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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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#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 :: 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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integer, pointer :: atidToEAMType(:) => 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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public :: destroyEAMTypes |
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public :: getEAMCut |
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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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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,nEAMTypes,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_EAM", .true., nEAMtypes, MatchList) |
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EAMList%n_eam_types = nEAMtypes |
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allocate(EAMList%EAMParams(nEAMTypes)) |
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nAtypes = getSize(atypes) |
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allocate(EAMList%atidToEAMType(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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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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EAMList%atidToEAMType(myATID) = current |
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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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|
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EAMList%EAMParams(current)%eam_atype = c_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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! kills all eam types entered and sets simulation to uninitalized |
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subroutine destroyEAMtypes() |
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integer :: i |
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type(EAMType), pointer :: tempEAMType=>null() |
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|
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do i = 1, EAMList%n_eam_types |
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tempEAMType => eamList%EAMParams(i) |
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call deallocate_EAMType(tempEAMType) |
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end do |
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if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
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eamList%EAMParams => null() |
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|
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eamList%n_eam_types = 0 |
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eamList%currentAddition = 0 |
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|
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end subroutine destroyEAMtypes |
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|
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function getEAMCut(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 getEAMCut |
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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') |
297 |
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 |
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! end do |
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!! Allocate arrays for force calculation |
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|
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call allocateEAM(alloc_stat) |
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if (alloc_stat /= 0 ) then |
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write(*,*) "allocateEAM failed" |
315 |
status = -1 |
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return |
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endif |
318 |
|
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end subroutine init_EAM_FF |
320 |
|
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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 |
323 |
subroutine allocateEAM(status) |
324 |
integer, intent(out) :: status |
325 |
|
326 |
#ifdef IS_MPI |
327 |
integer :: nAtomsInRow |
328 |
integer :: nAtomsInCol |
329 |
#endif |
330 |
integer :: alloc_stat |
331 |
|
332 |
|
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status = 0 |
334 |
#ifdef IS_MPI |
335 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
336 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
337 |
#endif |
338 |
|
339 |
if (allocated(frho)) deallocate(frho) |
340 |
allocate(frho(nlocal),stat=alloc_stat) |
341 |
if (alloc_stat /= 0) then |
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status = -1 |
343 |
return |
344 |
end if |
345 |
if (allocated(rho)) deallocate(rho) |
346 |
allocate(rho(nlocal),stat=alloc_stat) |
347 |
if (alloc_stat /= 0) then |
348 |
status = -1 |
349 |
return |
350 |
end if |
351 |
|
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if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
353 |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
354 |
if (alloc_stat /= 0) then |
355 |
status = -1 |
356 |
return |
357 |
end if |
358 |
|
359 |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
360 |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
361 |
if (alloc_stat /= 0) then |
362 |
status = -1 |
363 |
return |
364 |
end if |
365 |
|
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#ifdef IS_MPI |
367 |
|
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if (allocated(rho_tmp)) deallocate(rho_tmp) |
369 |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
370 |
if (alloc_stat /= 0) then |
371 |
status = -1 |
372 |
return |
373 |
end if |
374 |
|
375 |
|
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if (allocated(frho_row)) deallocate(frho_row) |
377 |
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
378 |
if (alloc_stat /= 0) then |
379 |
status = -1 |
380 |
return |
381 |
end if |
382 |
if (allocated(rho_row)) deallocate(rho_row) |
383 |
allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
384 |
if (alloc_stat /= 0) then |
385 |
status = -1 |
386 |
return |
387 |
end if |
388 |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
389 |
allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
390 |
if (alloc_stat /= 0) then |
391 |
status = -1 |
392 |
return |
393 |
end if |
394 |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
395 |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
396 |
if (alloc_stat /= 0) then |
397 |
status = -1 |
398 |
return |
399 |
end if |
400 |
|
401 |
|
402 |
! Now do column arrays |
403 |
|
404 |
if (allocated(frho_col)) deallocate(frho_col) |
405 |
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
406 |
if (alloc_stat /= 0) then |
407 |
status = -1 |
408 |
return |
409 |
end if |
410 |
if (allocated(rho_col)) deallocate(rho_col) |
411 |
allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
412 |
if (alloc_stat /= 0) then |
413 |
status = -1 |
414 |
return |
415 |
end if |
416 |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
417 |
allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
418 |
if (alloc_stat /= 0) then |
419 |
status = -1 |
420 |
return |
421 |
end if |
422 |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
423 |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
424 |
if (alloc_stat /= 0) then |
425 |
status = -1 |
426 |
return |
427 |
end if |
428 |
|
429 |
#endif |
430 |
|
431 |
end subroutine allocateEAM |
432 |
|
433 |
!! C sets rcut to be the largest cutoff of any atype |
434 |
!! present in this simulation. Doesn't include all atypes |
435 |
!! sim knows about, just those in the simulation. |
436 |
subroutine setCutoffEAM(rcut, status) |
437 |
real(kind=dp) :: rcut |
438 |
integer :: status |
439 |
status = 0 |
440 |
|
441 |
EAM_rcut = rcut |
442 |
|
443 |
end subroutine setCutoffEAM |
444 |
|
445 |
|
446 |
|
447 |
subroutine clean_EAM() |
448 |
|
449 |
! clean non-IS_MPI first |
450 |
frho = 0.0_dp |
451 |
rho = 0.0_dp |
452 |
dfrhodrho = 0.0_dp |
453 |
! clean MPI if needed |
454 |
#ifdef IS_MPI |
455 |
frho_row = 0.0_dp |
456 |
frho_col = 0.0_dp |
457 |
rho_row = 0.0_dp |
458 |
rho_col = 0.0_dp |
459 |
rho_tmp = 0.0_dp |
460 |
dfrhodrho_row = 0.0_dp |
461 |
dfrhodrho_col = 0.0_dp |
462 |
#endif |
463 |
end subroutine clean_EAM |
464 |
|
465 |
|
466 |
|
467 |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
468 |
integer, intent(in) :: eam_n_rho |
469 |
integer, intent(in) :: eam_n_r |
470 |
type (EAMType) :: thisEAMType |
471 |
integer, optional :: stat |
472 |
integer :: alloc_stat |
473 |
|
474 |
|
475 |
|
476 |
if (present(stat)) stat = 0 |
477 |
|
478 |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
479 |
if (alloc_stat /= 0 ) then |
480 |
if (present(stat)) stat = -1 |
481 |
return |
482 |
end if |
483 |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
484 |
if (alloc_stat /= 0 ) then |
485 |
if (present(stat)) stat = -1 |
486 |
return |
487 |
end if |
488 |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
489 |
if (alloc_stat /= 0 ) then |
490 |
if (present(stat)) stat = -1 |
491 |
return |
492 |
end if |
493 |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
494 |
if (alloc_stat /= 0 ) then |
495 |
if (present(stat)) stat = -1 |
496 |
return |
497 |
end if |
498 |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
499 |
if (alloc_stat /= 0 ) then |
500 |
if (present(stat)) stat = -1 |
501 |
return |
502 |
end if |
503 |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
504 |
if (alloc_stat /= 0 ) then |
505 |
if (present(stat)) stat = -1 |
506 |
return |
507 |
end if |
508 |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
509 |
if (alloc_stat /= 0 ) then |
510 |
if (present(stat)) stat = -1 |
511 |
return |
512 |
end if |
513 |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
514 |
if (alloc_stat /= 0 ) then |
515 |
if (present(stat)) stat = -1 |
516 |
return |
517 |
end if |
518 |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
519 |
if (alloc_stat /= 0 ) then |
520 |
if (present(stat)) stat = -1 |
521 |
return |
522 |
end if |
523 |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
524 |
if (alloc_stat /= 0 ) then |
525 |
if (present(stat)) stat = -1 |
526 |
return |
527 |
end if |
528 |
|
529 |
|
530 |
end subroutine allocate_EAMType |
531 |
|
532 |
|
533 |
subroutine deallocate_EAMType(thisEAMType) |
534 |
type (EAMtype), pointer :: thisEAMType |
535 |
|
536 |
! free Arrays in reverse order of allocation... |
537 |
if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp) |
538 |
if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp) |
539 |
if(associated(thisEAMType%eam_Z_r_pp)) deallocate(thisEAMType%eam_Z_r_pp) |
540 |
if(associated(thisEAMType%eam_F_rho_pp)) deallocate(thisEAMType%eam_F_rho_pp) |
541 |
if(associated(thisEAMType%eam_phi_r)) deallocate(thisEAMType%eam_phi_r) |
542 |
if(associated(thisEAMType%eam_rho_r)) deallocate(thisEAMType%eam_rho_r) |
543 |
if(associated(thisEAMType%eam_Z_r)) deallocate(thisEAMType%eam_Z_r) |
544 |
if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho) |
545 |
if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals) |
546 |
if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals) |
547 |
|
548 |
end subroutine deallocate_EAMType |
549 |
|
550 |
!! Calculates rho_r |
551 |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
552 |
integer :: atom1,atom2 |
553 |
real(kind = dp), dimension(3) :: d |
554 |
real(kind = dp), intent(inout) :: r |
555 |
real(kind = dp), intent(inout) :: rijsq |
556 |
! value of electron density rho do to atom i at atom j |
557 |
real(kind = dp) :: rho_i_at_j |
558 |
! value of electron density rho do to atom j at atom i |
559 |
real(kind = dp) :: rho_j_at_i |
560 |
|
561 |
! we don't use the derivatives, dummy variables |
562 |
real( kind = dp) :: drho,d2rho |
563 |
integer :: eam_err |
564 |
|
565 |
integer :: atid1,atid2 ! Global atid |
566 |
integer :: myid_atom1 ! EAM atid |
567 |
integer :: myid_atom2 |
568 |
|
569 |
|
570 |
! check to see if we need to be cleaned at the start of a force loop |
571 |
|
572 |
|
573 |
|
574 |
|
575 |
#ifdef IS_MPI |
576 |
Atid1 = Atid_row(Atom1) |
577 |
Atid2 = Atid_col(Atom2) |
578 |
#else |
579 |
Atid1 = Atid(Atom1) |
580 |
Atid2 = Atid(Atom2) |
581 |
#endif |
582 |
|
583 |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
584 |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
585 |
|
586 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
587 |
|
588 |
|
589 |
|
590 |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
591 |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
592 |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
593 |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
594 |
r, rho_i_at_j,drho,d2rho) |
595 |
|
596 |
|
597 |
|
598 |
#ifdef IS_MPI |
599 |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
600 |
#else |
601 |
rho(atom2) = rho(atom2) + rho_i_at_j |
602 |
#endif |
603 |
! write(*,*) atom1,atom2,r,rho_i_at_j |
604 |
endif |
605 |
|
606 |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
607 |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
608 |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
609 |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
610 |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
611 |
r, rho_j_at_i,drho,d2rho) |
612 |
|
613 |
|
614 |
|
615 |
|
616 |
#ifdef IS_MPI |
617 |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
618 |
#else |
619 |
rho(atom1) = rho(atom1) + rho_j_at_i |
620 |
#endif |
621 |
endif |
622 |
|
623 |
|
624 |
|
625 |
|
626 |
|
627 |
|
628 |
end subroutine calc_eam_prepair_rho |
629 |
|
630 |
|
631 |
|
632 |
|
633 |
!! Calculate the functional F(rho) for all local atoms |
634 |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
635 |
integer :: nlocal |
636 |
real(kind=dp) :: pot |
637 |
integer :: i,j |
638 |
integer :: atom |
639 |
real(kind=dp) :: U,U1,U2 |
640 |
integer :: atype1 |
641 |
integer :: me,atid1 |
642 |
integer :: n_rho_points |
643 |
|
644 |
|
645 |
cleanme = .true. |
646 |
!! Scatter the electron density from pre-pair calculation back to local atoms |
647 |
#ifdef IS_MPI |
648 |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
649 |
if (eam_err /= 0 ) then |
650 |
write(errMsg,*) " Error scattering rho_row into rho" |
651 |
call handleError(RoutineName,errMesg) |
652 |
endif |
653 |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
654 |
if (eam_err /= 0 ) then |
655 |
write(errMsg,*) " Error scattering rho_col into rho" |
656 |
call handleError(RoutineName,errMesg) |
657 |
endif |
658 |
|
659 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
660 |
#endif |
661 |
|
662 |
|
663 |
|
664 |
!! Calculate F(rho) and derivative |
665 |
do atom = 1, nlocal |
666 |
atid1 = atid(atom) |
667 |
me = eamList%atidToEAMtype(atid1) |
668 |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
669 |
! Check to see that the density is not greater than the larges rho we have calculated |
670 |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
671 |
call eam_splint(n_rho_points, & |
672 |
EAMList%EAMParams(me)%eam_rhovals, & |
673 |
EAMList%EAMParams(me)%eam_f_rho, & |
674 |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
675 |
rho(atom), & ! Actual Rho |
676 |
u, u1, u2) |
677 |
else |
678 |
! Calculate F(rho with the largest available rho value |
679 |
call eam_splint(n_rho_points, & |
680 |
EAMList%EAMParams(me)%eam_rhovals, & |
681 |
EAMList%EAMParams(me)%eam_f_rho, & |
682 |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
683 |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
684 |
u,u1,u2) |
685 |
end if |
686 |
|
687 |
|
688 |
frho(atom) = u |
689 |
dfrhodrho(atom) = u1 |
690 |
d2frhodrhodrho(atom) = u2 |
691 |
pot = pot + u |
692 |
|
693 |
enddo |
694 |
|
695 |
|
696 |
|
697 |
#ifdef IS_MPI |
698 |
!! communicate f(rho) and derivatives back into row and column arrays |
699 |
call gather(frho,frho_row,plan_atom_row, eam_err) |
700 |
if (eam_err /= 0) then |
701 |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
702 |
endif |
703 |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
704 |
if (eam_err /= 0) then |
705 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
706 |
endif |
707 |
call gather(frho,frho_col,plan_atom_col, eam_err) |
708 |
if (eam_err /= 0) then |
709 |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
710 |
endif |
711 |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
712 |
if (eam_err /= 0) then |
713 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
714 |
endif |
715 |
|
716 |
|
717 |
|
718 |
|
719 |
|
720 |
if (nmflag) then |
721 |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
722 |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
723 |
endif |
724 |
#endif |
725 |
|
726 |
|
727 |
end subroutine calc_eam_preforce_Frho |
728 |
|
729 |
|
730 |
|
731 |
|
732 |
!! Does EAM pairwise Force calculation. |
733 |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
734 |
pot, f, do_pot) |
735 |
!Arguments |
736 |
integer, intent(in) :: atom1, atom2 |
737 |
real( kind = dp ), intent(in) :: rij, r2 |
738 |
real( kind = dp ) :: pot, sw, vpair |
739 |
real( kind = dp ), dimension(3,nLocal) :: f |
740 |
real( kind = dp ), intent(in), dimension(3) :: d |
741 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
742 |
|
743 |
logical, intent(in) :: do_pot |
744 |
|
745 |
real( kind = dp ) :: drdx,drdy,drdz |
746 |
real( kind = dp ) :: d2 |
747 |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
748 |
real( kind = dp ) :: rha,drha,d2rha, dpha |
749 |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
750 |
real( kind = dp ) :: dudr |
751 |
real( kind = dp ) :: rci,rcj |
752 |
real( kind = dp ) :: drhoidr,drhojdr |
753 |
real( kind = dp ) :: d2rhoidrdr |
754 |
real( kind = dp ) :: d2rhojdrdr |
755 |
real( kind = dp ) :: Fx,Fy,Fz |
756 |
real( kind = dp ) :: r,d2pha,phb,d2phb |
757 |
|
758 |
integer :: id1,id2 |
759 |
integer :: mytype_atom1 |
760 |
integer :: mytype_atom2 |
761 |
integer :: atid1,atid2 |
762 |
!Local Variables |
763 |
|
764 |
! write(*,*) "Frho: ", Frho(atom1) |
765 |
|
766 |
phab = 0.0E0_DP |
767 |
dvpdr = 0.0E0_DP |
768 |
d2vpdrdr = 0.0E0_DP |
769 |
|
770 |
if (rij .lt. EAM_rcut) then |
771 |
|
772 |
#ifdef IS_MPI |
773 |
atid1 = atid_row(atom1) |
774 |
atid2 = atid_col(atom2) |
775 |
#else |
776 |
atid1 = atid(atom1) |
777 |
atid2 = atid(atom2) |
778 |
#endif |
779 |
|
780 |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
781 |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
782 |
|
783 |
|
784 |
! get cutoff for atom 1 |
785 |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
786 |
! get type specific cutoff for atom 2 |
787 |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
788 |
|
789 |
drdx = d(1)/rij |
790 |
drdy = d(2)/rij |
791 |
drdz = d(3)/rij |
792 |
|
793 |
if (rij.lt.rci) then |
794 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
795 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
796 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
797 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
798 |
rij, rha,drha,d2rha) |
799 |
!! Calculate Phi(r) for atom1. |
800 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
801 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
802 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
803 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
804 |
rij, pha,dpha,d2pha) |
805 |
endif |
806 |
|
807 |
if (rij.lt.rcj) then |
808 |
! Calculate rho,drho and d2rho for atom1 |
809 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
810 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
811 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
812 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
813 |
rij, rhb,drhb,d2rhb) |
814 |
|
815 |
!! Calculate Phi(r) for atom2. |
816 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
817 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
818 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
819 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
820 |
rij, phb,dphb,d2phb) |
821 |
endif |
822 |
|
823 |
if (rij.lt.rci) then |
824 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
825 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
826 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
827 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
828 |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
829 |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
830 |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
831 |
endif |
832 |
|
833 |
if (rij.lt.rcj) then |
834 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
835 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
836 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
837 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
838 |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
839 |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
840 |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
841 |
endif |
842 |
|
843 |
drhoidr = drha |
844 |
drhojdr = drhb |
845 |
|
846 |
d2rhoidrdr = d2rha |
847 |
d2rhojdrdr = d2rhb |
848 |
|
849 |
|
850 |
#ifdef IS_MPI |
851 |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
852 |
+ dvpdr |
853 |
|
854 |
#else |
855 |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
856 |
+ dvpdr |
857 |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
858 |
#endif |
859 |
|
860 |
fx = dudr * drdx |
861 |
fy = dudr * drdy |
862 |
fz = dudr * drdz |
863 |
|
864 |
|
865 |
#ifdef IS_MPI |
866 |
if (do_pot) then |
867 |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
868 |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
869 |
end if |
870 |
|
871 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
872 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
873 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
874 |
|
875 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
876 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
877 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
878 |
#else |
879 |
|
880 |
if(do_pot) then |
881 |
pot = pot + phab |
882 |
end if |
883 |
|
884 |
f(1,atom1) = f(1,atom1) + fx |
885 |
f(2,atom1) = f(2,atom1) + fy |
886 |
f(3,atom1) = f(3,atom1) + fz |
887 |
|
888 |
f(1,atom2) = f(1,atom2) - fx |
889 |
f(2,atom2) = f(2,atom2) - fy |
890 |
f(3,atom2) = f(3,atom2) - fz |
891 |
#endif |
892 |
|
893 |
vpair = vpair + phab |
894 |
#ifdef IS_MPI |
895 |
id1 = AtomRowToGlobal(atom1) |
896 |
id2 = AtomColToGlobal(atom2) |
897 |
#else |
898 |
id1 = atom1 |
899 |
id2 = atom2 |
900 |
#endif |
901 |
|
902 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
903 |
|
904 |
fpair(1) = fpair(1) + fx |
905 |
fpair(2) = fpair(2) + fy |
906 |
fpair(3) = fpair(3) + fz |
907 |
|
908 |
endif |
909 |
|
910 |
if (nmflag) then |
911 |
|
912 |
drhoidr = drha |
913 |
drhojdr = drhb |
914 |
d2rhoidrdr = d2rha |
915 |
d2rhojdrdr = d2rhb |
916 |
|
917 |
#ifdef IS_MPI |
918 |
d2 = d2vpdrdr + & |
919 |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
920 |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
921 |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
922 |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
923 |
|
924 |
#else |
925 |
|
926 |
d2 = d2vpdrdr + & |
927 |
d2rhoidrdr*dfrhodrho(atom2) + & |
928 |
d2rhojdrdr*dfrhodrho(atom1) + & |
929 |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
930 |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
931 |
#endif |
932 |
end if |
933 |
|
934 |
endif |
935 |
end subroutine do_eam_pair |
936 |
|
937 |
|
938 |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
939 |
|
940 |
integer :: atype, nx, j |
941 |
real( kind = DP ), dimension(:) :: xa |
942 |
real( kind = DP ), dimension(:) :: ya |
943 |
real( kind = DP ), dimension(:) :: yppa |
944 |
real( kind = DP ) :: x, y |
945 |
real( kind = DP ) :: dy, d2y |
946 |
real( kind = DP ) :: del, h, a, b, c, d |
947 |
integer :: pp_arraySize |
948 |
|
949 |
|
950 |
! this spline code assumes that the x points are equally spaced |
951 |
! do not attempt to use this code if they are not. |
952 |
|
953 |
|
954 |
! find the closest point with a value below our own: |
955 |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
956 |
|
957 |
! check to make sure we're inside the spline range: |
958 |
if ((j.gt.nx).or.(j.lt.1)) then |
959 |
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
960 |
call handleError(routineName,errMSG) |
961 |
endif |
962 |
! check to make sure we haven't screwed up the calculation of j: |
963 |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
964 |
if (j.ne.nx) then |
965 |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
966 |
call handleError(routineName,errMSG) |
967 |
endif |
968 |
endif |
969 |
|
970 |
del = xa(j+1) - x |
971 |
h = xa(j+1) - xa(j) |
972 |
|
973 |
a = del / h |
974 |
b = 1.0E0_DP - a |
975 |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
976 |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
977 |
|
978 |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
979 |
|
980 |
dy = (ya(j+1)-ya(j))/h & |
981 |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
982 |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
983 |
|
984 |
|
985 |
d2y = a*yppa(j) + b*yppa(j+1) |
986 |
|
987 |
|
988 |
end subroutine eam_splint |
989 |
|
990 |
|
991 |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
992 |
|
993 |
|
994 |
! yp1 and ypn are the first derivatives of y at the two endpoints |
995 |
! if boundary is 'L' the lower derivative is used |
996 |
! if boundary is 'U' the upper derivative is used |
997 |
! if boundary is 'B' then both derivatives are used |
998 |
! if boundary is anything else, then both derivatives are assumed to be 0 |
999 |
|
1000 |
integer :: nx, i, k, max_array_size |
1001 |
|
1002 |
real( kind = DP ), dimension(:) :: xa |
1003 |
real( kind = DP ), dimension(:) :: ya |
1004 |
real( kind = DP ), dimension(:) :: yppa |
1005 |
real( kind = DP ), dimension(size(xa)) :: u |
1006 |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
1007 |
character(len=*) :: boundary |
1008 |
|
1009 |
! make sure the sizes match |
1010 |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
1011 |
call handleWarning("EAM_SPLINE","Array size mismatch") |
1012 |
end if |
1013 |
|
1014 |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
1015 |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
1016 |
yppa(1) = -0.5E0_DP |
1017 |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
1018 |
ya(1))/(xa(2)-xa(1))-yp1) |
1019 |
else |
1020 |
yppa(1) = 0.0E0_DP |
1021 |
u(1) = 0.0E0_DP |
1022 |
endif |
1023 |
|
1024 |
do i = 2, nx - 1 |
1025 |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
1026 |
p = sig * yppa(i-1) + 2.0E0_DP |
1027 |
yppa(i) = (sig - 1.0E0_DP) / p |
1028 |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
1029 |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
1030 |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
1031 |
enddo |
1032 |
|
1033 |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
1034 |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
1035 |
qn = 0.5E0_DP |
1036 |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
1037 |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
1038 |
else |
1039 |
qn = 0.0E0_DP |
1040 |
un = 0.0E0_DP |
1041 |
endif |
1042 |
|
1043 |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
1044 |
|
1045 |
do k = nx-1, 1, -1 |
1046 |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
1047 |
enddo |
1048 |
|
1049 |
end subroutine eam_spline |
1050 |
|
1051 |
end module eam |