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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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!! Impliments Sutton-Chen Metallic Potential |
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!! See A.P.SUTTON and J.CHEN,PHIL MAG LETT 61,139-146,1990 |
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|
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|
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module suttonchen |
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use definitions |
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use simulation |
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use force_globals |
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use status |
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use atype_module |
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use vector_class |
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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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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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!! number of points for the spline approximations |
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INTEGER, PARAMETER :: np = 3000 |
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|
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logical, save :: SC_FF_initialized = .false. |
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integer, save :: SC_Mixing_Policy |
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real(kind = dp), save :: SC_rcut |
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logical, save :: haveRcut = .false. |
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logical, save :: haveMixingMap = .false. |
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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: cleanArrays = .true. |
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logical, save :: arraysAllocated = .false. |
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|
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|
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character(len = statusMsgSize) :: errMesg |
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integer :: sc_err |
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|
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character(len = 200) :: errMsg |
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character(len=*), parameter :: RoutineName = "Sutton-Chen MODULE" |
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|
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type, private :: SCtype |
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integer :: atid |
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real(kind=dp) :: c |
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real(kind=dp) :: m |
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real(kind=dp) :: n |
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real(kind=dp) :: alpha |
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real(kind=dp) :: epsilon |
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real(kind=dp) :: sc_rcut |
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end type SCtype |
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|
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|
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!! Arrays for derivatives used in force calculation |
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real( kind = dp), dimension(:), allocatable :: rho |
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real( kind = dp), dimension(:), allocatable :: frho |
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real( kind = dp), dimension(:), allocatable :: dfrhodrho |
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|
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!! Arrays for MPI storage |
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#ifdef IS_MPI |
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real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
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real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
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real( kind = dp),save, dimension(:), allocatable :: frho_row |
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real( kind = dp),save, dimension(:), allocatable :: frho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_row |
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real( kind = dp),save, dimension(:), allocatable :: rho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
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#endif |
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|
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type, private :: SCTypeList |
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integer :: nSCTypes = 0 |
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integer :: currentSCtype = 0 |
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type (SCtype), pointer :: SCtypes(:) => null() |
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integer, pointer :: atidToSCtype(:) => null() |
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end type SCTypeList |
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|
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type (SCTypeList), save :: SCList |
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|
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type:: MixParameters |
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real(kind=DP) :: alpha |
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real(kind=DP) :: epsilon |
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real(kind=DP) :: m |
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real(Kind=DP) :: n |
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real(kind=dp) :: rCut |
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real(kind=dp) :: vCut |
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logical :: rCutWasSet = .false. |
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type(cubicSpline) :: V |
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type(cubicSpline) :: phi |
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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 :: setCutoffSC |
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public :: do_SC_pair |
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public :: newSCtype |
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public :: calc_SC_prepair_rho |
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public :: calc_SC_preforce_Frho |
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public :: clean_SC |
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public :: destroySCtypes |
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public :: getSCCut |
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! public :: setSCDefaultCutoff |
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! public :: setSCUniformCutoff |
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|
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|
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contains |
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|
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|
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subroutine newSCtype(c_ident,c,m,n,alpha,epsilon,status) |
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real (kind = dp ) :: c ! Density Scaling |
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real (kind = dp ) :: m ! Density Exponent |
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real (kind = dp ) :: n ! Pair Potential Exponent |
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real (kind = dp ) :: alpha ! Length Scaling |
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real (kind = dp ) :: epsilon ! Energy Scaling |
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integer :: c_ident |
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integer :: status |
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integer :: nAtypes,nSCTypes,myATID |
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integer :: maxVals |
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integer :: alloc_stat |
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integer :: current |
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integer,pointer :: Matchlist(:) => null() |
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|
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status = 0 |
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|
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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 |
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if (.not.associated(SCList%SCTypes)) then |
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call getMatchingElementList(atypes, "is_SC", .true., nSCtypes, MatchList) |
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SCList%nSCtypes = nSCtypes |
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allocate(SCList%SCTypes(nSCTypes)) |
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nAtypes = getSize(atypes) |
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allocate(SCList%atidToSCType(nAtypes)) |
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end if |
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|
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SCList%currentSCType = SCList%currentSCType + 1 |
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current = SCList%currentSCType |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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SCList%atidToSCType(myATID) = current |
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|
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SCList%SCTypes(current)%atid = c_ident |
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SCList%SCTypes(current)%alpha = alpha |
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SCList%SCTypes(current)%c = c |
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SCList%SCTypes(current)%m = m |
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SCList%SCTypes(current)%n = n |
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SCList%SCTypes(current)%epsilon = epsilon |
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end subroutine newSCtype |
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|
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|
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subroutine destroySCTypes() |
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if (associated(SCList%SCtypes)) then |
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deallocate(SCList%SCTypes) |
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SCList%SCTypes=>null() |
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end if |
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if (associated(SCList%atidToSCtype)) then |
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deallocate(SCList%atidToSCtype) |
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SCList%atidToSCtype=>null() |
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end if |
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! Reset Capacity |
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SCList%nSCTypes = 0 |
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SCList%currentSCtype=0 |
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|
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end subroutine destroySCTypes |
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|
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function getSCCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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integer :: scID |
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real(kind=dp) :: cutValue |
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|
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scID = SCList%atidToSCType(atomID) |
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cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
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end function getSCCut |
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|
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subroutine createMixingMap() |
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integer :: nSCtypes, i, j, k |
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real ( kind = dp ) :: e1, e2, m1, m2, alpha1, alpha2, n1, n2 |
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real ( kind = dp ) :: epsilon, m, n, alpha, rCut, vCut, dr, r |
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real ( kind = dp ), dimension(np) :: rvals, vvals, phivals |
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|
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if (SCList%currentSCtype == 0) then |
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call handleError("SuttonChen", "No members in SCMap") |
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return |
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end if |
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|
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nSCtypes = SCList%nSCtypes |
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|
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if (.not. allocated(MixingMap)) then |
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allocate(MixingMap(nSCtypes, nSCtypes)) |
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endif |
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useGeometricDistanceMixing = usesGeometricDistanceMixing() |
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do i = 1, nSCtypes |
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|
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e1 = SCList%SCtypes(i)%epsilon |
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m1 = SCList%SCtypes(i)%m |
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n1 = SCList%SCtypes(i)%n |
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alpha1 = SCList%SCtypes(i)%alpha |
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|
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do j = 1, nSCtypes |
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|
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e2 = SCList%SCtypes(j)%epsilon |
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m2 = SCList%SCtypes(j)%m |
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n2 = SCList%SCtypes(j)%n |
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alpha2 = SCList%SCtypes(j)%alpha |
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|
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if (useGeometricDistanceMixing) then |
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alpha = sqrt(alpha1 * alpha2) !SC formulation |
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else |
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alpha = 0.5_dp * (alpha1 + alpha2) ! Goddard formulation |
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endif |
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rcut = 2.0_dp * alpha |
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epsilon = sqrt(e1 * e2) |
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m = 0.5_dp*(m1+m2) |
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n = 0.5_dp*(n1+n2) |
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|
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dr = (rCut) / dble(np-1) |
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rvals(1) = 0.0_dp |
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vvals(1) = 0.0_dp |
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phivals(1) = 0.0_dp |
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|
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do k = 2, np |
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r = dble(k-1)*dr |
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rvals(k) = r |
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vvals(k) = epsilon*((alpha/r)**n) |
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phivals(k) = (alpha/r)**m |
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enddo |
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|
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vCut = epsilon*((alpha/rCut)**n) |
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|
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call newSpline(MixingMap(i,j)%V, rvals, vvals, .true.) |
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call newSpline(MixingMap(i,j)%phi, rvals, phivals, .true.) |
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|
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MixingMap(i,j)%epsilon = epsilon |
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MixingMap(i,j)%m = m |
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MixingMap(i,j)%n = n |
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MixingMap(i,j)%alpha = alpha |
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MixingMap(i,j)%rCut = rcut |
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MixingMap(i,j)%vCut = vCut |
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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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|
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!! routine checks to see if array is allocated, deallocates array if allocated |
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!! and then creates the array to the required size |
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subroutine allocateSC() |
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integer :: status |
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|
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#ifdef IS_MPI |
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integer :: nAtomsInRow |
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integer :: nAtomsInCol |
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#endif |
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integer :: alloc_stat |
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|
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|
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status = 0 |
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#ifdef IS_MPI |
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nAtomsInRow = getNatomsInRow(plan_atom_row) |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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#endif |
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|
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if (allocated(frho)) deallocate(frho) |
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allocate(frho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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|
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if (allocated(rho)) deallocate(rho) |
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allocate(rho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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|
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if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
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allocate(dfrhodrho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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|
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#ifdef IS_MPI |
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|
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if (allocated(rho_tmp)) deallocate(rho_tmp) |
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allocate(rho_tmp(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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|
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|
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if (allocated(frho_row)) deallocate(frho_row) |
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allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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if (allocated(rho_row)) deallocate(rho_row) |
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allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
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allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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|
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|
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! Now do column arrays |
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|
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if (allocated(frho_col)) deallocate(frho_col) |
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allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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if (allocated(rho_col)) deallocate(rho_col) |
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allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
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allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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|
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#endif |
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if (status == -1) then |
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call handleError("SuttonChen:allocateSC","Error in allocating SC arrays") |
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end if |
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arraysAllocated = .true. |
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end subroutine allocateSC |
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|
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subroutine setCutoffSC(rcut) |
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real(kind=dp) :: rcut |
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SC_rcut = rcut |
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end subroutine setCutoffSC |
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|
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!! This array allocates module arrays if needed and builds mixing map. |
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subroutine clean_SC() |
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if (.not.arraysAllocated) call allocateSC() |
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if (.not.haveMixingMap) call createMixingMap() |
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! clean non-IS_MPI first |
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frho = 0.0_dp |
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rho = 0.0_dp |
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dfrhodrho = 0.0_dp |
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! clean MPI if needed |
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#ifdef IS_MPI |
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frho_row = 0.0_dp |
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frho_col = 0.0_dp |
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rho_row = 0.0_dp |
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rho_col = 0.0_dp |
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rho_tmp = 0.0_dp |
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dfrhodrho_row = 0.0_dp |
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dfrhodrho_col = 0.0_dp |
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#endif |
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end subroutine clean_SC |
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|
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!! Calculates rho_r |
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subroutine calc_sc_prepair_rho(atom1, atom2, d, r, rijsq, rcut) |
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integer :: atom1,atom2 |
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real(kind = dp), dimension(3) :: d |
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real(kind = dp), intent(inout) :: r |
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real(kind = dp), intent(inout) :: rijsq, rcut |
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! value of electron density rho do to atom i at atom j |
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real(kind = dp) :: rho_i_at_j |
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! value of electron density rho do to atom j at atom i |
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real(kind = dp) :: rho_j_at_i |
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|
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! we don't use the derivatives, dummy variables |
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real( kind = dp) :: drho |
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integer :: sc_err |
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|
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integer :: atid1,atid2 ! Global atid |
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integer :: myid_atom1 ! EAM atid |
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integer :: myid_atom2 |
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|
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|
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! check to see if we need to be cleaned at the start of a force loop |
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|
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if (cleanArrays) call clean_SC() |
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cleanArrays = .false. |
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|
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#ifdef IS_MPI |
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Atid1 = Atid_row(Atom1) |
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Atid2 = Atid_col(Atom2) |
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#else |
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Atid1 = Atid(Atom1) |
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Atid2 = Atid(Atom2) |
| 430 |
#endif |
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|
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Myid_atom1 = SCList%atidtoSCtype(Atid1) |
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Myid_atom2 = SCList%atidtoSCtype(Atid2) |
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|
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call lookupUniformSpline(MixingMap(myid_atom1,myid_atom2)%phi, r, & |
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rho_i_at_j) |
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rho_j_at_i = rho_i_at_j |
| 438 |
|
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#ifdef IS_MPI |
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rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
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rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
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#else |
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rho(atom2) = rho(atom2) + rho_i_at_j |
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rho(atom1) = rho(atom1) + rho_j_at_i |
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#endif |
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|
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end subroutine calc_sc_prepair_rho |
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|
| 449 |
|
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!! Calculate the rho_a for all local atoms |
| 451 |
subroutine calc_sc_preforce_Frho(nlocal,pot) |
| 452 |
integer :: nlocal |
| 453 |
real(kind=dp) :: pot |
| 454 |
integer :: i,j |
| 455 |
integer :: atom |
| 456 |
integer :: atype1 |
| 457 |
integer :: atid1 |
| 458 |
integer :: myid |
| 459 |
|
| 460 |
!! Scatter the electron density from pre-pair calculation back to |
| 461 |
!! local atoms |
| 462 |
#ifdef IS_MPI |
| 463 |
call scatter(rho_row,rho,plan_atom_row,sc_err) |
| 464 |
if (sc_err /= 0 ) then |
| 465 |
write(errMsg,*) " Error scattering rho_row into rho" |
| 466 |
call handleError(RoutineName,errMesg) |
| 467 |
endif |
| 468 |
call scatter(rho_col,rho_tmp,plan_atom_col,sc_err) |
| 469 |
if (sc_err /= 0 ) then |
| 470 |
write(errMsg,*) " Error scattering rho_col into rho" |
| 471 |
call handleError(RoutineName,errMesg) |
| 472 |
|
| 473 |
endif |
| 474 |
|
| 475 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 476 |
#endif |
| 477 |
|
| 478 |
!! Calculate F(rho) and derivative |
| 479 |
do atom = 1, nlocal |
| 480 |
Myid = SCList%atidtoSctype(Atid(atom)) |
| 481 |
frho(atom) = - SCList%SCTypes(Myid)%c * & |
| 482 |
SCList%SCTypes(Myid)%epsilon * sqrt(rho(atom)) |
| 483 |
|
| 484 |
dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
| 485 |
|
| 486 |
pot = pot + frho(atom) |
| 487 |
enddo |
| 488 |
|
| 489 |
#ifdef IS_MPI |
| 490 |
!! communicate f(rho) and derivatives back into row and column arrays |
| 491 |
call gather(frho,frho_row,plan_atom_row, sc_err) |
| 492 |
if (sc_err /= 0) then |
| 493 |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 494 |
endif |
| 495 |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, sc_err) |
| 496 |
if (sc_err /= 0) then |
| 497 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 498 |
endif |
| 499 |
call gather(frho,frho_col,plan_atom_col, sc_err) |
| 500 |
if (sc_err /= 0) then |
| 501 |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 502 |
endif |
| 503 |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, sc_err) |
| 504 |
if (sc_err /= 0) then |
| 505 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 506 |
endif |
| 507 |
#endif |
| 508 |
|
| 509 |
|
| 510 |
end subroutine calc_sc_preforce_Frho |
| 511 |
|
| 512 |
!! Does Sutton-Chen pairwise Force calculation. |
| 513 |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
| 514 |
pot, f, do_pot) |
| 515 |
!Arguments |
| 516 |
integer, intent(in) :: atom1, atom2 |
| 517 |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 518 |
real( kind = dp ) :: pot, sw, vpair |
| 519 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 520 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 521 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 522 |
|
| 523 |
logical, intent(in) :: do_pot |
| 524 |
|
| 525 |
real( kind = dp ) :: drdx, drdy, drdz |
| 526 |
real( kind = dp ) :: dvpdr |
| 527 |
real( kind = dp ) :: rhtmp, drhodr |
| 528 |
real( kind = dp ) :: dudr |
| 529 |
real( kind = dp ) :: Fx,Fy,Fz |
| 530 |
real( kind = dp ) :: pot_temp, vptmp |
| 531 |
real( kind = dp ) :: rcij, vcij |
| 532 |
integer :: id1, id2 |
| 533 |
integer :: mytype_atom1 |
| 534 |
integer :: mytype_atom2 |
| 535 |
integer :: atid1, atid2 |
| 536 |
!Local Variables |
| 537 |
|
| 538 |
cleanArrays = .true. |
| 539 |
|
| 540 |
#ifdef IS_MPI |
| 541 |
atid1 = atid_row(atom1) |
| 542 |
atid2 = atid_col(atom2) |
| 543 |
#else |
| 544 |
atid1 = atid(atom1) |
| 545 |
atid2 = atid(atom2) |
| 546 |
#endif |
| 547 |
|
| 548 |
mytype_atom1 = SCList%atidToSCType(atid1) |
| 549 |
mytype_atom2 = SCList%atidTOSCType(atid2) |
| 550 |
|
| 551 |
drdx = d(1)/rij |
| 552 |
drdy = d(2)/rij |
| 553 |
drdz = d(3)/rij |
| 554 |
|
| 555 |
rcij = MixingMap(mytype_atom1,mytype_atom2)%rCut |
| 556 |
vcij = MixingMap(mytype_atom1,mytype_atom2)%vCut |
| 557 |
|
| 558 |
call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%phi, & |
| 559 |
rij, rhtmp, drhodr) |
| 560 |
|
| 561 |
call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%V, & |
| 562 |
rij, vptmp, dvpdr) |
| 563 |
|
| 564 |
#ifdef IS_MPI |
| 565 |
dudr = drhodr*(dfrhodrho_row(atom1) + dfrhodrho_col(atom2)) + dvpdr |
| 566 |
#else |
| 567 |
dudr = drhodr*(dfrhodrho(atom1)+ dfrhodrho(atom2)) + dvpdr |
| 568 |
#endif |
| 569 |
|
| 570 |
pot_temp = vptmp - vcij |
| 571 |
|
| 572 |
fx = dudr * drdx |
| 573 |
fy = dudr * drdy |
| 574 |
fz = dudr * drdz |
| 575 |
|
| 576 |
#ifdef IS_MPI |
| 577 |
if (do_pot) then |
| 578 |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + (pot_temp)*0.5 |
| 579 |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + (pot_temp)*0.5 |
| 580 |
end if |
| 581 |
|
| 582 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 583 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 584 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 585 |
|
| 586 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 587 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 588 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 589 |
#else |
| 590 |
|
| 591 |
if(do_pot) then |
| 592 |
pot = pot + pot_temp |
| 593 |
end if |
| 594 |
|
| 595 |
f(1,atom1) = f(1,atom1) + fx |
| 596 |
f(2,atom1) = f(2,atom1) + fy |
| 597 |
f(3,atom1) = f(3,atom1) + fz |
| 598 |
|
| 599 |
f(1,atom2) = f(1,atom2) - fx |
| 600 |
f(2,atom2) = f(2,atom2) - fy |
| 601 |
f(3,atom2) = f(3,atom2) - fz |
| 602 |
#endif |
| 603 |
|
| 604 |
|
| 605 |
#ifdef IS_MPI |
| 606 |
id1 = AtomRowToGlobal(atom1) |
| 607 |
id2 = AtomColToGlobal(atom2) |
| 608 |
#else |
| 609 |
id1 = atom1 |
| 610 |
id2 = atom2 |
| 611 |
#endif |
| 612 |
|
| 613 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 614 |
|
| 615 |
fpair(1) = fpair(1) + fx |
| 616 |
fpair(2) = fpair(2) + fy |
| 617 |
fpair(3) = fpair(3) + fz |
| 618 |
|
| 619 |
endif |
| 620 |
end subroutine do_sc_pair |
| 621 |
end module suttonchen |
