i)%isSoftCore |
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|
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do j = i, nLJtypes |
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|
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s2 = LJMap%LJtypes(j)%sigma |
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e2 = LJMap%LJtypes(j)%epsilon |
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isSoftCore2 = LJMap%LJtypes(j)%isSoftCore |
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|
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MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
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|
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! only the distance parameter uses different mixing policies |
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if (useGeometricDistanceMixing) then |
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MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
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else |
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MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
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endif |
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|
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MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
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|
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MixingMap(i,j)%sigmai = 1.0_DP / (MixingMap(i,j)%sigma) |
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|
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if (haveDefaultCutoff) then |
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MixingMap(i,j)%shiftedPot = defaultShift |
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else |
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MixingMap(i,j)%shiftedPot = defaultShift |
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endif |
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|
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if (i.ne.j) then |
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MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
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MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
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MixingMap(j,i)%sigmai = MixingMap(i,j)%sigmai |
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MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
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MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
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MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
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MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
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endif |
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|
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enddo |
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enddo |
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|
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haveMixingMap = .true. |
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|
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end subroutine createMixingMap |
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|
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subroutine setLJsplineRmax(largestRcut) |
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real( kind = dp ), intent(in) :: largestRcut |
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real( kind = dp ) :: s, bigS, smallS, rmax, rmin |
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integer :: np, i |
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|
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if (LJMap%nLJtypes .ne. 0) then |
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|
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! |
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! find the largest and smallest values of sigma that we'll need |
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! |
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bigS = 0.0_DP |
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smallS = 1.0e9 |
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do i = 1, LJMap%nLJtypes |
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s = LJMap%LJtypes(i)%sigma |
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if (s .gt. bigS) bigS = s |
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if (s .lt. smallS) smallS = s |
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enddo |
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|
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! |
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! give ourselves a 20% margin just in case |
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! |
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rmax = 1.2 * largestRcut / smallS |
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! |
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! assume atoms will never get closer than 1 angstrom |
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! |
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rmin = 1 / bigS |
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! |
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! assume 500 points is enough |
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! |
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np = 500 |
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|
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write(*,*) 'calling setupSplines with rmin = ', rmin, ' rmax = ', rmax, & |
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' np = ', np |
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|
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call setupSplines(rmin, rmax, np) |
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|
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endif |
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return |
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end subroutine setLJsplineRmax |
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|
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
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pot, f, do_pot) |
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|
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integer, intent(in) :: atom1, atom2 |
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integer :: atid1, atid2, ljt1, ljt2 |
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real( kind = dp ), intent(in) :: rij, r2, rcut |
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real( kind = dp ) :: pot, sw, vpair |
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real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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real( kind = dp ), intent(inout), dimension(3) :: fpair |
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logical, intent(in) :: do_pot |
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|
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! local Variables |
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: fx, fy, fz |
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real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos |
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real( kind = dp ) :: pot_temp, dudr |
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real( kind = dp ) :: sigmai |
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real( kind = dp ) :: epsilon |
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logical :: isSoftCore, shiftedPot |
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integer :: id1, id2, localError |
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|
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if (.not.haveMixingMap) then |
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call createMixingMap() |
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endif |
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|
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! Look up the correct parameters in the mixing matrix |
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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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ljt1 = LJMap%atidToLJtype(atid1) |
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ljt2 = LJMap%atidToLJtype(atid2) |
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|
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sigmai = MixingMap(ljt1,ljt2)%sigmai |
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epsilon = MixingMap(ljt1,ljt2)%epsilon |
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isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
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shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
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|
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ros = rij * sigmai |
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myPotC = 0.0_DP |
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|
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if (isSoftCore) then |
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|
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call getSoftFunc(ros, myPot, myDeriv) |
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|
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if (shiftedPot) then |
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rcos = rcut * sigmai |
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call getSoftFunc(rcos, myPotC, myDerivC) |
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endif |
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|
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else |
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|
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call getLJfunc(ros, myPot, myDeriv) |
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|
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if (shiftedPot) then |
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rcos = rcut * sigmai |
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call getLJfunc(rcos, myPotC, myDerivC) |
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endif |
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|
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endif |
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|
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!write(*,*) rij, ros, rcos, myPot, myDeriv, myPotC |
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|
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pot_temp = epsilon * (myPot - myPotC) |
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vpair = vpair + pot_temp |
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dudr = sw * epsilon * myDeriv * sigmai |
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|
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drdx = d(1) / rij |
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drdy = d(2) / rij |
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drdz = d(3) / rij |
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|
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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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|
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#ifdef IS_MPI |
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if (do_pot) then |
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pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
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pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
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endif |
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|
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f_Row(1,atom1) = f_Row(1,atom1) + fx |
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f_Row(2,atom1) = f_Row(2,atom1) + fy |
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f_Row(3,atom1) = f_Row(3,atom1) + fz |
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|
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f_Col(1,atom2) = f_Col(1,atom2) - fx |
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f_Col(2,atom2) = f_Col(2,atom2) - fy |
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f_Col(3,atom2) = f_Col(3,atom2) - fz |
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|
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#else |
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if (do_pot) pot = pot + sw*pot_temp |
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|
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f(1,atom1) = f(1,atom1) + fx |
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f(2,atom1) = f(2,atom1) + fy |
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f(3,atom1) = f(3,atom1) + fz |
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|
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f(1,atom2) = f(1,atom2) - fx |
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f(2,atom2) = f(2,atom2) - fy |
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f(3,atom2) = f(3,atom2) - fz |
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#endif |
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|
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#ifdef IS_MPI |
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id1 = AtomRowToGlobal(atom1) |
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id2 = AtomColToGlobal(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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|
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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|
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fpair(1) = fpair(1) + fx |
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fpair(2) = fpair(2) + fy |
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fpair(3) = fpair(3) + fz |
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|
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endif |
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|
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return |
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|
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end subroutine do_lj_pair |
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|
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subroutine destroyLJTypes() |
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|
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LJMap%nLJtypes = 0 |
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LJMap%currentLJtype = 0 |
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|
| 441 |
if (associated(LJMap%LJtypes)) then |
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deallocate(LJMap%LJtypes) |
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LJMap%LJtypes => null() |
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end if |
| 445 |
|
| 446 |
if (associated(LJMap%atidToLJtype)) then |
| 447 |
deallocate(LJMap%atidToLJtype) |
| 448 |
LJMap%atidToLJtype => null() |
| 449 |
end if |
| 450 |
|
| 451 |
haveMixingMap = .false. |
| 452 |
|
| 453 |
call deleteSpline(vLJspline) |
| 454 |
call deleteSpline(vLJpspline) |
| 455 |
call deleteSpline(vSoftSpline) |
| 456 |
call deleteSpline(vSoftpSpline) |
| 457 |
|
| 458 |
end subroutine destroyLJTypes |
| 459 |
|
| 460 |
subroutine getLJfunc(r, myPot, myDeriv) |
| 461 |
|
| 462 |
real(kind=dp), intent(in) :: r |
| 463 |
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 464 |
real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13 |
| 465 |
real(kind=dp) :: a, b, c, d, dx |
| 466 |
integer :: j |
| 467 |
|
| 468 |
if (useSplines) then |
| 469 |
|
| 470 |
call lookupUniformSpline1d(vLJSpline, r, myPot, myDeriv) |
| 471 |
|
| 472 |
else |
| 473 |
ri = 1.0_DP / r |
| 474 |
ri2 = ri*ri |
| 475 |
ri6 = ri2*ri2*ri2 |
| 476 |
ri7 = ri6*ri |
| 477 |
ri12 = ri6*ri6 |
| 478 |
ri13 = ri12*ri |
| 479 |
|
| 480 |
myPot = 4.0_DP * (ri12 - ri6) |
| 481 |
myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
| 482 |
endif |
| 483 |
|
| 484 |
return |
| 485 |
end subroutine getLJfunc |
| 486 |
|
| 487 |
subroutine getSoftFunc(r, myPot, myDeriv) |
| 488 |
|
| 489 |
real(kind=dp), intent(in) :: r |
| 490 |
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 491 |
real(kind=dp) :: ri, ri2, ri6, ri7 |
| 492 |
real(kind=dp) :: a, b, c, d, dx |
| 493 |
integer :: j |
| 494 |
|
| 495 |
if (useSplines) then |
| 496 |
|
| 497 |
call lookupUniformSpline1d(vSoftSpline, r, myPot, myDeriv) |
| 498 |
|
| 499 |
else |
| 500 |
ri = 1.0_DP / r |
| 501 |
ri2 = ri*ri |
| 502 |
ri6 = ri2*ri2*ri2 |
| 503 |
ri7 = ri6*ri |
| 504 |
myPot = 4.0_DP * (ri6) |
| 505 |
myDeriv = - 24.0_DP * ri7 |
| 506 |
endif |
| 507 |
|
| 508 |
return |
| 509 |
end subroutine getSoftFunc |
| 510 |
|
| 511 |
subroutine setupSplines(rmin, rmax, np) |
| 512 |
real( kind = dp ), intent(in) :: rmin, rmax |
| 513 |
integer, intent(in) :: np |
| 514 |
real( kind = dp ) :: rvals(np), vLJ(np), vLJp(np), vSoft(np), vSoftp(np) |
| 515 |
real( kind = dp ) :: dr, r, ri, ri2, ri6, ri7, ri12, ri13 |
| 516 |
integer :: i |
| 517 |
|
| 518 |
dr = (rmax-rmin) / float(np-1) |
| 519 |
|
| 520 |
do i = 1, np |
| 521 |
r = rmin + dble(i-1)*dr |
| 522 |
ri = 1.0_DP / r |
| 523 |
ri2 = ri*ri |
| 524 |
ri6 = ri2*ri2*ri2 |
| 525 |
ri7 = ri6*ri |
| 526 |
ri12 = ri6*ri6 |
| 527 |
ri13 = ri12*ri |
| 528 |
|
| 529 |
rvals(i) = r |
| 530 |
vLJ(i) = 4.0_DP * (ri12 - ri6) |
| 531 |
vLJp(i) = 24.0_DP * (ri7 - 2.0_DP * ri13) |
| 532 |
|
| 533 |
vSoft(i) = 4.0_DP * (ri6) |
| 534 |
vSoftp(i) = - 24.0_DP * ri7 |
| 535 |
enddo |
| 536 |
|
| 537 |
call newSpline(vLJspline, rvals, vLJ, .true.) |
| 538 |
call newSpline(vLJpspline, rvals, vLJp, .true.) |
| 539 |
call newSpline(vSoftSpline, rvals, vSoft, .true.) |
| 540 |
call newSpline(vSoftpSpline, rvals, vSoftp, .true.) |
| 541 |
|
| 542 |
return |
| 543 |
end subroutine setupSplines |
| 544 |
end module lj |
