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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 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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#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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INTEGER, PARAMETER :: DP = selected_real_kind(15) |
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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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|
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character(len = statusMsgSize) :: errMesg |
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integer :: eam_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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!! Logical that determines if eam arrays should be zeroed |
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logical :: cleanme = .true. |
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logical :: nmflag = .false. |
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|
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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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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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real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
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|
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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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real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
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real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
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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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|
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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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|
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|
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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) :: sigma6 |
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real(kind=dp) :: rCut |
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real(kind=dp) :: vpair_pot |
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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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|
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|
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public :: init_SC_FF |
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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 :: 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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contains |
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|
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|
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subroutine newSCtype(c,m,n,alpha,epsilon,c_ident,status) |
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real (kind = dp ) :: lattice_constant |
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integer :: eam_nrho |
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real (kind = dp ) :: eam_drho |
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integer :: eam_nr |
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real (kind = dp ) :: eam_dr |
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real (kind = dp ) :: rcut |
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real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
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real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
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real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
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integer :: c_ident |
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integer :: status |
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|
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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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!! Also assume that every member of atypes is a EAM model. |
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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(EAMList%EAMParams)) then |
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call getMatchingElementList(atypes, "is_SuttonChen", .true., nSCtypes, MatchList) |
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SCTypeList%nSCtypes = nSCtypes |
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allocate(SCTypeList%SCTypes(nSCTypes)) |
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nAtypes = getSize(atypes) |
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allocate(SCTypeList%atidToSCType(nAtypes)) |
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end if |
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|
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SCTypeList%currentSCType = SCTypeList%currentSCType + 1 |
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current = SCTypeList%currentSCType |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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SCTypeList%atidToSCType(myATID) = current |
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|
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|
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|
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SCTypeList%SCTypes(current)%atid = c_ident |
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SCTypeList%SCTypes(current)%alpha = alpha |
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SCTypeList%SCTypes(current)%c = c |
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SCTypeList%SCTypes(current)%m = m |
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SCTypeList%SCTypes(current)%n = n |
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SCTypeList%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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|
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|
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if(allocated(SCTypeList)) deallocate(SCTypeList) |
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|
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|
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|
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end subroutine destroySCTypes |
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|
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|
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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 :: eamID |
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real(kind=dp) :: cutValue |
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|
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eamID = EAMList%atidToEAMType(atomID) |
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cutValue = EAMList%EAMParams(eamID)%eam_rcut |
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end function getSCCut |
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|
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|
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|
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|
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subroutine createMixingMap() |
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integer :: nSCtypes, i, j |
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real ( kind = dp ) :: e1, e2,m1,m2,alpha1,alpha2,n1,n2 |
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real ( kind = dp ) :: rcut6, tp6, tp12 |
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logical :: isSoftCore1, isSoftCore2, doShift |
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|
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if (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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|
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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 = i, nSCtypes |
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|
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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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MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
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MixingMap(i,j)%m = 0.5_dp*(m1+m2) |
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MixingMap(i,j)%n = 0.5_dp*(n1+n2) |
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MixingMap(i,j)%alpha = 0.5_dp*(alpha1+alpha2) |
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MixingMap(i,j)%rcut = 2.0_dp *MixingMap(i,j)%alpha |
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MixingMap(i,j)%vpair_rcut = MixingMap%epsilon(i,j)* & |
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(MixingMap%alpha(i,j)/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
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|
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enddo |
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enddo |
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|
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haveMixingMap = .true. |
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|
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end subroutine createMixingMap |
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|
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|
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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(status) |
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integer, intent(out) :: 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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|
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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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return |
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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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return |
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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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return |
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end if |
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|
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if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
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allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 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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#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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return |
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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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return |
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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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return |
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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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return |
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end if |
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if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
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allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 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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|
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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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return |
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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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return |
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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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return |
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end if |
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if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
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allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 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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#endif |
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|
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end subroutine allocateSC |
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|
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!! C sets rcut to be the largest cutoff of any atype |
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!! present in this simulation. Doesn't include all atypes |
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!! sim knows about, just those in the simulation. |
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subroutine setCutoffSC(rcut, status) |
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real(kind=dp) :: rcut |
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integer :: status |
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status = 0 |
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|
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SC_rcut = rcut |
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|
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end subroutine setCutoffSC |
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|
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|
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|
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subroutine clean_EAM() |
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|
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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_EAM |
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|
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|
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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) |
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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 |
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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,d2rho |
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integer :: eam_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 |
| 443 |
|
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|
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|
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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) |
| 452 |
Atid2 = Atid(Atom2) |
| 453 |
#endif |
| 454 |
|
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Myid_atom1 = SCTypeList%atidtoSCtype(Atid1) |
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Myid_atom2 = SCTypeList%atidtoSCtype(Atid2) |
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|
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|
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|
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rho_i_at_j = (MixingMap(Myid_atom1,Myid_atom2)%alpha/r)& |
| 461 |
**MixingMap(Myid_atom1,Myid_atom2)%m |
| 462 |
rho_j_at_i = rho_i_at_j |
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|
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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 |
| 467 |
#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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|
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|
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end subroutine calc_sc_prepair_rho |
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|
| 476 |
|
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!! Calculate the functional F(rho) for all local atoms |
| 478 |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
| 479 |
integer :: nlocal |
| 480 |
real(kind=dp) :: pot |
| 481 |
integer :: i,j |
| 482 |
integer :: atom |
| 483 |
real(kind=dp) :: U,U1,U2 |
| 484 |
integer :: atype1 |
| 485 |
integer :: me,atid1 |
| 486 |
integer :: n_rho_points |
| 487 |
|
| 488 |
|
| 489 |
cleanme = .true. |
| 490 |
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 491 |
#ifdef IS_MPI |
| 492 |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 493 |
if (eam_err /= 0 ) then |
| 494 |
write(errMsg,*) " Error scattering rho_row into rho" |
| 495 |
call handleError(RoutineName,errMesg) |
| 496 |
endif |
| 497 |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
| 498 |
if (eam_err /= 0 ) then |
| 499 |
write(errMsg,*) " Error scattering rho_col into rho" |
| 500 |
call handleError(RoutineName,errMesg) |
| 501 |
|
| 502 |
endif |
| 503 |
|
| 504 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 505 |
#endif |
| 506 |
|
| 507 |
|
| 508 |
|
| 509 |
!! Calculate F(rho) and derivative |
| 510 |
do atom = 1, nlocal |
| 511 |
Myid = ScTypeList%atidtoSctype(Atid(atom)) |
| 512 |
frho(atom) = -MixingMap(Myid,Myid)%c * MixingMap(Myid,Myid)%epsilon & |
| 513 |
* sqrt(rho(i)) |
| 514 |
dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
| 515 |
d2frhodrhodrho(atom) = -0.5_dp*dfrhodrho(atom)/rho(atom) |
| 516 |
pot = pot + u |
| 517 |
enddo |
| 518 |
|
| 519 |
#ifdef IS_MPI |
| 520 |
!! communicate f(rho) and derivatives back into row and column arrays |
| 521 |
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 522 |
if (eam_err /= 0) then |
| 523 |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 524 |
endif |
| 525 |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
| 526 |
if (eam_err /= 0) then |
| 527 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 528 |
endif |
| 529 |
call gather(frho,frho_col,plan_atom_col, eam_err) |
| 530 |
if (eam_err /= 0) then |
| 531 |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 532 |
endif |
| 533 |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
| 534 |
if (eam_err /= 0) then |
| 535 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 536 |
endif |
| 537 |
|
| 538 |
if (nmflag) then |
| 539 |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
| 540 |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
| 541 |
endif |
| 542 |
#endif |
| 543 |
|
| 544 |
|
| 545 |
end subroutine calc_eam_preforce_Frho |
| 546 |
|
| 547 |
|
| 548 |
!! Does Sutton-Chen pairwise Force calculation. |
| 549 |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 550 |
pot, f, do_pot) |
| 551 |
!Arguments |
| 552 |
integer, intent(in) :: atom1, atom2 |
| 553 |
real( kind = dp ), intent(in) :: rij, r2 |
| 554 |
real( kind = dp ) :: pot, sw, vpair |
| 555 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 556 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 557 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 558 |
|
| 559 |
logical, intent(in) :: do_pot |
| 560 |
|
| 561 |
real( kind = dp ) :: drdx,drdy,drdz |
| 562 |
real( kind = dp ) :: d2 |
| 563 |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
| 564 |
real( kind = dp ) :: rha,drha,d2rha, dpha |
| 565 |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
| 566 |
real( kind = dp ) :: dudr |
| 567 |
real( kind = dp ) :: rci,rcj |
| 568 |
real( kind = dp ) :: drhoidr,drhojdr |
| 569 |
real( kind = dp ) :: d2rhoidrdr |
| 570 |
real( kind = dp ) :: d2rhojdrdr |
| 571 |
real( kind = dp ) :: Fx,Fy,Fz |
| 572 |
real( kind = dp ) :: r,d2pha,phb,d2phb |
| 573 |
|
| 574 |
integer :: id1,id2 |
| 575 |
integer :: mytype_atom1 |
| 576 |
integer :: mytype_atom2 |
| 577 |
integer :: atid1,atid2 |
| 578 |
!Local Variables |
| 579 |
|
| 580 |
! write(*,*) "Frho: ", Frho(atom1) |
| 581 |
|
| 582 |
phab = 0.0E0_DP |
| 583 |
dvpdr = 0.0E0_DP |
| 584 |
d2vpdrdr = 0.0E0_DP |
| 585 |
|
| 586 |
if (rij .lt. EAM_rcut) then |
| 587 |
|
| 588 |
#ifdef IS_MPI |
| 589 |
atid1 = atid_row(atom1) |
| 590 |
atid2 = atid_col(atom2) |
| 591 |
#else |
| 592 |
atid1 = atid(atom1) |
| 593 |
atid2 = atid(atom2) |
| 594 |
#endif |
| 595 |
|
| 596 |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 597 |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 598 |
|
| 599 |
|
| 600 |
! get cutoff for atom 1 |
| 601 |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 602 |
! get type specific cutoff for atom 2 |
| 603 |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
| 604 |
|
| 605 |
drdx = d(1)/rij |
| 606 |
drdy = d(2)/rij |
| 607 |
drdz = d(3)/rij |
| 608 |
|
| 609 |
if (rij.lt.rci) then |
| 610 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 611 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 612 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
| 613 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
| 614 |
rij, rha,drha,d2rha) |
| 615 |
!! Calculate Phi(r) for atom1. |
| 616 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 617 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 618 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
| 619 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
| 620 |
rij, pha,dpha,d2pha) |
| 621 |
endif |
| 622 |
|
| 623 |
if (rij.lt.rcj) then |
| 624 |
! Calculate rho,drho and d2rho for atom1 |
| 625 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 626 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 627 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
| 628 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
| 629 |
rij, rhb,drhb,d2rhb) |
| 630 |
|
| 631 |
!! Calculate Phi(r) for atom2. |
| 632 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 633 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 634 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
| 635 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
| 636 |
rij, phb,dphb,d2phb) |
| 637 |
endif |
| 638 |
|
| 639 |
if (rij.lt.rci) then |
| 640 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 641 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 642 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 643 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
| 644 |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
| 645 |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
| 646 |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
| 647 |
endif |
| 648 |
|
| 649 |
if (rij.lt.rcj) then |
| 650 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 651 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 652 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 653 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
| 654 |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
| 655 |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
| 656 |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
| 657 |
endif |
| 658 |
|
| 659 |
drhoidr = drha |
| 660 |
drhojdr = drhb |
| 661 |
|
| 662 |
d2rhoidrdr = d2rha |
| 663 |
d2rhojdrdr = d2rhb |
| 664 |
|
| 665 |
|
| 666 |
#ifdef IS_MPI |
| 667 |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 668 |
+ dvpdr |
| 669 |
|
| 670 |
#else |
| 671 |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 672 |
+ dvpdr |
| 673 |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
| 674 |
#endif |
| 675 |
|
| 676 |
fx = dudr * drdx |
| 677 |
fy = dudr * drdy |
| 678 |
fz = dudr * drdz |
| 679 |
|
| 680 |
|
| 681 |
#ifdef IS_MPI |
| 682 |
if (do_pot) then |
| 683 |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 684 |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 685 |
end if |
| 686 |
|
| 687 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 688 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 689 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 690 |
|
| 691 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 692 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 693 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 694 |
#else |
| 695 |
|
| 696 |
if(do_pot) then |
| 697 |
pot = pot + phab |
| 698 |
end if |
| 699 |
|
| 700 |
f(1,atom1) = f(1,atom1) + fx |
| 701 |
f(2,atom1) = f(2,atom1) + fy |
| 702 |
f(3,atom1) = f(3,atom1) + fz |
| 703 |
|
| 704 |
f(1,atom2) = f(1,atom2) - fx |
| 705 |
f(2,atom2) = f(2,atom2) - fy |
| 706 |
f(3,atom2) = f(3,atom2) - fz |
| 707 |
#endif |
| 708 |
|
| 709 |
vpair = vpair + phab |
| 710 |
#ifdef IS_MPI |
| 711 |
id1 = AtomRowToGlobal(atom1) |
| 712 |
id2 = AtomColToGlobal(atom2) |
| 713 |
#else |
| 714 |
id1 = atom1 |
| 715 |
id2 = atom2 |
| 716 |
#endif |
| 717 |
|
| 718 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 719 |
|
| 720 |
fpair(1) = fpair(1) + fx |
| 721 |
fpair(2) = fpair(2) + fy |
| 722 |
fpair(3) = fpair(3) + fz |
| 723 |
|
| 724 |
endif |
| 725 |
|
| 726 |
if (nmflag) then |
| 727 |
|
| 728 |
drhoidr = drha |
| 729 |
drhojdr = drhb |
| 730 |
d2rhoidrdr = d2rha |
| 731 |
d2rhojdrdr = d2rhb |
| 732 |
|
| 733 |
#ifdef IS_MPI |
| 734 |
d2 = d2vpdrdr + & |
| 735 |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
| 736 |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
| 737 |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
| 738 |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
| 739 |
|
| 740 |
#else |
| 741 |
|
| 742 |
d2 = d2vpdrdr + & |
| 743 |
d2rhoidrdr*dfrhodrho(atom2) + & |
| 744 |
d2rhojdrdr*dfrhodrho(atom1) + & |
| 745 |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
| 746 |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 747 |
#endif |
| 748 |
end if |
| 749 |
|
| 750 |
endif |
| 751 |
end subroutine do_eam_pair |
| 752 |
|
| 753 |
|
| 754 |
|
| 755 |
end module suttonchen |
