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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 definitions |
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use simulation |
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use force_globals |
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use status |
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use atype_module |
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use vector_class |
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use 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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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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|
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type, private :: EAMtype |
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integer :: eam_atype |
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real( kind = DP ) :: eam_lattice |
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real( kind = DP ) :: eam_rcut |
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integer :: eam_atype_map |
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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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!! 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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real( kind = dp), dimension(:), allocatable :: dfrhodrho |
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|
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!! Arrays for MPI storage |
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#ifdef IS_MPI |
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real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
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real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
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real( kind = dp),save, dimension(:), allocatable :: frho_row |
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real( kind = dp),save, dimension(:), allocatable :: frho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_row |
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real( kind = dp),save, dimension(:), allocatable :: rho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
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#endif |
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|
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type, private :: 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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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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public :: lookupEAMSpline |
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public :: lookupEAMSpline1d |
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|
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contains |
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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, 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, 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,nEAMTypes,myATID |
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integer :: maxVals |
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integer :: alloc_stat |
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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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!! 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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! 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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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_rcut = rcut |
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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 |
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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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#ifdef IS_MPI |
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integer :: nAtomsInRow |
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integer :: nAtomsInCol |
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#endif |
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integer :: alloc_stat |
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integer :: number_r, number_rho |
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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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!! Allocate arrays for force calculation |
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|
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#ifdef IS_MPI |
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nAtomsInRow = getNatomsInRow(plan_atom_row) |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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#endif |
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|
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if (allocated(frho)) deallocate(frho) |
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allocate(frho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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|
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if (allocated(rho)) deallocate(rho) |
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allocate(rho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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|
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if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
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allocate(dfrhodrho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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|
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#ifdef IS_MPI |
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|
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if (allocated(rho_tmp)) deallocate(rho_tmp) |
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allocate(rho_tmp(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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|
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if (allocated(frho_row)) deallocate(frho_row) |
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allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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if (allocated(rho_row)) deallocate(rho_row) |
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allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
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allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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|
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! Now do column arrays |
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|
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if (allocated(frho_col)) deallocate(frho_col) |
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allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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if (allocated(rho_col)) deallocate(rho_col) |
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allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
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allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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|
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#endif |
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|
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end subroutine init_EAM_FF |
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|
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subroutine setCutoffEAM(rcut) |
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real(kind=dp) :: rcut |
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EAM_rcut = rcut |
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end subroutine setCutoffEAM |
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|
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subroutine clean_EAM() |
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|
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! clean non-IS_MPI first |
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frho = 0.0_dp |
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rho = 0.0_dp |
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dfrhodrho = 0.0_dp |
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! clean MPI if needed |
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#ifdef IS_MPI |
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frho_row = 0.0_dp |
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frho_col = 0.0_dp |
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rho_row = 0.0_dp |
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rho_col = 0.0_dp |
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rho_tmp = 0.0_dp |
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dfrhodrho_row = 0.0_dp |
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dfrhodrho_col = 0.0_dp |
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#endif |
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end subroutine clean_EAM |
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|
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subroutine deallocate_EAMType(thisEAMType) |
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type (EAMtype), pointer :: thisEAMType |
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|
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call deleteSpline(thisEAMType%F) |
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call deleteSpline(thisEAMType%rho) |
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call deleteSpline(thisEAMType%phi) |
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call deleteSpline(thisEAMType%Z) |
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|
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end subroutine deallocate_EAMType |
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|
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!! Calculates rho_r |
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subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
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integer :: atom1, atom2 |
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real(kind = dp), dimension(3) :: d |
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real(kind = dp), intent(inout) :: r |
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real(kind = dp), intent(inout) :: rijsq |
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! value of electron density rho do to atom i at atom j |
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real(kind = dp) :: rho_i_at_j |
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! value of electron density rho do to atom j at atom i |
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real(kind = dp) :: rho_j_at_i |
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integer :: eam_err |
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|
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integer :: atid1, atid2 ! Global atid |
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integer :: myid_atom1 ! EAM atid |
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integer :: myid_atom2 |
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|
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! check to see if we need to be cleaned at the start of a force loop |
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|
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#ifdef IS_MPI |
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Atid1 = Atid_row(Atom1) |
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Atid2 = Atid_col(Atom2) |
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#else |
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Atid1 = Atid(Atom1) |
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Atid2 = Atid(Atom2) |
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#endif |
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|
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Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
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Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
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|
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if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
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|
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call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
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rho_i_at_j) |
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|
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#ifdef IS_MPI |
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rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
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#else |
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rho(atom2) = rho(atom2) + rho_i_at_j |
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#endif |
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endif |
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|
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if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
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|
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call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
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rho_j_at_i) |
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|
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#ifdef IS_MPI |
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rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
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#else |
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rho(atom1) = rho(atom1) + rho_j_at_i |
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#endif |
| 405 |
endif |
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end subroutine calc_eam_prepair_rho |
| 407 |
|
| 408 |
|
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!! Calculate the functional F(rho) for all local atoms |
| 410 |
subroutine calc_eam_preforce_Frho(nlocal, pot, particle_pot) |
| 411 |
integer :: nlocal |
| 412 |
real(kind=dp) :: pot |
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integer :: i, j |
| 414 |
integer :: atom |
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real(kind=dp) :: U,U1 |
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real( kind = dp ), dimension(nlocal) :: particle_pot |
| 417 |
integer :: atype1 |
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integer :: me, atid1 |
| 419 |
|
| 420 |
cleanme = .true. |
| 421 |
!! Scatter the electron density from pre-pair calculation back to |
| 422 |
!! local atoms |
| 423 |
#ifdef IS_MPI |
| 424 |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 425 |
if (eam_err /= 0 ) then |
| 426 |
write(errMsg,*) " Error scattering rho_row into rho" |
| 427 |
call handleError(RoutineName,errMesg) |
| 428 |
endif |
| 429 |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
| 430 |
if (eam_err /= 0 ) then |
| 431 |
write(errMsg,*) " Error scattering rho_col into rho" |
| 432 |
call handleError(RoutineName,errMesg) |
| 433 |
endif |
| 434 |
|
| 435 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 436 |
#endif |
| 437 |
|
| 438 |
!! Calculate F(rho) and derivative |
| 439 |
do atom = 1, nlocal |
| 440 |
atid1 = atid(atom) |
| 441 |
me = eamList%atidToEAMtype(atid1) |
| 442 |
|
| 443 |
call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
| 444 |
u, u1) |
| 445 |
|
| 446 |
frho(atom) = u |
| 447 |
dfrhodrho(atom) = u1 |
| 448 |
pot = pot + u |
| 449 |
particle_pot(atom) = particle_pot(atom) + u |
| 450 |
|
| 451 |
enddo |
| 452 |
|
| 453 |
#ifdef IS_MPI |
| 454 |
!! communicate f(rho) and derivatives back into row and column arrays |
| 455 |
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 456 |
if (eam_err /= 0) then |
| 457 |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 458 |
endif |
| 459 |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
| 460 |
if (eam_err /= 0) then |
| 461 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 462 |
endif |
| 463 |
call gather(frho,frho_col,plan_atom_col, eam_err) |
| 464 |
if (eam_err /= 0) then |
| 465 |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 466 |
endif |
| 467 |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
| 468 |
if (eam_err /= 0) then |
| 469 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 470 |
endif |
| 471 |
#endif |
| 472 |
|
| 473 |
|
| 474 |
end subroutine calc_eam_preforce_Frho |
| 475 |
|
| 476 |
!! Does EAM pairwise Force calculation. |
| 477 |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, particle_pot, & |
| 478 |
fpair, pot, f, do_pot) |
| 479 |
!Arguments |
| 480 |
integer, intent(in) :: atom1, atom2 |
| 481 |
real( kind = dp ), intent(in) :: rij, r2 |
| 482 |
real( kind = dp ) :: pot, sw, vpair |
| 483 |
real( kind = dp ), dimension(nLocal) :: particle_pot |
| 484 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 485 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 486 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 487 |
|
| 488 |
logical, intent(in) :: do_pot |
| 489 |
|
| 490 |
real( kind = dp ) :: drdx, drdy, drdz |
| 491 |
real( kind = dp ) :: phab, pha, dvpdr |
| 492 |
real( kind = dp ) :: rha, drha, dpha |
| 493 |
real( kind = dp ) :: rhb, drhb, dphb |
| 494 |
real( kind = dp ) :: dudr |
| 495 |
real( kind = dp ) :: rci, rcj |
| 496 |
real( kind = dp ) :: drhoidr, drhojdr |
| 497 |
real( kind = dp ) :: Fx, Fy, Fz |
| 498 |
real( kind = dp ) :: r, phb |
| 499 |
real( kind = dp ) :: fshift1, fshift2, u1, u2 |
| 500 |
|
| 501 |
integer :: id1, id2 |
| 502 |
integer :: mytype_atom1 |
| 503 |
integer :: mytype_atom2 |
| 504 |
integer :: atid1, atid2 |
| 505 |
|
| 506 |
phab = 0.0E0_DP |
| 507 |
dvpdr = 0.0E0_DP |
| 508 |
|
| 509 |
if (rij .lt. EAM_rcut) then |
| 510 |
|
| 511 |
#ifdef IS_MPI |
| 512 |
atid1 = atid_row(atom1) |
| 513 |
atid2 = atid_col(atom2) |
| 514 |
#else |
| 515 |
atid1 = atid(atom1) |
| 516 |
atid2 = atid(atom2) |
| 517 |
#endif |
| 518 |
|
| 519 |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 520 |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 521 |
|
| 522 |
|
| 523 |
! get cutoff for atom 1 |
| 524 |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 525 |
! get type specific cutoff for atom 2 |
| 526 |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
| 527 |
|
| 528 |
drdx = d(1)/rij |
| 529 |
drdy = d(2)/rij |
| 530 |
drdz = d(3)/rij |
| 531 |
|
| 532 |
if (rij.lt.rci) then |
| 533 |
|
| 534 |
! Calculate rho and drho for atom1 |
| 535 |
|
| 536 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
| 537 |
rij, rha, drha) |
| 538 |
|
| 539 |
! Calculate Phi(r) for atom1. |
| 540 |
|
| 541 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
| 542 |
rij, pha, dpha) |
| 543 |
|
| 544 |
endif |
| 545 |
|
| 546 |
if (rij.lt.rcj) then |
| 547 |
|
| 548 |
! Calculate rho and drho for atom2 |
| 549 |
|
| 550 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
| 551 |
rij, rhb, drhb) |
| 552 |
|
| 553 |
! Calculate Phi(r) for atom2. |
| 554 |
|
| 555 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
| 556 |
rij, phb, dphb) |
| 557 |
|
| 558 |
endif |
| 559 |
|
| 560 |
if (rij.lt.rci) then |
| 561 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 562 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 563 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 564 |
endif |
| 565 |
|
| 566 |
if (rij.lt.rcj) then |
| 567 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 568 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 569 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 570 |
endif |
| 571 |
|
| 572 |
drhoidr = drha |
| 573 |
drhojdr = drhb |
| 574 |
|
| 575 |
#ifdef IS_MPI |
| 576 |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 577 |
+ dvpdr |
| 578 |
|
| 579 |
#else |
| 580 |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 581 |
+ dvpdr |
| 582 |
#endif |
| 583 |
|
| 584 |
fx = dudr * drdx |
| 585 |
fy = dudr * drdy |
| 586 |
fz = dudr * drdz |
| 587 |
|
| 588 |
|
| 589 |
#ifdef IS_MPI |
| 590 |
if (do_pot) then |
| 591 |
! particle_pot is the difference between the full potential |
| 592 |
! and the full potential without the presence of a particular |
| 593 |
! particle (atom1). |
| 594 |
! |
| 595 |
! This reduces the density at other particle locations, so |
| 596 |
! we need to recompute the density at atom2 assuming atom1 |
| 597 |
! didn't contribute. This then requires recomputing the |
| 598 |
! density functional for atom2 as well. |
| 599 |
! |
| 600 |
! Most of the particle_pot heavy lifting comes from the |
| 601 |
! pair interaction, and will be handled by vpair. |
| 602 |
|
| 603 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%F, & |
| 604 |
rho_row(atom1)-rhb, & |
| 605 |
fshift1, u1) |
| 606 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%F, & |
| 607 |
rho_col(atom2)-rha, & |
| 608 |
fshift2, u2) |
| 609 |
|
| 610 |
ppot_Row(atom1) = ppot_Row(atom1) - frho_row(atom2) + fshift2 |
| 611 |
ppot_Col(atom2) = ppot_Col(atom2) - frho_col(atom1) + fshift1 |
| 612 |
|
| 613 |
|
| 614 |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 615 |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 616 |
end if |
| 617 |
|
| 618 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 619 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 620 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 621 |
|
| 622 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 623 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 624 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 625 |
#else |
| 626 |
|
| 627 |
if(do_pot) then |
| 628 |
! particle_pot is the difference between the full potential |
| 629 |
! and the full potential without the presence of a particular |
| 630 |
! particle (atom1). |
| 631 |
! |
| 632 |
! This reduces the density at other particle locations, so |
| 633 |
! we need to recompute the density at atom2 assuming atom1 |
| 634 |
! didn't contribute. This then requires recomputing the |
| 635 |
! density functional for atom2 as well. |
| 636 |
! |
| 637 |
! Most of the particle_pot heavy lifting comes from the |
| 638 |
! pair interaction, and will be handled by vpair. |
| 639 |
|
| 640 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%F, & |
| 641 |
rho(atom1)-rhb, & |
| 642 |
fshift1, u1) |
| 643 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%F, & |
| 644 |
rho(atom2)-rha, & |
| 645 |
fshift2, u2) |
| 646 |
|
| 647 |
particle_pot(atom1) = particle_pot(atom1) - frho(atom2) + fshift2 |
| 648 |
particle_pot(atom2) = particle_pot(atom2) - frho(atom1) + fshift1 |
| 649 |
|
| 650 |
pot = pot + phab |
| 651 |
end if |
| 652 |
|
| 653 |
f(1,atom1) = f(1,atom1) + fx |
| 654 |
f(2,atom1) = f(2,atom1) + fy |
| 655 |
f(3,atom1) = f(3,atom1) + fz |
| 656 |
|
| 657 |
f(1,atom2) = f(1,atom2) - fx |
| 658 |
f(2,atom2) = f(2,atom2) - fy |
| 659 |
f(3,atom2) = f(3,atom2) - fz |
| 660 |
#endif |
| 661 |
|
| 662 |
vpair = vpair + phab |
| 663 |
|
| 664 |
#ifdef IS_MPI |
| 665 |
id1 = AtomRowToGlobal(atom1) |
| 666 |
id2 = AtomColToGlobal(atom2) |
| 667 |
#else |
| 668 |
id1 = atom1 |
| 669 |
id2 = atom2 |
| 670 |
#endif |
| 671 |
|
| 672 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 673 |
|
| 674 |
fpair(1) = fpair(1) + fx |
| 675 |
fpair(2) = fpair(2) + fy |
| 676 |
fpair(3) = fpair(3) + fz |
| 677 |
|
| 678 |
endif |
| 679 |
endif |
| 680 |
end subroutine do_eam_pair |
| 681 |
|
| 682 |
subroutine lookupEAMSpline(cs, xval, yval) |
| 683 |
|
| 684 |
implicit none |
| 685 |
|
| 686 |
type (cubicSpline), intent(in) :: cs |
| 687 |
real( kind = DP ), intent(in) :: xval |
| 688 |
real( kind = DP ), intent(out) :: yval |
| 689 |
real( kind = DP ) :: dx |
| 690 |
integer :: i, j |
| 691 |
! |
| 692 |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 693 |
! or is nearest to xval. |
| 694 |
|
| 695 |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 696 |
|
| 697 |
dx = xval - cs%x(j) |
| 698 |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 699 |
|
| 700 |
return |
| 701 |
end subroutine lookupEAMSpline |
| 702 |
|
| 703 |
subroutine lookupEAMSpline1d(cs, xval, yval, dydx) |
| 704 |
|
| 705 |
implicit none |
| 706 |
|
| 707 |
type (cubicSpline), intent(in) :: cs |
| 708 |
real( kind = DP ), intent(in) :: xval |
| 709 |
real( kind = DP ), intent(out) :: yval, dydx |
| 710 |
real( kind = DP ) :: dx |
| 711 |
integer :: i, j |
| 712 |
|
| 713 |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 714 |
! or is nearest to xval. |
| 715 |
|
| 716 |
|
| 717 |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 718 |
|
| 719 |
dx = xval - cs%x(j) |
| 720 |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 721 |
|
| 722 |
dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j)) |
| 723 |
|
| 724 |
return |
| 725 |
end subroutine lookupEAMSpline1d |
| 726 |
|
| 727 |
end module eam |
