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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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use vector_class |
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use interpolation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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INTEGER, PARAMETER :: DP = selected_real_kind(15) |
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|
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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 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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type(cubicSpline) :: rho |
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type(cubicSpline) :: Z |
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type(cubicSpline) :: F |
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type(cubicSpline) :: phi |
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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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!! 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 :: 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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|
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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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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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eam_ident,status) |
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eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, 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 :: eam_ident |
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real (kind = dp ), dimension(eam_nr) :: eam_Z_r, rvals |
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real (kind = dp ), dimension(eam_nr) :: eam_rho_r, eam_phi_r |
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real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals |
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integer :: c_ident |
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integer :: status |
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|
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integer :: nAtypes |
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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 :: current, j |
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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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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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|
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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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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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EAMList%atidToEAMType(myATID) = current |
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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_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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! Build array of r values |
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do j = 1, eam_nr |
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rvals(j) = real(j-1,kind=dp) * eam_dr |
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end do |
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|
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! Build array of rho values |
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do j = 1, eam_nrho |
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rhovals(j) = real(j-1,kind=dp) * eam_drho |
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end do |
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|
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! convert from eV to kcal / mol: |
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do j = 1, eam_nrho |
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eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP |
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end do |
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|
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! precompute the pair potential and get it into kcal / mol: |
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eam_phi_r(1) = 0.0E0_DP |
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do j = 2, eam_nr |
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eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j) |
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enddo |
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|
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call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.) |
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call newSpline(EAMList%EAMParams(current)%Z, rvals, eam_Z_r, .true.) |
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call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.) |
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call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.) |
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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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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 |
215 |
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real(kind=dp) :: cutValue |
216 |
+ |
|
217 |
+ |
eamID = EAMList%atidToEAMType(atomID) |
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cutValue = EAMList%EAMParams(eamID)%eam_rcut |
219 |
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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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+ |
#ifdef IS_MPI |
226 |
+ |
integer :: nAtomsInRow |
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integer :: nAtomsInCol |
228 |
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#endif |
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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 |
175 |
– |
|
176 |
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|
177 |
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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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|
181 |
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do j = 1,EAMList%EAMParams(i)%eam_nr |
182 |
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EAMList%EAMParams(i)%eam_rvals(j) = & |
183 |
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real(j-1,kind=dp)* & |
184 |
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EAMList%EAMParams(i)%eam_dr |
185 |
– |
end do |
186 |
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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)* & |
190 |
– |
EAMList%EAMParams(i)%eam_drho |
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– |
end do |
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! convert from eV to kcal / mol: |
193 |
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EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
194 |
– |
|
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! precompute the pair potential and get it into kcal / mol: |
196 |
– |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
197 |
– |
do j = 2, EAMList%EAMParams(i)%eam_nr |
198 |
– |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
199 |
– |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
200 |
– |
enddo |
201 |
– |
end do |
202 |
– |
|
203 |
– |
|
204 |
– |
do i = 1, EAMList%currentAddition |
205 |
– |
number_r = EAMList%EAMParams(i)%eam_nr |
206 |
– |
number_rho = EAMList%EAMParams(i)%eam_nrho |
207 |
– |
|
208 |
– |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
209 |
– |
EAMList%EAMParams(i)%eam_rho_r, & |
210 |
– |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
211 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
212 |
– |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
213 |
– |
EAMList%EAMParams(i)%eam_Z_r, & |
214 |
– |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
215 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
216 |
– |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
217 |
– |
EAMList%EAMParams(i)%eam_F_rho, & |
218 |
– |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
219 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
220 |
– |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
221 |
– |
EAMList%EAMParams(i)%eam_phi_r, & |
222 |
– |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
223 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
224 |
– |
enddo |
225 |
– |
|
226 |
– |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
227 |
– |
!! find the smallest rcut for any eam atype |
228 |
– |
! do i = 2, EAMList%currentAddition |
229 |
– |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
230 |
– |
! end do |
231 |
– |
|
232 |
– |
! EAM_rcut = current_rcut_max |
233 |
– |
! EAM_rcut_orig = current_rcut_max |
234 |
– |
! do i = 1, EAMList%currentAddition |
235 |
– |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
236 |
– |
! end do |
237 |
– |
!! Allocate arrays for force calculation |
238 |
– |
|
239 |
– |
call allocateEAM(alloc_stat) |
240 |
– |
if (alloc_stat /= 0 ) then |
241 |
– |
write(*,*) "allocateEAM failed" |
242 |
– |
status = -1 |
243 |
– |
return |
244 |
– |
endif |
238 |
|
|
239 |
< |
end subroutine init_EAM_FF |
240 |
< |
|
248 |
< |
!! routine checks to see if array is allocated, deallocates array if allocated |
249 |
< |
!! and then creates the array to the required size |
250 |
< |
subroutine allocateEAM(status) |
251 |
< |
integer, intent(out) :: status |
252 |
< |
|
239 |
> |
!! Allocate arrays for force calculation |
240 |
> |
|
241 |
|
#ifdef IS_MPI |
254 |
– |
integer :: nAtomsInRow |
255 |
– |
integer :: nAtomsInCol |
256 |
– |
#endif |
257 |
– |
integer :: alloc_stat |
258 |
– |
|
259 |
– |
|
260 |
– |
status = 0 |
261 |
– |
#ifdef IS_MPI |
242 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
243 |
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
244 |
|
#endif |
249 |
|
status = -1 |
250 |
|
return |
251 |
|
end if |
252 |
+ |
|
253 |
|
if (allocated(rho)) deallocate(rho) |
254 |
|
allocate(rho(nlocal),stat=alloc_stat) |
255 |
|
if (alloc_stat /= 0) then |
264 |
|
return |
265 |
|
end if |
266 |
|
|
286 |
– |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
287 |
– |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
288 |
– |
if (alloc_stat /= 0) then |
289 |
– |
status = -1 |
290 |
– |
return |
291 |
– |
end if |
292 |
– |
|
267 |
|
#ifdef IS_MPI |
268 |
|
|
269 |
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
273 |
|
return |
274 |
|
end if |
275 |
|
|
302 |
– |
|
276 |
|
if (allocated(frho_row)) deallocate(frho_row) |
277 |
|
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
278 |
|
if (alloc_stat /= 0) then |
291 |
|
status = -1 |
292 |
|
return |
293 |
|
end if |
321 |
– |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
322 |
– |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
323 |
– |
if (alloc_stat /= 0) then |
324 |
– |
status = -1 |
325 |
– |
return |
326 |
– |
end if |
294 |
|
|
295 |
+ |
! Now do column arrays |
296 |
|
|
329 |
– |
! Now do column arrays |
330 |
– |
|
297 |
|
if (allocated(frho_col)) deallocate(frho_col) |
298 |
|
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
299 |
|
if (alloc_stat /= 0) then |
312 |
|
status = -1 |
313 |
|
return |
314 |
|
end if |
315 |
< |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
350 |
< |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
351 |
< |
if (alloc_stat /= 0) then |
352 |
< |
status = -1 |
353 |
< |
return |
354 |
< |
end if |
355 |
< |
|
315 |
> |
|
316 |
|
#endif |
317 |
|
|
318 |
< |
end subroutine allocateEAM |
318 |
> |
end subroutine init_EAM_FF |
319 |
|
|
320 |
< |
!! C sets rcut to be the largest cutoff of any atype |
361 |
< |
!! present in this simulation. Doesn't include all atypes |
362 |
< |
!! sim knows about, just those in the simulation. |
363 |
< |
subroutine setCutoffEAM(rcut, status) |
320 |
> |
subroutine setCutoffEAM(rcut) |
321 |
|
real(kind=dp) :: rcut |
365 |
– |
integer :: status |
366 |
– |
status = 0 |
367 |
– |
|
322 |
|
EAM_rcut = rcut |
369 |
– |
|
323 |
|
end subroutine setCutoffEAM |
324 |
|
|
372 |
– |
|
373 |
– |
|
325 |
|
subroutine clean_EAM() |
326 |
< |
|
327 |
< |
! clean non-IS_MPI first |
326 |
> |
|
327 |
> |
! clean non-IS_MPI first |
328 |
|
frho = 0.0_dp |
329 |
|
rho = 0.0_dp |
330 |
|
dfrhodrho = 0.0_dp |
331 |
< |
! clean MPI if needed |
331 |
> |
! clean MPI if needed |
332 |
|
#ifdef IS_MPI |
333 |
|
frho_row = 0.0_dp |
334 |
|
frho_col = 0.0_dp |
340 |
|
#endif |
341 |
|
end subroutine clean_EAM |
342 |
|
|
392 |
– |
|
393 |
– |
|
394 |
– |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
395 |
– |
integer, intent(in) :: eam_n_rho |
396 |
– |
integer, intent(in) :: eam_n_r |
397 |
– |
type (EAMType) :: thisEAMType |
398 |
– |
integer, optional :: stat |
399 |
– |
integer :: alloc_stat |
400 |
– |
|
401 |
– |
|
402 |
– |
|
403 |
– |
if (present(stat)) stat = 0 |
404 |
– |
|
405 |
– |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
406 |
– |
if (alloc_stat /= 0 ) then |
407 |
– |
if (present(stat)) stat = -1 |
408 |
– |
return |
409 |
– |
end if |
410 |
– |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
411 |
– |
if (alloc_stat /= 0 ) then |
412 |
– |
if (present(stat)) stat = -1 |
413 |
– |
return |
414 |
– |
end if |
415 |
– |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
416 |
– |
if (alloc_stat /= 0 ) then |
417 |
– |
if (present(stat)) stat = -1 |
418 |
– |
return |
419 |
– |
end if |
420 |
– |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
421 |
– |
if (alloc_stat /= 0 ) then |
422 |
– |
if (present(stat)) stat = -1 |
423 |
– |
return |
424 |
– |
end if |
425 |
– |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
426 |
– |
if (alloc_stat /= 0 ) then |
427 |
– |
if (present(stat)) stat = -1 |
428 |
– |
return |
429 |
– |
end if |
430 |
– |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
431 |
– |
if (alloc_stat /= 0 ) then |
432 |
– |
if (present(stat)) stat = -1 |
433 |
– |
return |
434 |
– |
end if |
435 |
– |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
436 |
– |
if (alloc_stat /= 0 ) then |
437 |
– |
if (present(stat)) stat = -1 |
438 |
– |
return |
439 |
– |
end if |
440 |
– |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
441 |
– |
if (alloc_stat /= 0 ) then |
442 |
– |
if (present(stat)) stat = -1 |
443 |
– |
return |
444 |
– |
end if |
445 |
– |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
446 |
– |
if (alloc_stat /= 0 ) then |
447 |
– |
if (present(stat)) stat = -1 |
448 |
– |
return |
449 |
– |
end if |
450 |
– |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
451 |
– |
if (alloc_stat /= 0 ) then |
452 |
– |
if (present(stat)) stat = -1 |
453 |
– |
return |
454 |
– |
end if |
455 |
– |
|
456 |
– |
|
457 |
– |
end subroutine allocate_EAMType |
458 |
– |
|
459 |
– |
|
343 |
|
subroutine deallocate_EAMType(thisEAMType) |
344 |
|
type (EAMtype), pointer :: thisEAMType |
345 |
|
|
346 |
< |
! free Arrays in reverse order of allocation... |
347 |
< |
deallocate(thisEAMType%eam_phi_r_pp) |
348 |
< |
deallocate(thisEAMType%eam_rho_r_pp) |
349 |
< |
deallocate(thisEAMType%eam_Z_r_pp) |
350 |
< |
deallocate(thisEAMType%eam_F_rho_pp) |
468 |
< |
deallocate(thisEAMType%eam_phi_r) |
469 |
< |
deallocate(thisEAMType%eam_rho_r) |
470 |
< |
deallocate(thisEAMType%eam_Z_r) |
471 |
< |
deallocate(thisEAMType%eam_F_rho) |
472 |
< |
deallocate(thisEAMType%eam_rhovals) |
473 |
< |
deallocate(thisEAMType%eam_rvals) |
474 |
< |
|
346 |
> |
call deleteSpline(thisEAMType%F) |
347 |
> |
call deleteSpline(thisEAMType%rho) |
348 |
> |
call deleteSpline(thisEAMType%phi) |
349 |
> |
call deleteSpline(thisEAMType%Z) |
350 |
> |
|
351 |
|
end subroutine deallocate_EAMType |
352 |
|
|
353 |
< |
!! Calculates rho_r |
353 |
> |
!! Calculates rho_r |
354 |
|
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
355 |
< |
integer :: atom1,atom2 |
355 |
> |
integer :: atom1, atom2 |
356 |
|
real(kind = dp), dimension(3) :: d |
357 |
|
real(kind = dp), intent(inout) :: r |
358 |
|
real(kind = dp), intent(inout) :: rijsq |
360 |
|
real(kind = dp) :: rho_i_at_j |
361 |
|
! value of electron density rho do to atom j at atom i |
362 |
|
real(kind = dp) :: rho_j_at_i |
487 |
– |
|
488 |
– |
! we don't use the derivatives, dummy variables |
489 |
– |
real( kind = dp) :: drho,d2rho |
363 |
|
integer :: eam_err |
364 |
< |
|
365 |
< |
integer :: myid_atom1 |
366 |
< |
integer :: myid_atom2 |
364 |
> |
|
365 |
> |
integer :: atid1, atid2 ! Global atid |
366 |
> |
integer :: myid_atom1 ! EAM atid |
367 |
> |
integer :: myid_atom2 |
368 |
|
|
369 |
< |
! check to see if we need to be cleaned at the start of a force loop |
496 |
< |
|
369 |
> |
! check to see if we need to be cleaned at the start of a force loop |
370 |
|
|
498 |
– |
|
499 |
– |
|
371 |
|
#ifdef IS_MPI |
372 |
< |
myid_atom1 = atid_Row(atom1) |
373 |
< |
myid_atom2 = atid_Col(atom2) |
372 |
> |
Atid1 = Atid_row(Atom1) |
373 |
> |
Atid2 = Atid_col(Atom2) |
374 |
|
#else |
375 |
< |
myid_atom1 = atid(atom1) |
376 |
< |
myid_atom2 = atid(atom2) |
375 |
> |
Atid1 = Atid(Atom1) |
376 |
> |
Atid2 = Atid(Atom2) |
377 |
|
#endif |
378 |
|
|
379 |
+ |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
380 |
+ |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
381 |
+ |
|
382 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
383 |
|
|
384 |
< |
|
385 |
< |
|
512 |
< |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
513 |
< |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
514 |
< |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
515 |
< |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
516 |
< |
r, rho_i_at_j,drho,d2rho) |
517 |
< |
|
384 |
> |
call lookupUniformSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
385 |
> |
rho_i_at_j) |
386 |
|
|
519 |
– |
|
387 |
|
#ifdef IS_MPI |
388 |
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
389 |
|
#else |
390 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
391 |
|
#endif |
392 |
< |
! write(*,*) atom1,atom2,r,rho_i_at_j |
526 |
< |
endif |
392 |
> |
endif |
393 |
|
|
394 |
< |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
529 |
< |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
530 |
< |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
531 |
< |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
532 |
< |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
533 |
< |
r, rho_j_at_i,drho,d2rho) |
394 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
395 |
|
|
396 |
< |
|
397 |
< |
|
398 |
< |
|
396 |
> |
call lookupUniformSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
397 |
> |
rho_j_at_i) |
398 |
> |
|
399 |
|
#ifdef IS_MPI |
400 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
400 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
401 |
|
#else |
402 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
402 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
403 |
|
#endif |
404 |
< |
endif |
544 |
< |
|
545 |
< |
|
546 |
< |
|
547 |
< |
|
548 |
< |
|
549 |
< |
|
404 |
> |
endif |
405 |
|
end subroutine calc_eam_prepair_rho |
406 |
|
|
407 |
|
|
553 |
– |
|
554 |
– |
|
408 |
|
!! Calculate the functional F(rho) for all local atoms |
409 |
< |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
409 |
> |
subroutine calc_eam_preforce_Frho(nlocal, pot) |
410 |
|
integer :: nlocal |
411 |
|
real(kind=dp) :: pot |
412 |
< |
integer :: i,j |
412 |
> |
integer :: i, j |
413 |
|
integer :: atom |
414 |
< |
real(kind=dp) :: U,U1,U2 |
414 |
> |
real(kind=dp) :: U,U1 |
415 |
|
integer :: atype1 |
416 |
< |
integer :: me |
564 |
< |
integer :: n_rho_points |
416 |
> |
integer :: me, atid1 |
417 |
|
|
566 |
– |
|
418 |
|
cleanme = .true. |
419 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
419 |
> |
!! Scatter the electron density from pre-pair calculation back to |
420 |
> |
!! local atoms |
421 |
|
#ifdef IS_MPI |
422 |
|
call scatter(rho_row,rho,plan_atom_row,eam_err) |
423 |
|
if (eam_err /= 0 ) then |
424 |
< |
write(errMsg,*) " Error scattering rho_row into rho" |
425 |
< |
call handleError(RoutineName,errMesg) |
426 |
< |
endif |
424 |
> |
write(errMsg,*) " Error scattering rho_row into rho" |
425 |
> |
call handleError(RoutineName,errMesg) |
426 |
> |
endif |
427 |
|
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
428 |
|
if (eam_err /= 0 ) then |
429 |
< |
write(errMsg,*) " Error scattering rho_col into rho" |
430 |
< |
call handleError(RoutineName,errMesg) |
431 |
< |
endif |
429 |
> |
write(errMsg,*) " Error scattering rho_col into rho" |
430 |
> |
call handleError(RoutineName,errMesg) |
431 |
> |
endif |
432 |
|
|
433 |
< |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
433 |
> |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
434 |
|
#endif |
435 |
|
|
436 |
< |
|
585 |
< |
|
586 |
< |
!! Calculate F(rho) and derivative |
436 |
> |
!! Calculate F(rho) and derivative |
437 |
|
do atom = 1, nlocal |
438 |
< |
me = atid(atom) |
439 |
< |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
590 |
< |
! Check to see that the density is not greater than the larges rho we have calculated |
591 |
< |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
592 |
< |
call eam_splint(n_rho_points, & |
593 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
594 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
595 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
596 |
< |
rho(atom), & ! Actual Rho |
597 |
< |
u, u1, u2) |
598 |
< |
else |
599 |
< |
! Calculate F(rho with the largest available rho value |
600 |
< |
call eam_splint(n_rho_points, & |
601 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
602 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
603 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
604 |
< |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
605 |
< |
u,u1,u2) |
606 |
< |
end if |
438 |
> |
atid1 = atid(atom) |
439 |
> |
me = eamList%atidToEAMtype(atid1) |
440 |
|
|
441 |
< |
|
441 |
> |
call lookupUniformSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
442 |
> |
u, u1) |
443 |
> |
|
444 |
|
frho(atom) = u |
445 |
|
dfrhodrho(atom) = u1 |
611 |
– |
d2frhodrhodrho(atom) = u2 |
446 |
|
pot = pot + u |
447 |
|
|
448 |
|
enddo |
449 |
|
|
616 |
– |
|
617 |
– |
|
450 |
|
#ifdef IS_MPI |
451 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
452 |
|
call gather(frho,frho_row,plan_atom_row, eam_err) |
465 |
|
if (eam_err /= 0) then |
466 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
467 |
|
endif |
636 |
– |
|
637 |
– |
|
638 |
– |
|
639 |
– |
|
640 |
– |
|
641 |
– |
if (nmflag) then |
642 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
643 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
644 |
– |
endif |
468 |
|
#endif |
469 |
|
|
647 |
– |
|
648 |
– |
end subroutine calc_eam_preforce_Frho |
470 |
|
|
471 |
< |
|
472 |
< |
|
652 |
< |
|
471 |
> |
end subroutine calc_eam_preforce_Frho |
472 |
> |
|
473 |
|
!! Does EAM pairwise Force calculation. |
474 |
|
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
475 |
|
pot, f, do_pot) |
482 |
|
real( kind = dp ), intent(inout), dimension(3) :: fpair |
483 |
|
|
484 |
|
logical, intent(in) :: do_pot |
485 |
< |
|
486 |
< |
real( kind = dp ) :: drdx,drdy,drdz |
487 |
< |
real( kind = dp ) :: d2 |
488 |
< |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
489 |
< |
real( kind = dp ) :: rha,drha,d2rha, dpha |
670 |
< |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
485 |
> |
|
486 |
> |
real( kind = dp ) :: drdx, drdy, drdz |
487 |
> |
real( kind = dp ) :: phab, pha, dvpdr |
488 |
> |
real( kind = dp ) :: rha, drha, dpha |
489 |
> |
real( kind = dp ) :: rhb, drhb, dphb |
490 |
|
real( kind = dp ) :: dudr |
491 |
< |
real( kind = dp ) :: rci,rcj |
492 |
< |
real( kind = dp ) :: drhoidr,drhojdr |
493 |
< |
real( kind = dp ) :: d2rhoidrdr |
494 |
< |
real( kind = dp ) :: d2rhojdrdr |
676 |
< |
real( kind = dp ) :: Fx,Fy,Fz |
677 |
< |
real( kind = dp ) :: r,d2pha,phb,d2phb |
491 |
> |
real( kind = dp ) :: rci, rcj |
492 |
> |
real( kind = dp ) :: drhoidr, drhojdr |
493 |
> |
real( kind = dp ) :: Fx, Fy, Fz |
494 |
> |
real( kind = dp ) :: r, phb |
495 |
|
|
496 |
< |
integer :: id1,id2 |
496 |
> |
integer :: id1, id2 |
497 |
|
integer :: mytype_atom1 |
498 |
|
integer :: mytype_atom2 |
499 |
+ |
integer :: atid1, atid2 |
500 |
|
|
683 |
– |
!Local Variables |
684 |
– |
|
685 |
– |
! write(*,*) "Frho: ", Frho(atom1) |
686 |
– |
|
501 |
|
phab = 0.0E0_DP |
502 |
|
dvpdr = 0.0E0_DP |
689 |
– |
d2vpdrdr = 0.0E0_DP |
503 |
|
|
504 |
|
if (rij .lt. EAM_rcut) then |
505 |
|
|
506 |
|
#ifdef IS_MPI |
507 |
< |
mytype_atom1 = atid_row(atom1) |
508 |
< |
mytype_atom2 = atid_col(atom2) |
507 |
> |
atid1 = atid_row(atom1) |
508 |
> |
atid2 = atid_col(atom2) |
509 |
|
#else |
510 |
< |
mytype_atom1 = atid(atom1) |
511 |
< |
mytype_atom2 = atid(atom2) |
510 |
> |
atid1 = atid(atom1) |
511 |
> |
atid2 = atid(atom2) |
512 |
|
#endif |
513 |
+ |
|
514 |
+ |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
515 |
+ |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
516 |
+ |
|
517 |
+ |
|
518 |
|
! get cutoff for atom 1 |
519 |
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
520 |
|
! get type specific cutoff for atom 2 |
521 |
|
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
522 |
< |
|
522 |
> |
|
523 |
|
drdx = d(1)/rij |
524 |
|
drdy = d(2)/rij |
525 |
|
drdz = d(3)/rij |
526 |
< |
|
526 |
> |
|
527 |
|
if (rij.lt.rci) then |
528 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
529 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
530 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
531 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
532 |
< |
rij, rha,drha,d2rha) |
533 |
< |
!! Calculate Phi(r) for atom1. |
534 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
535 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
536 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
537 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
538 |
< |
rij, pha,dpha,d2pha) |
528 |
> |
|
529 |
> |
! Calculate rho and drho for atom1 |
530 |
> |
|
531 |
> |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
532 |
> |
rij, rha, drha) |
533 |
> |
|
534 |
> |
! Calculate Phi(r) for atom1. |
535 |
> |
|
536 |
> |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
537 |
> |
rij, pha, dpha) |
538 |
> |
|
539 |
|
endif |
540 |
|
|
541 |
|
if (rij.lt.rcj) then |
542 |
< |
! Calculate rho,drho and d2rho for atom1 |
543 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
544 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
545 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
546 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
547 |
< |
rij, rhb,drhb,d2rhb) |
548 |
< |
|
549 |
< |
!! Calculate Phi(r) for atom2. |
550 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
551 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
552 |
< |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
735 |
< |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
736 |
< |
rij, phb,dphb,d2phb) |
542 |
> |
|
543 |
> |
! Calculate rho and drho for atom2 |
544 |
> |
|
545 |
> |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
546 |
> |
rij, rhb, drhb) |
547 |
> |
|
548 |
> |
! Calculate Phi(r) for atom2. |
549 |
> |
|
550 |
> |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
551 |
> |
rij, phb, dphb) |
552 |
> |
|
553 |
|
endif |
554 |
|
|
555 |
|
if (rij.lt.rci) then |
556 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
557 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
558 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
743 |
– |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
744 |
– |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
745 |
– |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
746 |
– |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
559 |
|
endif |
560 |
< |
|
560 |
> |
|
561 |
|
if (rij.lt.rcj) then |
562 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
563 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
564 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
753 |
– |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
754 |
– |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
755 |
– |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
756 |
– |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
565 |
|
endif |
566 |
< |
|
566 |
> |
|
567 |
|
drhoidr = drha |
568 |
|
drhojdr = drhb |
569 |
|
|
762 |
– |
d2rhoidrdr = d2rha |
763 |
– |
d2rhojdrdr = d2rhb |
764 |
– |
|
765 |
– |
|
570 |
|
#ifdef IS_MPI |
571 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
572 |
|
+ dvpdr |
574 |
|
#else |
575 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
576 |
|
+ dvpdr |
773 |
– |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
577 |
|
#endif |
578 |
|
|
579 |
|
fx = dudr * drdx |
583 |
|
|
584 |
|
#ifdef IS_MPI |
585 |
|
if (do_pot) then |
586 |
< |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
587 |
< |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
586 |
> |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
587 |
> |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
588 |
|
end if |
589 |
|
|
590 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
591 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
592 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
593 |
< |
|
593 |
> |
|
594 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
595 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
596 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
603 |
|
f(1,atom1) = f(1,atom1) + fx |
604 |
|
f(2,atom1) = f(2,atom1) + fy |
605 |
|
f(3,atom1) = f(3,atom1) + fz |
606 |
< |
|
606 |
> |
|
607 |
|
f(1,atom2) = f(1,atom2) - fx |
608 |
|
f(2,atom2) = f(2,atom2) - fy |
609 |
|
f(3,atom2) = f(3,atom2) - fz |
610 |
|
#endif |
611 |
< |
|
611 |
> |
|
612 |
|
vpair = vpair + phab |
613 |
+ |
|
614 |
|
#ifdef IS_MPI |
615 |
|
id1 = AtomRowToGlobal(atom1) |
616 |
|
id2 = AtomColToGlobal(atom2) |
618 |
|
id1 = atom1 |
619 |
|
id2 = atom2 |
620 |
|
#endif |
621 |
< |
|
621 |
> |
|
622 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
623 |
< |
|
623 |
> |
|
624 |
|
fpair(1) = fpair(1) + fx |
625 |
|
fpair(2) = fpair(2) + fy |
626 |
|
fpair(3) = fpair(3) + fz |
823 |
– |
|
824 |
– |
endif |
825 |
– |
|
826 |
– |
if (nmflag) then |
627 |
|
|
828 |
– |
drhoidr = drha |
829 |
– |
drhojdr = drhb |
830 |
– |
d2rhoidrdr = d2rha |
831 |
– |
d2rhojdrdr = d2rhb |
832 |
– |
|
833 |
– |
#ifdef IS_MPI |
834 |
– |
d2 = d2vpdrdr + & |
835 |
– |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
836 |
– |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
837 |
– |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
838 |
– |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
839 |
– |
|
840 |
– |
#else |
841 |
– |
|
842 |
– |
d2 = d2vpdrdr + & |
843 |
– |
d2rhoidrdr*dfrhodrho(atom2) + & |
844 |
– |
d2rhojdrdr*dfrhodrho(atom1) + & |
845 |
– |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
846 |
– |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
847 |
– |
#endif |
848 |
– |
end if |
849 |
– |
|
850 |
– |
endif |
851 |
– |
end subroutine do_eam_pair |
852 |
– |
|
853 |
– |
|
854 |
– |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
855 |
– |
|
856 |
– |
integer :: atype, nx, j |
857 |
– |
real( kind = DP ), dimension(:) :: xa |
858 |
– |
real( kind = DP ), dimension(:) :: ya |
859 |
– |
real( kind = DP ), dimension(:) :: yppa |
860 |
– |
real( kind = DP ) :: x, y |
861 |
– |
real( kind = DP ) :: dy, d2y |
862 |
– |
real( kind = DP ) :: del, h, a, b, c, d |
863 |
– |
integer :: pp_arraySize |
864 |
– |
|
865 |
– |
|
866 |
– |
! this spline code assumes that the x points are equally spaced |
867 |
– |
! do not attempt to use this code if they are not. |
868 |
– |
|
869 |
– |
|
870 |
– |
! find the closest point with a value below our own: |
871 |
– |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
872 |
– |
|
873 |
– |
! check to make sure we're inside the spline range: |
874 |
– |
if ((j.gt.nx).or.(j.lt.1)) then |
875 |
– |
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
876 |
– |
call handleError(routineName,errMSG) |
877 |
– |
endif |
878 |
– |
! check to make sure we haven't screwed up the calculation of j: |
879 |
– |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
880 |
– |
if (j.ne.nx) then |
881 |
– |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
882 |
– |
call handleError(routineName,errMSG) |
628 |
|
endif |
629 |
|
endif |
630 |
+ |
end subroutine do_eam_pair |
631 |
|
|
886 |
– |
del = xa(j+1) - x |
887 |
– |
h = xa(j+1) - xa(j) |
888 |
– |
|
889 |
– |
a = del / h |
890 |
– |
b = 1.0E0_DP - a |
891 |
– |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
892 |
– |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
893 |
– |
|
894 |
– |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
895 |
– |
|
896 |
– |
dy = (ya(j+1)-ya(j))/h & |
897 |
– |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
898 |
– |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
899 |
– |
|
900 |
– |
|
901 |
– |
d2y = a*yppa(j) + b*yppa(j+1) |
902 |
– |
|
903 |
– |
|
904 |
– |
end subroutine eam_splint |
905 |
– |
|
906 |
– |
|
907 |
– |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
908 |
– |
|
909 |
– |
|
910 |
– |
! yp1 and ypn are the first derivatives of y at the two endpoints |
911 |
– |
! if boundary is 'L' the lower derivative is used |
912 |
– |
! if boundary is 'U' the upper derivative is used |
913 |
– |
! if boundary is 'B' then both derivatives are used |
914 |
– |
! if boundary is anything else, then both derivatives are assumed to be 0 |
915 |
– |
|
916 |
– |
integer :: nx, i, k, max_array_size |
917 |
– |
|
918 |
– |
real( kind = DP ), dimension(:) :: xa |
919 |
– |
real( kind = DP ), dimension(:) :: ya |
920 |
– |
real( kind = DP ), dimension(:) :: yppa |
921 |
– |
real( kind = DP ), dimension(size(xa)) :: u |
922 |
– |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
923 |
– |
character(len=*) :: boundary |
924 |
– |
|
925 |
– |
! make sure the sizes match |
926 |
– |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
927 |
– |
call handleWarning("EAM_SPLINE","Array size mismatch") |
928 |
– |
end if |
929 |
– |
|
930 |
– |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
931 |
– |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
932 |
– |
yppa(1) = -0.5E0_DP |
933 |
– |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
934 |
– |
ya(1))/(xa(2)-xa(1))-yp1) |
935 |
– |
else |
936 |
– |
yppa(1) = 0.0E0_DP |
937 |
– |
u(1) = 0.0E0_DP |
938 |
– |
endif |
939 |
– |
|
940 |
– |
do i = 2, nx - 1 |
941 |
– |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
942 |
– |
p = sig * yppa(i-1) + 2.0E0_DP |
943 |
– |
yppa(i) = (sig - 1.0E0_DP) / p |
944 |
– |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
945 |
– |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
946 |
– |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
947 |
– |
enddo |
948 |
– |
|
949 |
– |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
950 |
– |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
951 |
– |
qn = 0.5E0_DP |
952 |
– |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
953 |
– |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
954 |
– |
else |
955 |
– |
qn = 0.0E0_DP |
956 |
– |
un = 0.0E0_DP |
957 |
– |
endif |
958 |
– |
|
959 |
– |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
960 |
– |
|
961 |
– |
do k = nx-1, 1, -1 |
962 |
– |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
963 |
– |
enddo |
964 |
– |
|
965 |
– |
end subroutine eam_spline |
966 |
– |
|
967 |
– |
|
968 |
– |
|
969 |
– |
|
632 |
|
end module eam |
971 |
– |
|
972 |
– |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
973 |
– |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
974 |
– |
eam_ident,status) |
975 |
– |
use definitions, ONLY : dp |
976 |
– |
use eam, ONLY : module_newEAMtype => newEAMtype |
977 |
– |
real (kind = dp ) :: lattice_constant |
978 |
– |
integer :: eam_nrho |
979 |
– |
real (kind = dp ) :: eam_drho |
980 |
– |
integer :: eam_nr |
981 |
– |
real (kind = dp ) :: eam_dr |
982 |
– |
real (kind = dp ) :: rcut |
983 |
– |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
984 |
– |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
985 |
– |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
986 |
– |
integer :: eam_ident |
987 |
– |
integer :: status |
988 |
– |
|
989 |
– |
|
990 |
– |
call module_newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
991 |
– |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
992 |
– |
eam_ident,status) |
993 |
– |
|
994 |
– |
end subroutine newEAMtype |