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gezelter |
1930 |
!! |
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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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gezelter |
1608 |
!! 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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gezelter |
2733 |
!! @version $Id: LJ.F90,v 1.24 2006-04-25 02:09:01 gezelter Exp $, $Date: 2006-04-25 02:09:01 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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gezelter |
1608 |
|
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gezelter |
1930 |
|
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gezelter |
1608 |
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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gezelter |
1628 |
use status |
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chuckv |
2497 |
use fForceOptions |
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gezelter |
1608 |
#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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implicit none |
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PRIVATE |
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chuckv |
2355 |
#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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gezelter |
2204 |
|
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chuckv |
1624 |
integer, parameter :: DP = selected_real_kind(15) |
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gezelter |
2204 |
|
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gezelter |
2271 |
logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: haveMixingMap = .false. |
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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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type, private :: LJtype |
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integer :: atid |
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gezelter |
1628 |
real(kind=dp) :: sigma |
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real(kind=dp) :: epsilon |
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gezelter |
2271 |
logical :: isSoftCore = .false. |
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end type LJtype |
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gezelter |
2204 |
|
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gezelter |
2271 |
type, private :: LJList |
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chuckv |
2319 |
integer :: Nljtypes = 0 |
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gezelter |
2271 |
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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gezelter |
2204 |
|
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gezelter |
2271 |
type(LJList), save :: LJMap |
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gezelter |
2204 |
|
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gezelter |
1628 |
type :: MixParameters |
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real(kind=DP) :: sigma |
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real(kind=DP) :: epsilon |
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gezelter |
2717 |
real(kind=dp) :: sigmai |
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gezelter |
2271 |
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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gezelter |
1628 |
end type MixParameters |
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gezelter |
2204 |
|
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gezelter |
1628 |
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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gezelter |
2204 |
|
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gezelter |
2271 |
public :: newLJtype |
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public :: setLJDefaultCutoff |
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public :: getSigma |
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public :: getEpsilon |
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gezelter |
1628 |
public :: do_lj_pair |
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gezelter |
2271 |
public :: destroyLJtypes |
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gezelter |
2204 |
|
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gezelter |
1608 |
contains |
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gezelter |
2271 |
subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status) |
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gezelter |
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integer,intent(in) :: c_ident |
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gezelter |
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real(kind=dp),intent(in) :: sigma |
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real(kind=dp),intent(in) :: epsilon |
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gezelter |
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integer, intent(in) :: isSoftCore |
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chuckv |
1624 |
integer,intent(out) :: status |
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gezelter |
2271 |
integer :: nLJTypes, ntypes, myATID |
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gezelter |
1930 |
integer, pointer :: MatchList(:) => null() |
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gezelter |
2271 |
integer :: current |
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gezelter |
1628 |
|
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chuckv |
1624 |
status = 0 |
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gezelter |
2271 |
! 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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gezelter |
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|
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gezelter |
2271 |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
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nLJTypes, MatchList) |
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LJMap%nLJtypes = nLJTypes |
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allocate(LJMap%LJtypes(nLJTypes)) |
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ntypes = getSize(atypes) |
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allocate(LJMap%atidToLJtype(ntypes)) |
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end if |
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LJMap%currentLJtype = LJMap%currentLJtype + 1 |
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current = LJMap%currentLJtype |
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gezelter |
1930 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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gezelter |
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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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chuckv |
1624 |
|
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gezelter |
2271 |
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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chrisfen |
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!we only want to build LJ Mixing map if LJ is being used. |
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chuckv |
2319 |
if(LJMap%nLJTypes /= 0) then |
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call createMixingMap() |
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end if |
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gezelter |
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|
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gezelter |
2271 |
end subroutine setLJDefaultCutoff |
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gezelter |
2204 |
|
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gezelter |
1633 |
function getSigma(atid) result (s) |
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integer, intent(in) :: atid |
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gezelter |
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integer :: ljt1 |
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gezelter |
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real(kind=dp) :: s |
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gezelter |
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|
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gezelter |
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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gezelter |
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return |
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end if |
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gezelter |
2204 |
|
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gezelter |
2271 |
ljt1 = LJMap%atidToLJtype(atid) |
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s = LJMap%LJtypes(ljt1)%sigma |
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gezelter |
1633 |
end function getSigma |
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function getEpsilon(atid) result (e) |
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integer, intent(in) :: atid |
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gezelter |
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integer :: ljt1 |
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gezelter |
1633 |
real(kind=dp) :: e |
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gezelter |
2204 |
|
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gezelter |
2271 |
if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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gezelter |
1633 |
return |
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end if |
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gezelter |
2204 |
|
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gezelter |
2271 |
ljt1 = LJMap%atidToLJtype(atid) |
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e = LJMap%LJtypes(ljt1)%epsilon |
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gezelter |
1633 |
end function getEpsilon |
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gezelter |
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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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gezelter |
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logical :: isSoftCore1, isSoftCore2, doShift |
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gezelter |
1628 |
|
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gezelter |
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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gezelter |
2086 |
return |
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gezelter |
2271 |
end if |
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gezelter |
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|
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gezelter |
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nLJtypes = LJMap%nLJtypes |
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gezelter |
2204 |
|
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gezelter |
2086 |
if (.not. allocated(MixingMap)) then |
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gezelter |
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allocate(MixingMap(nLJtypes, nLJtypes)) |
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gezelter |
2086 |
endif |
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chuckv |
2497 |
useGeometricDistanceMixing = usesGeometricDistanceMixing() |
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gezelter |
2271 |
do i = 1, nLJtypes |
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gezelter |
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|
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gezelter |
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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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gezelter |
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|
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gezelter |
2271 |
do j = i, nLJtypes |
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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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MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
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gezelter |
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gezelter |
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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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MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
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gezelter |
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|
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gezelter |
2717 |
MixingMap(i,j)%sigmai = 1.0_DP / (MixingMap(i,j)%sigma) |
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gezelter |
2204 |
|
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gezelter |
2461 |
if (haveDefaultCutoff) then |
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MixingMap(i,j)%shiftedPot = defaultShift |
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gezelter |
2271 |
else |
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gezelter |
2461 |
MixingMap(i,j)%shiftedPot = defaultShift |
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endif |
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gezelter |
2204 |
|
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gezelter |
2289 |
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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gezelter |
2717 |
MixingMap(j,i)%sigmai = MixingMap(i,j)%sigmai |
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gezelter |
2289 |
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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gezelter |
2271 |
enddo |
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enddo |
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chrisfen |
1754 |
haveMixingMap = .true. |
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gezelter |
2271 |
|
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gezelter |
1628 |
end subroutine createMixingMap |
260 |
chrisfen |
2727 |
|
261 |
gezelter |
2461 |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
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gezelter |
1608 |
pot, f, do_pot) |
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gezelter |
2461 |
|
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gezelter |
1608 |
integer, intent(in) :: atom1, atom2 |
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gezelter |
2271 |
integer :: atid1, atid2, ljt1, ljt2 |
266 |
gezelter |
2461 |
real( kind = dp ), intent(in) :: rij, r2, rcut |
267 |
gezelter |
1608 |
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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! local Variables |
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: fx, fy, fz |
276 |
gezelter |
2717 |
real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos |
277 |
gezelter |
1608 |
real( kind = dp ) :: pot_temp, dudr |
278 |
gezelter |
2717 |
real( kind = dp ) :: sigmai |
279 |
gezelter |
1608 |
real( kind = dp ) :: epsilon |
280 |
gezelter |
2271 |
logical :: isSoftCore, shiftedPot |
281 |
gezelter |
1628 |
integer :: id1, id2, localError |
282 |
gezelter |
1608 |
|
283 |
gezelter |
1628 |
if (.not.haveMixingMap) then |
284 |
gezelter |
2271 |
call createMixingMap() |
285 |
gezelter |
1628 |
endif |
286 |
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287 |
gezelter |
1608 |
! Look up the correct parameters in the mixing matrix |
288 |
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#ifdef IS_MPI |
289 |
gezelter |
2271 |
atid1 = atid_Row(atom1) |
290 |
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atid2 = atid_Col(atom2) |
291 |
gezelter |
1608 |
#else |
292 |
gezelter |
2271 |
atid1 = atid(atom1) |
293 |
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atid2 = atid(atom2) |
294 |
gezelter |
1608 |
#endif |
295 |
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gezelter |
2271 |
ljt1 = LJMap%atidToLJtype(atid1) |
297 |
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ljt2 = LJMap%atidToLJtype(atid2) |
298 |
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|
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gezelter |
2717 |
sigmai = MixingMap(ljt1,ljt2)%sigmai |
300 |
gezelter |
2271 |
epsilon = MixingMap(ljt1,ljt2)%epsilon |
301 |
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isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
302 |
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shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
303 |
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|
304 |
gezelter |
2717 |
ros = rij * sigmai |
305 |
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myPotC = 0.0_DP |
306 |
gezelter |
2204 |
|
307 |
gezelter |
2717 |
if (isSoftCore) then |
308 |
tim |
2062 |
|
309 |
gezelter |
2717 |
call getSoftFunc(ros, myPot, myDeriv) |
310 |
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|
311 |
gezelter |
2271 |
if (shiftedPot) then |
312 |
gezelter |
2717 |
rcos = rcut * sigmai |
313 |
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call getSoftFunc(rcos, myPotC, myDerivC) |
314 |
gezelter |
2271 |
endif |
315 |
gezelter |
2717 |
|
316 |
tim |
2062 |
else |
317 |
gezelter |
2717 |
|
318 |
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call getLJfunc(ros, myPot, myDeriv) |
319 |
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320 |
gezelter |
2271 |
if (shiftedPot) then |
321 |
gezelter |
2717 |
rcos = rcut * sigmai |
322 |
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call getLJfunc(rcos, myPotC, myDerivC) |
323 |
gezelter |
2204 |
endif |
324 |
gezelter |
2271 |
|
325 |
gezelter |
1608 |
endif |
326 |
gezelter |
2204 |
|
327 |
gezelter |
2717 |
pot_temp = epsilon * (myPot - myPotC) |
328 |
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vpair = vpair + pot_temp |
329 |
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dudr = sw * epsilon * myDeriv * sigmai |
330 |
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|
331 |
gezelter |
1608 |
drdx = d(1) / rij |
332 |
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drdy = d(2) / rij |
333 |
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drdz = d(3) / rij |
334 |
gezelter |
2204 |
|
335 |
gezelter |
1608 |
fx = dudr * drdx |
336 |
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fy = dudr * drdy |
337 |
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fz = dudr * drdz |
338 |
gezelter |
2204 |
|
339 |
gezelter |
1608 |
#ifdef IS_MPI |
340 |
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if (do_pot) then |
341 |
gezelter |
2361 |
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
342 |
|
|
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
343 |
gezelter |
1608 |
endif |
344 |
gezelter |
2204 |
|
345 |
gezelter |
1608 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
346 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
347 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
348 |
gezelter |
2204 |
|
349 |
gezelter |
1608 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
350 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
351 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
352 |
gezelter |
2204 |
|
353 |
gezelter |
1608 |
#else |
354 |
|
|
if (do_pot) pot = pot + sw*pot_temp |
355 |
|
|
|
356 |
|
|
f(1,atom1) = f(1,atom1) + fx |
357 |
|
|
f(2,atom1) = f(2,atom1) + fy |
358 |
|
|
f(3,atom1) = f(3,atom1) + fz |
359 |
gezelter |
2204 |
|
360 |
gezelter |
1608 |
f(1,atom2) = f(1,atom2) - fx |
361 |
|
|
f(2,atom2) = f(2,atom2) - fy |
362 |
|
|
f(3,atom2) = f(3,atom2) - fz |
363 |
|
|
#endif |
364 |
gezelter |
2204 |
|
365 |
gezelter |
1608 |
#ifdef IS_MPI |
366 |
|
|
id1 = AtomRowToGlobal(atom1) |
367 |
|
|
id2 = AtomColToGlobal(atom2) |
368 |
|
|
#else |
369 |
|
|
id1 = atom1 |
370 |
|
|
id2 = atom2 |
371 |
|
|
#endif |
372 |
|
|
|
373 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
374 |
gezelter |
2204 |
|
375 |
gezelter |
1608 |
fpair(1) = fpair(1) + fx |
376 |
|
|
fpair(2) = fpair(2) + fy |
377 |
|
|
fpair(3) = fpair(3) + fz |
378 |
|
|
|
379 |
|
|
endif |
380 |
|
|
|
381 |
|
|
return |
382 |
gezelter |
2204 |
|
383 |
gezelter |
1608 |
end subroutine do_lj_pair |
384 |
gezelter |
2204 |
|
385 |
chuckv |
2189 |
subroutine destroyLJTypes() |
386 |
gezelter |
2271 |
|
387 |
|
|
LJMap%nLJtypes = 0 |
388 |
|
|
LJMap%currentLJtype = 0 |
389 |
|
|
|
390 |
|
|
if (associated(LJMap%LJtypes)) then |
391 |
|
|
deallocate(LJMap%LJtypes) |
392 |
|
|
LJMap%LJtypes => null() |
393 |
|
|
end if |
394 |
|
|
|
395 |
|
|
if (associated(LJMap%atidToLJtype)) then |
396 |
|
|
deallocate(LJMap%atidToLJtype) |
397 |
|
|
LJMap%atidToLJtype => null() |
398 |
|
|
end if |
399 |
|
|
|
400 |
chuckv |
2189 |
haveMixingMap = .false. |
401 |
gezelter |
2717 |
|
402 |
chuckv |
2189 |
end subroutine destroyLJTypes |
403 |
|
|
|
404 |
gezelter |
2717 |
subroutine getLJfunc(r, myPot, myDeriv) |
405 |
|
|
|
406 |
|
|
real(kind=dp), intent(in) :: r |
407 |
|
|
real(kind=dp), intent(inout) :: myPot, myDeriv |
408 |
|
|
real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13 |
409 |
|
|
real(kind=dp) :: a, b, c, d, dx |
410 |
|
|
integer :: j |
411 |
|
|
|
412 |
chrisfen |
2727 |
ri = 1.0_DP / r |
413 |
|
|
ri2 = ri*ri |
414 |
|
|
ri6 = ri2*ri2*ri2 |
415 |
|
|
ri7 = ri6*ri |
416 |
|
|
ri12 = ri6*ri6 |
417 |
|
|
ri13 = ri12*ri |
418 |
|
|
|
419 |
|
|
myPot = 4.0_DP * (ri12 - ri6) |
420 |
|
|
myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
421 |
|
|
|
422 |
gezelter |
2717 |
return |
423 |
|
|
end subroutine getLJfunc |
424 |
|
|
|
425 |
|
|
subroutine getSoftFunc(r, myPot, myDeriv) |
426 |
|
|
|
427 |
|
|
real(kind=dp), intent(in) :: r |
428 |
|
|
real(kind=dp), intent(inout) :: myPot, myDeriv |
429 |
|
|
real(kind=dp) :: ri, ri2, ri6, ri7 |
430 |
|
|
real(kind=dp) :: a, b, c, d, dx |
431 |
|
|
integer :: j |
432 |
|
|
|
433 |
chrisfen |
2727 |
ri = 1.0_DP / r |
434 |
|
|
ri2 = ri*ri |
435 |
|
|
ri6 = ri2*ri2*ri2 |
436 |
|
|
ri7 = ri6*ri |
437 |
|
|
myPot = 4.0_DP * (ri6) |
438 |
|
|
myDeriv = - 24.0_DP * ri7 |
439 |
|
|
|
440 |
gezelter |
2717 |
return |
441 |
|
|
end subroutine getSoftFunc |
442 |
|
|
|
443 |
gezelter |
1608 |
end module lj |