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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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module eam |
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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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|
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INTEGER, PARAMETER :: DP = selected_real_kind(15) |
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|
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logical, save :: EAM_FF_initialized = .false. |
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integer, save :: EAM_Mixing_Policy |
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real(kind = dp), save :: EAM_rcut |
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logical, save :: haveRcut = .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 = "EAM 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 :: EAMtype |
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integer :: eam_atype |
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real( kind = DP ) :: eam_dr |
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integer :: eam_nr |
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integer :: eam_nrho |
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real( kind = DP ) :: eam_lattice |
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real( kind = DP ) :: eam_drho |
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real( kind = DP ) :: eam_rcut |
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integer :: eam_atype_map |
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|
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real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
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end type EAMtype |
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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 :: frho |
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real( kind = dp), dimension(:), allocatable :: rho |
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|
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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 :: EAMTypeList |
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integer :: n_eam_types = 0 |
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integer :: currentAddition = 0 |
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|
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type (EAMtype), pointer :: EAMParams(:) => null() |
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end type EAMTypeList |
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|
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|
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type (eamTypeList), save :: EAMList |
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|
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!! standard eam stuff |
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|
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|
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public :: init_EAM_FF |
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public :: setCutoffEAM |
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public :: do_eam_pair |
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public :: newEAMtype |
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public :: calc_eam_prepair_rho |
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public :: calc_eam_preforce_Frho |
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public :: clean_EAM |
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|
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contains |
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|
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|
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subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
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eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
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eam_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 :: eam_ident |
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integer :: status |
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|
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integer :: nAtypes |
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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_EAM", .true., nAtypes, MatchList) |
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EAMList%n_eam_types = nAtypes |
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allocate(EAMList%EAMParams(nAtypes)) |
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end if |
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|
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EAMList%currentAddition = EAMList%currentAddition + 1 |
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current = EAMList%currentAddition |
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|
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|
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call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),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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! this is a possible bug, we assume a correspondence between the vector atypes and |
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! EAMAtypes |
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|
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EAMList%EAMParams(current)%eam_atype = eam_ident |
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EAMList%EAMParams(current)%eam_lattice = lattice_constant |
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EAMList%EAMParams(current)%eam_nrho = eam_nrho |
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EAMList%EAMParams(current)%eam_drho = eam_drho |
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EAMList%EAMParams(current)%eam_nr = eam_nr |
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EAMList%EAMParams(current)%eam_dr = eam_dr |
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EAMList%EAMParams(current)%eam_rcut = rcut |
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EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
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EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
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EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
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|
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end subroutine newEAMtype |
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|
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|
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|
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subroutine init_EAM_FF(status) |
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integer :: status |
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integer :: i,j |
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real(kind=dp) :: current_rcut_max |
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integer :: alloc_stat |
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integer :: number_r, number_rho |
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|
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|
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status = 0 |
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if (EAMList%currentAddition == 0) then |
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call handleError("init_EAM_FF","No members in EAMList") |
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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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do i = 1, EAMList%currentAddition |
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|
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! Build array of r values |
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|
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do j = 1,EAMList%EAMParams(i)%eam_nr |
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EAMList%EAMParams(i)%eam_rvals(j) = & |
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real(j-1,kind=dp)* & |
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EAMList%EAMParams(i)%eam_dr |
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end do |
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! Build array of rho values |
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do j = 1,EAMList%EAMParams(i)%eam_nrho |
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EAMList%EAMParams(i)%eam_rhovals(j) = & |
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real(j-1,kind=dp)* & |
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EAMList%EAMParams(i)%eam_drho |
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end do |
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! convert from eV to kcal / mol: |
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EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
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|
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! precompute the pair potential and get it into kcal / mol: |
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EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
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do j = 2, EAMList%EAMParams(i)%eam_nr |
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EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
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EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
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enddo |
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end do |
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|
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|
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do i = 1, EAMList%currentAddition |
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number_r = EAMList%EAMParams(i)%eam_nr |
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number_rho = EAMList%EAMParams(i)%eam_nrho |
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|
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_rho_r, & |
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EAMList%EAMParams(i)%eam_rho_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_Z_r, & |
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EAMList%EAMParams(i)%eam_Z_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
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EAMList%EAMParams(i)%eam_F_rho, & |
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EAMList%EAMParams(i)%eam_F_rho_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_phi_r, & |
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EAMList%EAMParams(i)%eam_phi_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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enddo |
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|
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! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
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!! find the smallest rcut for any eam atype |
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! do i = 2, EAMList%currentAddition |
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! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
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! end do |
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|
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! EAM_rcut = current_rcut_max |
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! EAM_rcut_orig = current_rcut_max |
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! do i = 1, EAMList%currentAddition |
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! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
277 |
! end do |
278 |
!! Allocate arrays for force calculation |
279 |
|
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call allocateEAM(alloc_stat) |
281 |
if (alloc_stat /= 0 ) then |
282 |
write(*,*) "allocateEAM failed" |
283 |
status = -1 |
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return |
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endif |
286 |
|
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end subroutine init_EAM_FF |
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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 allocateEAM(status) |
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integer, intent(out) :: status |
293 |
|
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#ifdef IS_MPI |
295 |
integer :: nAtomsInRow |
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integer :: nAtomsInCol |
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#endif |
298 |
integer :: alloc_stat |
299 |
|
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|
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status = 0 |
302 |
#ifdef IS_MPI |
303 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
304 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
305 |
#endif |
306 |
|
307 |
if (allocated(frho)) deallocate(frho) |
308 |
allocate(frho(nlocal),stat=alloc_stat) |
309 |
if (alloc_stat /= 0) then |
310 |
status = -1 |
311 |
return |
312 |
end if |
313 |
if (allocated(rho)) deallocate(rho) |
314 |
allocate(rho(nlocal),stat=alloc_stat) |
315 |
if (alloc_stat /= 0) then |
316 |
status = -1 |
317 |
return |
318 |
end if |
319 |
|
320 |
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
321 |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
322 |
if (alloc_stat /= 0) then |
323 |
status = -1 |
324 |
return |
325 |
end if |
326 |
|
327 |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
328 |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
329 |
if (alloc_stat /= 0) then |
330 |
status = -1 |
331 |
return |
332 |
end if |
333 |
|
334 |
#ifdef IS_MPI |
335 |
|
336 |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
337 |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
338 |
if (alloc_stat /= 0) then |
339 |
status = -1 |
340 |
return |
341 |
end if |
342 |
|
343 |
|
344 |
if (allocated(frho_row)) deallocate(frho_row) |
345 |
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
346 |
if (alloc_stat /= 0) then |
347 |
status = -1 |
348 |
return |
349 |
end if |
350 |
if (allocated(rho_row)) deallocate(rho_row) |
351 |
allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
352 |
if (alloc_stat /= 0) then |
353 |
status = -1 |
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return |
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end if |
356 |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
357 |
allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
358 |
if (alloc_stat /= 0) then |
359 |
status = -1 |
360 |
return |
361 |
end if |
362 |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
363 |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
364 |
if (alloc_stat /= 0) then |
365 |
status = -1 |
366 |
return |
367 |
end if |
368 |
|
369 |
|
370 |
! Now do column arrays |
371 |
|
372 |
if (allocated(frho_col)) deallocate(frho_col) |
373 |
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
374 |
if (alloc_stat /= 0) then |
375 |
status = -1 |
376 |
return |
377 |
end if |
378 |
if (allocated(rho_col)) deallocate(rho_col) |
379 |
allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
380 |
if (alloc_stat /= 0) then |
381 |
status = -1 |
382 |
return |
383 |
end if |
384 |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
385 |
allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
386 |
if (alloc_stat /= 0) then |
387 |
status = -1 |
388 |
return |
389 |
end if |
390 |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
391 |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
392 |
if (alloc_stat /= 0) then |
393 |
status = -1 |
394 |
return |
395 |
end if |
396 |
|
397 |
#endif |
398 |
|
399 |
end subroutine allocateEAM |
400 |
|
401 |
!! C sets rcut to be the largest cutoff of any atype |
402 |
!! present in this simulation. Doesn't include all atypes |
403 |
!! sim knows about, just those in the simulation. |
404 |
subroutine setCutoffEAM(rcut, status) |
405 |
real(kind=dp) :: rcut |
406 |
integer :: status |
407 |
status = 0 |
408 |
|
409 |
EAM_rcut = rcut |
410 |
|
411 |
end subroutine setCutoffEAM |
412 |
|
413 |
|
414 |
|
415 |
subroutine clean_EAM() |
416 |
|
417 |
! clean non-IS_MPI first |
418 |
frho = 0.0_dp |
419 |
rho = 0.0_dp |
420 |
dfrhodrho = 0.0_dp |
421 |
! clean MPI if needed |
422 |
#ifdef IS_MPI |
423 |
frho_row = 0.0_dp |
424 |
frho_col = 0.0_dp |
425 |
rho_row = 0.0_dp |
426 |
rho_col = 0.0_dp |
427 |
rho_tmp = 0.0_dp |
428 |
dfrhodrho_row = 0.0_dp |
429 |
dfrhodrho_col = 0.0_dp |
430 |
#endif |
431 |
end subroutine clean_EAM |
432 |
|
433 |
|
434 |
|
435 |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
436 |
integer, intent(in) :: eam_n_rho |
437 |
integer, intent(in) :: eam_n_r |
438 |
type (EAMType) :: thisEAMType |
439 |
integer, optional :: stat |
440 |
integer :: alloc_stat |
441 |
|
442 |
|
443 |
|
444 |
if (present(stat)) stat = 0 |
445 |
|
446 |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
447 |
if (alloc_stat /= 0 ) then |
448 |
if (present(stat)) stat = -1 |
449 |
return |
450 |
end if |
451 |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
452 |
if (alloc_stat /= 0 ) then |
453 |
if (present(stat)) stat = -1 |
454 |
return |
455 |
end if |
456 |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
457 |
if (alloc_stat /= 0 ) then |
458 |
if (present(stat)) stat = -1 |
459 |
return |
460 |
end if |
461 |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
462 |
if (alloc_stat /= 0 ) then |
463 |
if (present(stat)) stat = -1 |
464 |
return |
465 |
end if |
466 |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
467 |
if (alloc_stat /= 0 ) then |
468 |
if (present(stat)) stat = -1 |
469 |
return |
470 |
end if |
471 |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
472 |
if (alloc_stat /= 0 ) then |
473 |
if (present(stat)) stat = -1 |
474 |
return |
475 |
end if |
476 |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
477 |
if (alloc_stat /= 0 ) then |
478 |
if (present(stat)) stat = -1 |
479 |
return |
480 |
end if |
481 |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
482 |
if (alloc_stat /= 0 ) then |
483 |
if (present(stat)) stat = -1 |
484 |
return |
485 |
end if |
486 |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
487 |
if (alloc_stat /= 0 ) then |
488 |
if (present(stat)) stat = -1 |
489 |
return |
490 |
end if |
491 |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
492 |
if (alloc_stat /= 0 ) then |
493 |
if (present(stat)) stat = -1 |
494 |
return |
495 |
end if |
496 |
|
497 |
|
498 |
end subroutine allocate_EAMType |
499 |
|
500 |
|
501 |
subroutine deallocate_EAMType(thisEAMType) |
502 |
type (EAMtype), pointer :: thisEAMType |
503 |
|
504 |
! free Arrays in reverse order of allocation... |
505 |
deallocate(thisEAMType%eam_phi_r_pp) |
506 |
deallocate(thisEAMType%eam_rho_r_pp) |
507 |
deallocate(thisEAMType%eam_Z_r_pp) |
508 |
deallocate(thisEAMType%eam_F_rho_pp) |
509 |
deallocate(thisEAMType%eam_phi_r) |
510 |
deallocate(thisEAMType%eam_rho_r) |
511 |
deallocate(thisEAMType%eam_Z_r) |
512 |
deallocate(thisEAMType%eam_F_rho) |
513 |
deallocate(thisEAMType%eam_rhovals) |
514 |
deallocate(thisEAMType%eam_rvals) |
515 |
|
516 |
end subroutine deallocate_EAMType |
517 |
|
518 |
!! Calculates rho_r |
519 |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
520 |
integer :: atom1,atom2 |
521 |
real(kind = dp), dimension(3) :: d |
522 |
real(kind = dp), intent(inout) :: r |
523 |
real(kind = dp), intent(inout) :: rijsq |
524 |
! value of electron density rho do to atom i at atom j |
525 |
real(kind = dp) :: rho_i_at_j |
526 |
! value of electron density rho do to atom j at atom i |
527 |
real(kind = dp) :: rho_j_at_i |
528 |
|
529 |
! we don't use the derivatives, dummy variables |
530 |
real( kind = dp) :: drho,d2rho |
531 |
integer :: eam_err |
532 |
|
533 |
integer :: myid_atom1 |
534 |
integer :: myid_atom2 |
535 |
|
536 |
! check to see if we need to be cleaned at the start of a force loop |
537 |
|
538 |
|
539 |
|
540 |
|
541 |
#ifdef IS_MPI |
542 |
myid_atom1 = atid_Row(atom1) |
543 |
myid_atom2 = atid_Col(atom2) |
544 |
#else |
545 |
myid_atom1 = atid(atom1) |
546 |
myid_atom2 = atid(atom2) |
547 |
#endif |
548 |
|
549 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
550 |
|
551 |
|
552 |
|
553 |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
554 |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
555 |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
556 |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
557 |
r, rho_i_at_j,drho,d2rho) |
558 |
|
559 |
|
560 |
|
561 |
#ifdef IS_MPI |
562 |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
563 |
#else |
564 |
rho(atom2) = rho(atom2) + rho_i_at_j |
565 |
#endif |
566 |
! write(*,*) atom1,atom2,r,rho_i_at_j |
567 |
endif |
568 |
|
569 |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
570 |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
571 |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
572 |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
573 |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
574 |
r, rho_j_at_i,drho,d2rho) |
575 |
|
576 |
|
577 |
|
578 |
|
579 |
#ifdef IS_MPI |
580 |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
581 |
#else |
582 |
rho(atom1) = rho(atom1) + rho_j_at_i |
583 |
#endif |
584 |
endif |
585 |
|
586 |
|
587 |
|
588 |
|
589 |
|
590 |
|
591 |
end subroutine calc_eam_prepair_rho |
592 |
|
593 |
|
594 |
|
595 |
|
596 |
!! Calculate the functional F(rho) for all local atoms |
597 |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
598 |
integer :: nlocal |
599 |
real(kind=dp) :: pot |
600 |
integer :: i,j |
601 |
integer :: atom |
602 |
real(kind=dp) :: U,U1,U2 |
603 |
integer :: atype1 |
604 |
integer :: me |
605 |
integer :: n_rho_points |
606 |
|
607 |
|
608 |
cleanme = .true. |
609 |
!! Scatter the electron density from pre-pair calculation back to local atoms |
610 |
#ifdef IS_MPI |
611 |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
612 |
if (eam_err /= 0 ) then |
613 |
write(errMsg,*) " Error scattering rho_row into rho" |
614 |
call handleError(RoutineName,errMesg) |
615 |
endif |
616 |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
617 |
if (eam_err /= 0 ) then |
618 |
write(errMsg,*) " Error scattering rho_col into rho" |
619 |
call handleError(RoutineName,errMesg) |
620 |
endif |
621 |
|
622 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
623 |
#endif |
624 |
|
625 |
|
626 |
|
627 |
!! Calculate F(rho) and derivative |
628 |
do atom = 1, nlocal |
629 |
me = atid(atom) |
630 |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
631 |
! Check to see that the density is not greater than the larges rho we have calculated |
632 |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
633 |
call eam_splint(n_rho_points, & |
634 |
EAMList%EAMParams(me)%eam_rhovals, & |
635 |
EAMList%EAMParams(me)%eam_f_rho, & |
636 |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
637 |
rho(atom), & ! Actual Rho |
638 |
u, u1, u2) |
639 |
else |
640 |
! Calculate F(rho with the largest available rho value |
641 |
call eam_splint(n_rho_points, & |
642 |
EAMList%EAMParams(me)%eam_rhovals, & |
643 |
EAMList%EAMParams(me)%eam_f_rho, & |
644 |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
645 |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
646 |
u,u1,u2) |
647 |
end if |
648 |
|
649 |
|
650 |
frho(atom) = u |
651 |
dfrhodrho(atom) = u1 |
652 |
d2frhodrhodrho(atom) = u2 |
653 |
pot = pot + u |
654 |
|
655 |
enddo |
656 |
|
657 |
|
658 |
|
659 |
#ifdef IS_MPI |
660 |
!! communicate f(rho) and derivatives back into row and column arrays |
661 |
call gather(frho,frho_row,plan_atom_row, eam_err) |
662 |
if (eam_err /= 0) then |
663 |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
664 |
endif |
665 |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
666 |
if (eam_err /= 0) then |
667 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
668 |
endif |
669 |
call gather(frho,frho_col,plan_atom_col, eam_err) |
670 |
if (eam_err /= 0) then |
671 |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
672 |
endif |
673 |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
674 |
if (eam_err /= 0) then |
675 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
676 |
endif |
677 |
|
678 |
|
679 |
|
680 |
|
681 |
|
682 |
if (nmflag) then |
683 |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
684 |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
685 |
endif |
686 |
#endif |
687 |
|
688 |
|
689 |
end subroutine calc_eam_preforce_Frho |
690 |
|
691 |
|
692 |
|
693 |
|
694 |
!! Does EAM pairwise Force calculation. |
695 |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
696 |
pot, f, do_pot) |
697 |
!Arguments |
698 |
integer, intent(in) :: atom1, atom2 |
699 |
real( kind = dp ), intent(in) :: rij, r2 |
700 |
real( kind = dp ) :: pot, sw, vpair |
701 |
real( kind = dp ), dimension(3,nLocal) :: f |
702 |
real( kind = dp ), intent(in), dimension(3) :: d |
703 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
704 |
|
705 |
logical, intent(in) :: do_pot |
706 |
|
707 |
real( kind = dp ) :: drdx,drdy,drdz |
708 |
real( kind = dp ) :: d2 |
709 |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
710 |
real( kind = dp ) :: rha,drha,d2rha, dpha |
711 |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
712 |
real( kind = dp ) :: dudr |
713 |
real( kind = dp ) :: rci,rcj |
714 |
real( kind = dp ) :: drhoidr,drhojdr |
715 |
real( kind = dp ) :: d2rhoidrdr |
716 |
real( kind = dp ) :: d2rhojdrdr |
717 |
real( kind = dp ) :: Fx,Fy,Fz |
718 |
real( kind = dp ) :: r,d2pha,phb,d2phb |
719 |
|
720 |
integer :: id1,id2 |
721 |
integer :: mytype_atom1 |
722 |
integer :: mytype_atom2 |
723 |
|
724 |
!Local Variables |
725 |
|
726 |
! write(*,*) "Frho: ", Frho(atom1) |
727 |
|
728 |
phab = 0.0E0_DP |
729 |
dvpdr = 0.0E0_DP |
730 |
d2vpdrdr = 0.0E0_DP |
731 |
|
732 |
if (rij .lt. EAM_rcut) then |
733 |
|
734 |
#ifdef IS_MPI |
735 |
mytype_atom1 = atid_row(atom1) |
736 |
mytype_atom2 = atid_col(atom2) |
737 |
#else |
738 |
mytype_atom1 = atid(atom1) |
739 |
mytype_atom2 = atid(atom2) |
740 |
#endif |
741 |
! get cutoff for atom 1 |
742 |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
743 |
! get type specific cutoff for atom 2 |
744 |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
745 |
|
746 |
drdx = d(1)/rij |
747 |
drdy = d(2)/rij |
748 |
drdz = d(3)/rij |
749 |
|
750 |
if (rij.lt.rci) then |
751 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
752 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
753 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
754 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
755 |
rij, rha,drha,d2rha) |
756 |
!! Calculate Phi(r) for atom1. |
757 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
758 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
759 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
760 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
761 |
rij, pha,dpha,d2pha) |
762 |
endif |
763 |
|
764 |
if (rij.lt.rcj) then |
765 |
! Calculate rho,drho and d2rho for atom1 |
766 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
767 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
768 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
769 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
770 |
rij, rhb,drhb,d2rhb) |
771 |
|
772 |
!! Calculate Phi(r) for atom2. |
773 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
774 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
775 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
776 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
777 |
rij, phb,dphb,d2phb) |
778 |
endif |
779 |
|
780 |
if (rij.lt.rci) then |
781 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
782 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
783 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
784 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
785 |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
786 |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
787 |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
788 |
endif |
789 |
|
790 |
if (rij.lt.rcj) then |
791 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
792 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
793 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
794 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
795 |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
796 |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
797 |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
798 |
endif |
799 |
|
800 |
drhoidr = drha |
801 |
drhojdr = drhb |
802 |
|
803 |
d2rhoidrdr = d2rha |
804 |
d2rhojdrdr = d2rhb |
805 |
|
806 |
|
807 |
#ifdef IS_MPI |
808 |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
809 |
+ dvpdr |
810 |
|
811 |
#else |
812 |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
813 |
+ dvpdr |
814 |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
815 |
#endif |
816 |
|
817 |
fx = dudr * drdx |
818 |
fy = dudr * drdy |
819 |
fz = dudr * drdz |
820 |
|
821 |
|
822 |
#ifdef IS_MPI |
823 |
if (do_pot) then |
824 |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
825 |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
826 |
end if |
827 |
|
828 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
829 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
830 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
831 |
|
832 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
833 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
834 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
835 |
#else |
836 |
|
837 |
if(do_pot) then |
838 |
pot = pot + phab |
839 |
end if |
840 |
|
841 |
f(1,atom1) = f(1,atom1) + fx |
842 |
f(2,atom1) = f(2,atom1) + fy |
843 |
f(3,atom1) = f(3,atom1) + fz |
844 |
|
845 |
f(1,atom2) = f(1,atom2) - fx |
846 |
f(2,atom2) = f(2,atom2) - fy |
847 |
f(3,atom2) = f(3,atom2) - fz |
848 |
#endif |
849 |
|
850 |
vpair = vpair + phab |
851 |
#ifdef IS_MPI |
852 |
id1 = AtomRowToGlobal(atom1) |
853 |
id2 = AtomColToGlobal(atom2) |
854 |
#else |
855 |
id1 = atom1 |
856 |
id2 = atom2 |
857 |
#endif |
858 |
|
859 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
860 |
|
861 |
fpair(1) = fpair(1) + fx |
862 |
fpair(2) = fpair(2) + fy |
863 |
fpair(3) = fpair(3) + fz |
864 |
|
865 |
endif |
866 |
|
867 |
if (nmflag) then |
868 |
|
869 |
drhoidr = drha |
870 |
drhojdr = drhb |
871 |
d2rhoidrdr = d2rha |
872 |
d2rhojdrdr = d2rhb |
873 |
|
874 |
#ifdef IS_MPI |
875 |
d2 = d2vpdrdr + & |
876 |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
877 |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
878 |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
879 |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
880 |
|
881 |
#else |
882 |
|
883 |
d2 = d2vpdrdr + & |
884 |
d2rhoidrdr*dfrhodrho(atom2) + & |
885 |
d2rhojdrdr*dfrhodrho(atom1) + & |
886 |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
887 |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
888 |
#endif |
889 |
end if |
890 |
|
891 |
endif |
892 |
end subroutine do_eam_pair |
893 |
|
894 |
|
895 |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
896 |
|
897 |
integer :: atype, nx, j |
898 |
real( kind = DP ), dimension(:) :: xa |
899 |
real( kind = DP ), dimension(:) :: ya |
900 |
real( kind = DP ), dimension(:) :: yppa |
901 |
real( kind = DP ) :: x, y |
902 |
real( kind = DP ) :: dy, d2y |
903 |
real( kind = DP ) :: del, h, a, b, c, d |
904 |
integer :: pp_arraySize |
905 |
|
906 |
|
907 |
! this spline code assumes that the x points are equally spaced |
908 |
! do not attempt to use this code if they are not. |
909 |
|
910 |
|
911 |
! find the closest point with a value below our own: |
912 |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
913 |
|
914 |
! check to make sure we're inside the spline range: |
915 |
if ((j.gt.nx).or.(j.lt.1)) then |
916 |
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
917 |
call handleError(routineName,errMSG) |
918 |
endif |
919 |
! check to make sure we haven't screwed up the calculation of j: |
920 |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
921 |
if (j.ne.nx) then |
922 |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
923 |
call handleError(routineName,errMSG) |
924 |
endif |
925 |
endif |
926 |
|
927 |
del = xa(j+1) - x |
928 |
h = xa(j+1) - xa(j) |
929 |
|
930 |
a = del / h |
931 |
b = 1.0E0_DP - a |
932 |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
933 |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
934 |
|
935 |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
936 |
|
937 |
dy = (ya(j+1)-ya(j))/h & |
938 |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
939 |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
940 |
|
941 |
|
942 |
d2y = a*yppa(j) + b*yppa(j+1) |
943 |
|
944 |
|
945 |
end subroutine eam_splint |
946 |
|
947 |
|
948 |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
949 |
|
950 |
|
951 |
! yp1 and ypn are the first derivatives of y at the two endpoints |
952 |
! if boundary is 'L' the lower derivative is used |
953 |
! if boundary is 'U' the upper derivative is used |
954 |
! if boundary is 'B' then both derivatives are used |
955 |
! if boundary is anything else, then both derivatives are assumed to be 0 |
956 |
|
957 |
integer :: nx, i, k, max_array_size |
958 |
|
959 |
real( kind = DP ), dimension(:) :: xa |
960 |
real( kind = DP ), dimension(:) :: ya |
961 |
real( kind = DP ), dimension(:) :: yppa |
962 |
real( kind = DP ), dimension(size(xa)) :: u |
963 |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
964 |
character(len=*) :: boundary |
965 |
|
966 |
! make sure the sizes match |
967 |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
968 |
call handleWarning("EAM_SPLINE","Array size mismatch") |
969 |
end if |
970 |
|
971 |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
972 |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
973 |
yppa(1) = -0.5E0_DP |
974 |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
975 |
ya(1))/(xa(2)-xa(1))-yp1) |
976 |
else |
977 |
yppa(1) = 0.0E0_DP |
978 |
u(1) = 0.0E0_DP |
979 |
endif |
980 |
|
981 |
do i = 2, nx - 1 |
982 |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
983 |
p = sig * yppa(i-1) + 2.0E0_DP |
984 |
yppa(i) = (sig - 1.0E0_DP) / p |
985 |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
986 |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
987 |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
988 |
enddo |
989 |
|
990 |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
991 |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
992 |
qn = 0.5E0_DP |
993 |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
994 |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
995 |
else |
996 |
qn = 0.0E0_DP |
997 |
un = 0.0E0_DP |
998 |
endif |
999 |
|
1000 |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
1001 |
|
1002 |
do k = nx-1, 1, -1 |
1003 |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
1004 |
enddo |
1005 |
|
1006 |
end subroutine eam_spline |
1007 |
|
1008 |
end module eam |