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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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!! Corresponds to the force field defined in lj_FF.cpp |
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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 1.2 2004-10-21 15:25:30 chuckv Exp $, $Date: 2004-10-21 15:25:30 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: LJ.F90,v 1.15 2005-09-21 17:20:14 chrisfen Exp $, $Date: 2005-09-21 17:20:14 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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module lj |
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use atype_module |
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use switcheroo |
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use vector_class |
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use simulation |
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use status |
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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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PRIVATE |
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|
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|
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integer, parameter :: DP = selected_real_kind(15) |
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|
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< |
#define __FORTRAN90 |
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#include "UseTheForce/fForceField.h" |
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> |
logical, save :: useGeometricDistanceMixing = .false. |
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> |
logical, save :: haveMixingMap = .false. |
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|
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< |
integer, save :: LJ_Mixing_Policy |
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< |
real(kind=DP), save :: LJ_rcut |
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< |
logical, save :: havePolicy = .false. |
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< |
logical, save :: haveCut = .false. |
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< |
logical, save :: LJ_do_shift = .false. |
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< |
|
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!! Logical has lj force field module been initialized? |
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|
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logical, save :: LJ_FF_initialized = .false. |
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|
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!! Public methods and data |
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public :: init_LJ_FF |
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public :: setCutoffLJ |
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public :: do_lj_pair |
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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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> |
|
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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) :: sigma6 |
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real(kind=dp) :: rCut |
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real(kind=dp) :: delta |
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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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public :: newLJtype |
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|
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!! structure for lj type parameters |
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type, private :: ljType |
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integer :: lj_ident |
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real(kind=dp) :: lj_sigma |
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real(kind=dp) :: lj_epsilon |
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end type ljType |
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|
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!! List of lj type parameters |
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type, private :: ljTypeList |
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integer :: n_lj_types = 0 |
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integer :: currentAddition = 0 |
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type(ljType), pointer :: ljParams(:) => null() |
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end type ljTypeList |
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|
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!! The list of lj Parameters |
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type (ljTypeList), save :: ljParameterList |
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|
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|
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type :: lj_mixed_params |
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!! Lennard-Jones epsilon |
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real ( kind = dp ) :: epsilon = 0.0_dp |
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!! Lennard-Jones Sigma |
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real ( kind = dp ) :: sigma = 0.0_dp |
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!! Lennard-Jones Sigma to sixth |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
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!! |
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real ( kind = dp ) :: tp6 |
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real ( kind = dp ) :: tp12 |
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real ( kind = dp ) :: delta = 0.0_dp |
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end type lj_mixed_params |
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|
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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|
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|
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|
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public :: setLJDefaultCutoff |
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public :: setLJUniformCutoff |
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public :: setLJCutoffByTypes |
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public :: getSigma |
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public :: getEpsilon |
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public :: useGeometricMixing |
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public :: do_lj_pair |
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public :: destroyLJtypes |
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|
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contains |
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|
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subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
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integer,intent(in) :: ident |
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real(kind=dp),intent(in) :: lj_sigma |
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real(kind=dp),intent(in) :: lj_epsilon |
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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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|
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integer,pointer :: Matchlist(:) => null() |
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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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integer :: nAtypes |
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|
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status = 0 |
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|
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!! Assume that atypes has already been set and get the total number of types in atypes |
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|
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|
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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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! check to see if this is the first time into |
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if (.not.associated(ljParameterList%ljParams)) then |
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call getMatchingElementList(atypes, "is_lj", .true., nAtypes, MatchList) |
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ljParameterList%n_lj_types = nAtypes |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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allocate(ljParameterList%ljParams(nAtypes)) |
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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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ljParameterList%currentAddition = ljParameterList%currentAddition + 1 |
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current = ljParameterList%currentAddition |
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|
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! set the values for ljParameterList |
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ljParameterList%ljParams(current)%lj_ident = ident |
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ljParameterList%ljParams(current)%lj_epsilon = lj_epsilon |
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ljParameterList%ljParams(current)%lj_sigma = lj_sigma |
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|
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end subroutine newLJtype |
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|
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subroutine init_LJ_FF(mix_Policy, status) |
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integer, intent(in) :: mix_Policy |
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integer, intent(out) :: status |
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integer :: myStatus |
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|
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if (mix_Policy == LB_MIXING_RULE) then |
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LJ_Mixing_Policy = LB_MIXING_RULE |
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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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if (mix_Policy == EXPLICIT_MIXING_RULE) then |
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LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
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else |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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return |
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endif |
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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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havePolicy = .true. |
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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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call createMixingMap() |
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end subroutine setLJDefaultCutoff |
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|
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if (haveCut) then |
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status = 0 |
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call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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end if |
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|
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LJ_FF_initialized = .true. |
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> |
subroutine setLJUniformCutoff(thisRcut, shiftedPot) |
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real(kind=dp), intent(in) :: thisRcut |
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logical, intent(in) :: shiftedPot |
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> |
integer :: nLJtypes, i, j |
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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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end subroutine init_LJ_FF |
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|
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subroutine setCutoffLJ(rcut, do_shift, status) |
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logical, intent(in):: do_shift |
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integer :: status, myStatus |
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real(kind=dp) :: rcut |
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|
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< |
#define __FORTRAN90 |
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< |
#include "UseTheForce/fSwitchingFunction.h" |
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> |
nLJtypes = LJMap%nLJtypes |
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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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< |
status = 0 |
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> |
do i = 1, nLJtypes |
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> |
do j = 1, nLJtypes |
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> |
MixingMap(i,j)%rCut = thisRcut |
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> |
MixingMap(i,j)%shiftedPot = shiftedPot |
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> |
MixingMap(i,j)%rCutWasSet = .true. |
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> |
enddo |
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> |
enddo |
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> |
call createMixingMap() |
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> |
end subroutine setLJUniformCutoff |
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|
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< |
LJ_rcut = rcut |
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< |
LJ_do_shift = do_shift |
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< |
call set_switch(LJ_SWITCH, rcut, rcut) |
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< |
haveCut = .true. |
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> |
subroutine setLJCutoffByTypes(atid1, atid2, thisRcut, shiftedPot) |
| 189 |
> |
integer, intent(in) :: atid1, atid2 |
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> |
real(kind=dp), intent(in) :: thisRcut |
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> |
logical, intent(in) :: shiftedPot |
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> |
integer :: nLJtypes, ljt1, ljt2 |
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|
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< |
if (havePolicy) then |
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< |
status = 0 |
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< |
call createMixingList(myStatus) |
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< |
if (myStatus /= 0) then |
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< |
status = -1 |
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< |
return |
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< |
end if |
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< |
|
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< |
LJ_FF_initialized = .true. |
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< |
end if |
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< |
|
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< |
return |
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< |
end subroutine setCutoffLJ |
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< |
|
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< |
subroutine createMixingList(status) |
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< |
integer :: nAtypes |
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< |
integer :: status |
| 178 |
< |
integer :: i |
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< |
integer :: j |
| 180 |
< |
real ( kind = dp ) :: mySigma_i,mySigma_j |
| 181 |
< |
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
| 182 |
< |
real ( kind = dp ) :: rcut6 |
| 183 |
< |
logical :: I_isLJ, J_isLJ |
| 184 |
< |
status = 0 |
| 185 |
< |
|
| 186 |
< |
! we only allocate this array to the number of lj_atypes |
| 187 |
< |
nAtypes = size(ljParameterList%ljParams) |
| 188 |
< |
if (nAtypes == 0) then |
| 189 |
< |
status = -1 |
| 194 |
> |
if (LJMap%currentLJtype == 0) then |
| 195 |
> |
call handleError("LJ", "No members in LJMap") |
| 196 |
|
return |
| 197 |
|
end if |
| 198 |
< |
|
| 199 |
< |
if (.not. associated(ljMixed)) then |
| 200 |
< |
allocate(ljMixed(nAtypes, nAtypes)) |
| 198 |
> |
|
| 199 |
> |
nLJtypes = LJMap%nLJtypes |
| 200 |
> |
if (.not. allocated(MixingMap)) then |
| 201 |
> |
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 202 |
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endif |
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|
| 204 |
< |
rcut6 = LJ_rcut**6 |
| 204 |
> |
ljt1 = LJMap%atidToLJtype(atid1) |
| 205 |
> |
ljt2 = LJMap%atidToLJtype(atid2) |
| 206 |
|
|
| 207 |
< |
! This loops through all atypes, even those that don't support LJ forces. |
| 208 |
< |
do i = 1, nAtypes |
| 207 |
> |
MixingMap(ljt1,ljt2)%rCut = thisRcut |
| 208 |
> |
MixingMap(ljt1,ljt2)%shiftedPot = shiftedPot |
| 209 |
> |
MixingMap(ljt1,ljt2)%rCutWasSet = .true. |
| 210 |
> |
MixingMap(ljt2,ljt1)%rCut = thisRcut |
| 211 |
> |
MixingMap(ljt2,ljt1)%shiftedPot = shiftedPot |
| 212 |
> |
MixingMap(ljt2,ljt1)%rCutWasSet = .true. |
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|
|
| 214 |
< |
myEpsilon_i = ljParameterList%ljParams(i)%lj_epsilon |
| 215 |
< |
mySigma_i = ljParameterList%ljParams(i)%lj_sigma |
| 214 |
> |
call createMixingMap() |
| 215 |
> |
end subroutine setLJCutoffByTypes |
| 216 |
> |
|
| 217 |
> |
function getSigma(atid) result (s) |
| 218 |
> |
integer, intent(in) :: atid |
| 219 |
> |
integer :: ljt1 |
| 220 |
> |
real(kind=dp) :: s |
| 221 |
> |
|
| 222 |
> |
if (LJMap%currentLJtype == 0) then |
| 223 |
> |
call handleError("LJ", "No members in LJMap") |
| 224 |
> |
return |
| 225 |
> |
end if |
| 226 |
> |
|
| 227 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
| 228 |
> |
s = LJMap%LJtypes(ljt1)%sigma |
| 229 |
> |
|
| 230 |
> |
end function getSigma |
| 231 |
> |
|
| 232 |
> |
function getEpsilon(atid) result (e) |
| 233 |
> |
integer, intent(in) :: atid |
| 234 |
> |
integer :: ljt1 |
| 235 |
> |
real(kind=dp) :: e |
| 236 |
> |
|
| 237 |
> |
if (LJMap%currentLJtype == 0) then |
| 238 |
> |
call handleError("LJ", "No members in LJMap") |
| 239 |
> |
return |
| 240 |
> |
end if |
| 241 |
> |
|
| 242 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
| 243 |
> |
e = LJMap%LJtypes(ljt1)%epsilon |
| 244 |
> |
|
| 245 |
> |
end function getEpsilon |
| 246 |
> |
|
| 247 |
> |
subroutine useGeometricMixing() |
| 248 |
> |
useGeometricDistanceMixing = .true. |
| 249 |
> |
haveMixingMap = .false. |
| 250 |
> |
return |
| 251 |
> |
end subroutine useGeometricMixing |
| 252 |
> |
|
| 253 |
> |
subroutine createMixingMap() |
| 254 |
> |
integer :: nLJtypes, i, j |
| 255 |
> |
real ( kind = dp ) :: s1, s2, e1, e2 |
| 256 |
> |
real ( kind = dp ) :: rcut6, tp6, tp12 |
| 257 |
> |
logical :: isSoftCore1, isSoftCore2, doShift |
| 258 |
> |
|
| 259 |
> |
if (LJMap%currentLJtype == 0) then |
| 260 |
> |
call handleError("LJ", "No members in LJMap") |
| 261 |
> |
return |
| 262 |
> |
end if |
| 263 |
> |
|
| 264 |
> |
nLJtypes = LJMap%nLJtypes |
| 265 |
> |
|
| 266 |
> |
if (.not. allocated(MixingMap)) then |
| 267 |
> |
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 268 |
> |
endif |
| 269 |
> |
|
| 270 |
> |
do i = 1, nLJtypes |
| 271 |
> |
|
| 272 |
> |
s1 = LJMap%LJtypes(i)%sigma |
| 273 |
> |
e1 = LJMap%LJtypes(i)%epsilon |
| 274 |
> |
isSoftCore1 = LJMap%LJtypes(i)%isSoftCore |
| 275 |
> |
|
| 276 |
> |
do j = i, nLJtypes |
| 277 |
|
|
| 278 |
< |
! do self mixing rule |
| 279 |
< |
ljMixed(i,i)%sigma = mySigma_i |
| 278 |
> |
s2 = LJMap%LJtypes(j)%sigma |
| 279 |
> |
e2 = LJMap%LJtypes(j)%epsilon |
| 280 |
> |
isSoftCore2 = LJMap%LJtypes(j)%isSoftCore |
| 281 |
|
|
| 282 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 282 |
> |
MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
| 283 |
> |
|
| 284 |
> |
! only the distance parameter uses different mixing policies |
| 285 |
> |
if (useGeometricDistanceMixing) then |
| 286 |
> |
MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
| 287 |
> |
else |
| 288 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
| 289 |
> |
endif |
| 290 |
|
|
| 291 |
< |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 211 |
< |
|
| 212 |
< |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 213 |
< |
|
| 214 |
< |
|
| 215 |
< |
ljMixed(i,i)%epsilon = myEpsilon_i |
| 216 |
< |
|
| 217 |
< |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 218 |
< |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
| 219 |
< |
|
| 220 |
< |
do j = i + 1, nAtypes |
| 291 |
> |
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
| 292 |
|
|
| 293 |
< |
myEpsilon_j = ljParameterList%ljParams(j)%lj_epsilon |
| 223 |
< |
mySigma_j = ljParameterList%ljParams(j)%lj_sigma |
| 293 |
> |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
| 294 |
|
|
| 295 |
< |
|
| 296 |
< |
ljMixed(i,j)%sigma = & |
| 297 |
< |
calcLJMix("sigma",mySigma_i, & |
| 298 |
< |
mySigma_j) |
| 299 |
< |
|
| 300 |
< |
ljMixed(i,j)%sigma6 = & |
| 301 |
< |
(ljMixed(i,j)%sigma)**6 |
| 302 |
< |
|
| 303 |
< |
|
| 304 |
< |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
| 235 |
< |
|
| 236 |
< |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
| 237 |
< |
|
| 238 |
< |
|
| 239 |
< |
ljMixed(i,j)%epsilon = & |
| 240 |
< |
calcLJMix("epsilon",myEpsilon_i, & |
| 241 |
< |
myEpsilon_j) |
| 242 |
< |
|
| 243 |
< |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
| 244 |
< |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
| 245 |
< |
|
| 246 |
< |
|
| 247 |
< |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
| 248 |
< |
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
| 249 |
< |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
| 250 |
< |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
| 251 |
< |
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
| 252 |
< |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
| 295 |
> |
if (MixingMap(i,j)%rCutWasSet) then |
| 296 |
> |
rcut6 = (MixingMap(i,j)%rcut)**6 |
| 297 |
> |
else |
| 298 |
> |
if (haveDefaultCutoff) then |
| 299 |
> |
rcut6 = defaultCutoff**6 |
| 300 |
> |
doShift = defaultShift |
| 301 |
> |
else |
| 302 |
> |
call handleError("LJ", "No specified or default cutoff value!") |
| 303 |
> |
endif |
| 304 |
> |
endif |
| 305 |
|
|
| 306 |
< |
end do |
| 307 |
< |
end do |
| 306 |
> |
tp6 = MixingMap(i,j)%sigma6/rcut6 |
| 307 |
> |
tp12 = tp6**2 |
| 308 |
> |
MixingMap(i,j)%delta =-4.0_DP*MixingMap(i,j)%epsilon*(tp12 - tp6) |
| 309 |
> |
MixingMap(i,j)%shiftedPot = doShift |
| 310 |
> |
|
| 311 |
> |
if (i.ne.j) then |
| 312 |
> |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
| 313 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 314 |
> |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
| 315 |
> |
MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
| 316 |
> |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
| 317 |
> |
MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
| 318 |
> |
MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
| 319 |
> |
MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
| 320 |
> |
endif |
| 321 |
> |
|
| 322 |
> |
enddo |
| 323 |
> |
enddo |
| 324 |
|
|
| 325 |
< |
end subroutine createMixingList |
| 325 |
> |
haveMixingMap = .true. |
| 326 |
> |
|
| 327 |
> |
end subroutine createMixingMap |
| 328 |
|
|
| 329 |
|
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 330 |
|
pot, f, do_pot) |
| 331 |
|
|
| 332 |
|
integer, intent(in) :: atom1, atom2 |
| 333 |
+ |
integer :: atid1, atid2, ljt1, ljt2 |
| 334 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 335 |
|
real( kind = dp ) :: pot, sw, vpair |
| 336 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 348 |
|
real( kind = dp ) :: t6 |
| 349 |
|
real( kind = dp ) :: t12 |
| 350 |
|
real( kind = dp ) :: delta |
| 351 |
< |
integer :: id1, id2 |
| 351 |
> |
logical :: isSoftCore, shiftedPot |
| 352 |
> |
integer :: id1, id2, localError |
| 353 |
|
|
| 354 |
+ |
if (.not.haveMixingMap) then |
| 355 |
+ |
call createMixingMap() |
| 356 |
+ |
endif |
| 357 |
+ |
|
| 358 |
|
! Look up the correct parameters in the mixing matrix |
| 359 |
|
#ifdef IS_MPI |
| 360 |
< |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 361 |
< |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 286 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 360 |
> |
atid1 = atid_Row(atom1) |
| 361 |
> |
atid2 = atid_Col(atom2) |
| 362 |
|
#else |
| 363 |
< |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 364 |
< |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 290 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 363 |
> |
atid1 = atid(atom1) |
| 364 |
> |
atid2 = atid(atom2) |
| 365 |
|
#endif |
| 366 |
|
|
| 367 |
+ |
ljt1 = LJMap%atidToLJtype(atid1) |
| 368 |
+ |
ljt2 = LJMap%atidToLJtype(atid2) |
| 369 |
+ |
|
| 370 |
+ |
sigma6 = MixingMap(ljt1,ljt2)%sigma6 |
| 371 |
+ |
epsilon = MixingMap(ljt1,ljt2)%epsilon |
| 372 |
+ |
delta = MixingMap(ljt1,ljt2)%delta |
| 373 |
+ |
isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
| 374 |
+ |
shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
| 375 |
+ |
|
| 376 |
|
r6 = r2 * r2 * r2 |
| 377 |
< |
|
| 377 |
> |
|
| 378 |
|
t6 = sigma6/ r6 |
| 379 |
|
t12 = t6 * t6 |
| 297 |
– |
|
| 298 |
– |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 299 |
– |
if (LJ_do_shift) then |
| 300 |
– |
pot_temp = pot_temp + delta |
| 301 |
– |
endif |
| 380 |
|
|
| 381 |
< |
vpair = vpair + pot_temp |
| 381 |
> |
if (isSoftCore) then |
| 382 |
|
|
| 383 |
< |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 383 |
> |
pot_temp = 4.0E0_DP * epsilon * t6 |
| 384 |
> |
if (shiftedPot) then |
| 385 |
> |
pot_temp = pot_temp + delta |
| 386 |
> |
endif |
| 387 |
|
|
| 388 |
+ |
vpair = vpair + pot_temp |
| 389 |
+ |
|
| 390 |
+ |
dudr = -sw * 24.0E0_DP * epsilon * t6 / rij |
| 391 |
+ |
|
| 392 |
+ |
else |
| 393 |
+ |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 394 |
+ |
if (shiftedPot) then |
| 395 |
+ |
pot_temp = pot_temp + delta |
| 396 |
+ |
endif |
| 397 |
+ |
|
| 398 |
+ |
vpair = vpair + pot_temp |
| 399 |
+ |
|
| 400 |
+ |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 401 |
+ |
endif |
| 402 |
+ |
|
| 403 |
|
drdx = d(1) / rij |
| 404 |
|
drdy = d(2) / rij |
| 405 |
|
drdz = d(3) / rij |
| 406 |
< |
|
| 406 |
> |
|
| 407 |
|
fx = dudr * drdx |
| 408 |
|
fy = dudr * drdy |
| 409 |
|
fz = dudr * drdz |
| 410 |
< |
|
| 315 |
< |
|
| 410 |
> |
|
| 411 |
|
#ifdef IS_MPI |
| 412 |
|
if (do_pot) then |
| 413 |
|
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
| 414 |
|
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
| 415 |
|
endif |
| 416 |
< |
|
| 416 |
> |
|
| 417 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 418 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 419 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 420 |
< |
|
| 420 |
> |
|
| 421 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 422 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 423 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 424 |
< |
|
| 424 |
> |
|
| 425 |
|
#else |
| 426 |
|
if (do_pot) pot = pot + sw*pot_temp |
| 427 |
|
|
| 428 |
|
f(1,atom1) = f(1,atom1) + fx |
| 429 |
|
f(2,atom1) = f(2,atom1) + fy |
| 430 |
|
f(3,atom1) = f(3,atom1) + fz |
| 431 |
< |
|
| 431 |
> |
|
| 432 |
|
f(1,atom2) = f(1,atom2) - fx |
| 433 |
|
f(2,atom2) = f(2,atom2) - fy |
| 434 |
|
f(3,atom2) = f(3,atom2) - fz |
| 435 |
|
#endif |
| 436 |
< |
|
| 436 |
> |
|
| 437 |
|
#ifdef IS_MPI |
| 438 |
|
id1 = AtomRowToGlobal(atom1) |
| 439 |
|
id2 = AtomColToGlobal(atom2) |
| 443 |
|
#endif |
| 444 |
|
|
| 445 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 446 |
< |
|
| 446 |
> |
|
| 447 |
|
fpair(1) = fpair(1) + fx |
| 448 |
|
fpair(2) = fpair(2) + fy |
| 449 |
|
fpair(3) = fpair(3) + fz |
| 451 |
|
endif |
| 452 |
|
|
| 453 |
|
return |
| 454 |
< |
|
| 454 |
> |
|
| 455 |
|
end subroutine do_lj_pair |
| 361 |
– |
|
| 362 |
– |
|
| 363 |
– |
!! Calculates the mixing for sigma or epslon |
| 364 |
– |
|
| 365 |
– |
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 366 |
– |
character(len=*) :: thisParam |
| 367 |
– |
real(kind = dp) :: param1 |
| 368 |
– |
real(kind = dp) :: param2 |
| 369 |
– |
real(kind = dp ) :: myMixParam |
| 456 |
|
|
| 457 |
< |
integer, optional :: status |
| 457 |
> |
subroutine destroyLJTypes() |
| 458 |
|
|
| 459 |
< |
myMixParam = 0.0_dp |
| 459 |
> |
LJMap%nLJtypes = 0 |
| 460 |
> |
LJMap%currentLJtype = 0 |
| 461 |
|
|
| 462 |
< |
if (present(status)) status = 0 |
| 463 |
< |
select case (LJ_Mixing_Policy) |
| 464 |
< |
case (1) |
| 465 |
< |
select case (thisParam) |
| 466 |
< |
case ("sigma") |
| 467 |
< |
myMixParam = 0.5_dp * (param1 + param2) |
| 468 |
< |
case ("epsilon") |
| 469 |
< |
myMixParam = sqrt(param1 * param2) |
| 470 |
< |
case default |
| 471 |
< |
status = -1 |
| 472 |
< |
end select |
| 473 |
< |
case default |
| 387 |
< |
status = -1 |
| 388 |
< |
end select |
| 389 |
< |
end function calcLJMix |
| 390 |
< |
|
| 391 |
< |
end module lj |
| 462 |
> |
if (associated(LJMap%LJtypes)) then |
| 463 |
> |
deallocate(LJMap%LJtypes) |
| 464 |
> |
LJMap%LJtypes => null() |
| 465 |
> |
end if |
| 466 |
> |
|
| 467 |
> |
if (associated(LJMap%atidToLJtype)) then |
| 468 |
> |
deallocate(LJMap%atidToLJtype) |
| 469 |
> |
LJMap%atidToLJtype => null() |
| 470 |
> |
end if |
| 471 |
> |
|
| 472 |
> |
haveMixingMap = .false. |
| 473 |
> |
end subroutine destroyLJTypes |
| 474 |
|
|
| 475 |
< |
subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
| 394 |
< |
use lj, ONLY : module_newLJtype => newLJtype |
| 395 |
< |
integer, parameter :: DP = selected_real_kind(15) |
| 396 |
< |
integer,intent(inout) :: ident |
| 397 |
< |
real(kind=dp),intent(inout) :: lj_sigma |
| 398 |
< |
real(kind=dp),intent(inout) :: lj_epsilon |
| 399 |
< |
integer,intent(inout) :: status |
| 400 |
< |
|
| 401 |
< |
call module_newLJtype(ident,lj_sigma,lj_epsilon,status) |
| 402 |
< |
|
| 403 |
< |
end subroutine newLJtype |
| 404 |
< |
|
| 475 |
> |
end module lj |
