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gezelter |
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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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gezelter |
1608 |
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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chrisfen |
2277 |
use vector_class |
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gezelter |
1608 |
#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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chuckv |
1624 |
INTEGER, PARAMETER :: DP = selected_real_kind(15) |
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gezelter |
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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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character(len = statusMsgSize) :: errMesg |
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integer :: eam_err |
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character(len = 200) :: errMsg |
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character(len=*), parameter :: RoutineName = "EAM MODULE" |
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gezelter |
2204 |
!! Logical that determines if eam arrays should be zeroed |
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gezelter |
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logical :: cleanme = .true. |
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logical :: nmflag = .false. |
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gezelter |
2204 |
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gezelter |
1608 |
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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gezelter |
2204 |
|
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gezelter |
1608 |
real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
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end type EAMtype |
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!! 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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real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
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gezelter |
2204 |
!! Arrays for MPI storage |
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gezelter |
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#ifdef IS_MPI |
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real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
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real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
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real( kind = dp),save, dimension(:), allocatable :: frho_row |
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real( kind = dp),save, dimension(:), allocatable :: frho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_row |
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real( kind = dp),save, dimension(:), allocatable :: rho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
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real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
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real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
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#endif |
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type, private :: EAMTypeList |
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integer :: n_eam_types = 0 |
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integer :: currentAddition = 0 |
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gezelter |
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gezelter |
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type (EAMtype), pointer :: EAMParams(:) => null() |
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chuckv |
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integer, pointer :: atidToEAMType(:) => null() |
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gezelter |
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end type EAMTypeList |
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type (eamTypeList), save :: EAMList |
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!! standard eam stuff |
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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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chuckv |
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public :: destroyEAMTypes |
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chrisfen |
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public :: getEAMCut |
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gezelter |
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contains |
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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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chrisfen |
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c_ident,status) |
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gezelter |
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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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chrisfen |
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integer :: c_ident |
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gezelter |
1608 |
integer :: status |
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chuckv |
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integer :: nAtypes,nEAMTypes,myATID |
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gezelter |
1608 |
integer :: maxVals |
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integer :: alloc_stat |
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integer :: current |
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integer,pointer :: Matchlist(:) => null() |
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status = 0 |
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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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gezelter |
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gezelter |
1608 |
! check to see if this is the first time into |
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if (.not.associated(EAMList%EAMParams)) then |
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chuckv |
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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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gezelter |
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end if |
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EAMList%currentAddition = EAMList%currentAddition + 1 |
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current = EAMList%currentAddition |
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chrisfen |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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chuckv |
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EAMList%atidToEAMType(myATID) = current |
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gezelter |
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gezelter |
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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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chuckv |
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chrisfen |
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EAMList%EAMParams(current)%eam_atype = c_ident |
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gezelter |
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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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end subroutine newEAMtype |
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chuckv |
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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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gezelter |
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chuckv |
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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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gezelter |
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chuckv |
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eamList%n_eam_types = 0 |
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eamList%currentAddition = 0 |
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gezelter |
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chuckv |
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end subroutine destroyEAMtypes |
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chrisfen |
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function getEAMCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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chrisfen |
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integer :: eamID |
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chrisfen |
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real(kind=dp) :: cutValue |
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chrisfen |
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eamID = EAMList%atidToEAMType(atomID) |
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cutValue = EAMList%EAMParams(eamID)%eam_rcut |
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chrisfen |
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end function getEAMCut |
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gezelter |
1608 |
subroutine init_EAM_FF(status) |
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integer :: status |
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integer :: i,j |
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real(kind=dp) :: current_rcut_max |
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integer :: alloc_stat |
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integer :: number_r, number_rho |
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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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gezelter |
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do i = 1, EAMList%currentAddition |
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gezelter |
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gezelter |
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! Build array of r values |
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gezelter |
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gezelter |
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do j = 1,EAMList%EAMParams(i)%eam_nr |
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EAMList%EAMParams(i)%eam_rvals(j) = & |
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real(j-1,kind=dp)* & |
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EAMList%EAMParams(i)%eam_dr |
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gezelter |
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end do |
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gezelter |
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! Build array of rho values |
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do j = 1,EAMList%EAMParams(i)%eam_nrho |
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EAMList%EAMParams(i)%eam_rhovals(j) = & |
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real(j-1,kind=dp)* & |
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EAMList%EAMParams(i)%eam_drho |
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end do |
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! convert from eV to kcal / mol: |
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EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
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gezelter |
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gezelter |
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! precompute the pair potential and get it into kcal / mol: |
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EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
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do j = 2, EAMList%EAMParams(i)%eam_nr |
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EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
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EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
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gezelter |
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enddo |
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gezelter |
2204 |
end do |
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gezelter |
1608 |
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gezelter |
2204 |
do i = 1, EAMList%currentAddition |
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number_r = EAMList%EAMParams(i)%eam_nr |
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number_rho = EAMList%EAMParams(i)%eam_nrho |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_rho_r, & |
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EAMList%EAMParams(i)%eam_rho_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_Z_r, & |
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EAMList%EAMParams(i)%eam_Z_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
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EAMList%EAMParams(i)%eam_F_rho, & |
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EAMList%EAMParams(i)%eam_F_rho_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_phi_r, & |
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EAMList%EAMParams(i)%eam_phi_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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enddo |
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! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
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!! find the smallest rcut for any eam atype |
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! do i = 2, EAMList%currentAddition |
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! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
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! end do |
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! EAM_rcut = current_rcut_max |
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! EAM_rcut_orig = current_rcut_max |
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! do i = 1, EAMList%currentAddition |
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! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
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! end do |
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!! Allocate arrays for force calculation |
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call allocateEAM(alloc_stat) |
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if (alloc_stat /= 0 ) then |
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write(*,*) "allocateEAM failed" |
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status = -1 |
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return |
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endif |
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gezelter |
1608 |
end subroutine init_EAM_FF |
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gezelter |
2204 |
!! routine checks to see if array is allocated, deallocates array if allocated |
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!! and then creates the array to the required size |
321 |
gezelter |
1608 |
subroutine allocateEAM(status) |
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integer, intent(out) :: status |
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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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status = 0 |
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#ifdef IS_MPI |
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nAtomsInRow = getNatomsInRow(plan_atom_row) |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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#endif |
336 |
|
|
|
337 |
|
|
if (allocated(frho)) deallocate(frho) |
338 |
|
|
allocate(frho(nlocal),stat=alloc_stat) |
339 |
|
|
if (alloc_stat /= 0) then |
340 |
|
|
status = -1 |
341 |
|
|
return |
342 |
|
|
end if |
343 |
|
|
if (allocated(rho)) deallocate(rho) |
344 |
|
|
allocate(rho(nlocal),stat=alloc_stat) |
345 |
|
|
if (alloc_stat /= 0) then |
346 |
|
|
status = -1 |
347 |
|
|
return |
348 |
|
|
end if |
349 |
|
|
|
350 |
|
|
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
351 |
|
|
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
352 |
|
|
if (alloc_stat /= 0) then |
353 |
|
|
status = -1 |
354 |
|
|
return |
355 |
|
|
end if |
356 |
|
|
|
357 |
|
|
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
358 |
|
|
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
359 |
|
|
if (alloc_stat /= 0) then |
360 |
|
|
status = -1 |
361 |
|
|
return |
362 |
|
|
end if |
363 |
gezelter |
2204 |
|
364 |
gezelter |
1608 |
#ifdef IS_MPI |
365 |
|
|
|
366 |
|
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
367 |
|
|
allocate(rho_tmp(nlocal),stat=alloc_stat) |
368 |
|
|
if (alloc_stat /= 0) then |
369 |
|
|
status = -1 |
370 |
|
|
return |
371 |
|
|
end if |
372 |
|
|
|
373 |
|
|
|
374 |
|
|
if (allocated(frho_row)) deallocate(frho_row) |
375 |
|
|
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
376 |
|
|
if (alloc_stat /= 0) then |
377 |
|
|
status = -1 |
378 |
|
|
return |
379 |
|
|
end if |
380 |
|
|
if (allocated(rho_row)) deallocate(rho_row) |
381 |
|
|
allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
382 |
|
|
if (alloc_stat /= 0) then |
383 |
|
|
status = -1 |
384 |
|
|
return |
385 |
|
|
end if |
386 |
|
|
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
387 |
|
|
allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
388 |
|
|
if (alloc_stat /= 0) then |
389 |
|
|
status = -1 |
390 |
|
|
return |
391 |
|
|
end if |
392 |
|
|
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
393 |
|
|
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
394 |
|
|
if (alloc_stat /= 0) then |
395 |
|
|
status = -1 |
396 |
|
|
return |
397 |
|
|
end if |
398 |
|
|
|
399 |
|
|
|
400 |
gezelter |
2204 |
! Now do column arrays |
401 |
gezelter |
1608 |
|
402 |
|
|
if (allocated(frho_col)) deallocate(frho_col) |
403 |
|
|
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
404 |
|
|
if (alloc_stat /= 0) then |
405 |
|
|
status = -1 |
406 |
|
|
return |
407 |
|
|
end if |
408 |
|
|
if (allocated(rho_col)) deallocate(rho_col) |
409 |
|
|
allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
410 |
|
|
if (alloc_stat /= 0) then |
411 |
|
|
status = -1 |
412 |
|
|
return |
413 |
|
|
end if |
414 |
|
|
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
415 |
|
|
allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
416 |
|
|
if (alloc_stat /= 0) then |
417 |
|
|
status = -1 |
418 |
|
|
return |
419 |
|
|
end if |
420 |
|
|
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
421 |
|
|
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
422 |
|
|
if (alloc_stat /= 0) then |
423 |
|
|
status = -1 |
424 |
|
|
return |
425 |
|
|
end if |
426 |
gezelter |
2204 |
|
427 |
gezelter |
1608 |
#endif |
428 |
|
|
|
429 |
|
|
end subroutine allocateEAM |
430 |
|
|
|
431 |
gezelter |
2204 |
!! C sets rcut to be the largest cutoff of any atype |
432 |
|
|
!! present in this simulation. Doesn't include all atypes |
433 |
|
|
!! sim knows about, just those in the simulation. |
434 |
gezelter |
1608 |
subroutine setCutoffEAM(rcut, status) |
435 |
|
|
real(kind=dp) :: rcut |
436 |
|
|
integer :: status |
437 |
|
|
status = 0 |
438 |
|
|
|
439 |
|
|
EAM_rcut = rcut |
440 |
|
|
|
441 |
|
|
end subroutine setCutoffEAM |
442 |
|
|
|
443 |
|
|
|
444 |
|
|
|
445 |
|
|
subroutine clean_EAM() |
446 |
gezelter |
2204 |
|
447 |
|
|
! clean non-IS_MPI first |
448 |
gezelter |
1608 |
frho = 0.0_dp |
449 |
|
|
rho = 0.0_dp |
450 |
|
|
dfrhodrho = 0.0_dp |
451 |
gezelter |
2204 |
! clean MPI if needed |
452 |
gezelter |
1608 |
#ifdef IS_MPI |
453 |
|
|
frho_row = 0.0_dp |
454 |
|
|
frho_col = 0.0_dp |
455 |
|
|
rho_row = 0.0_dp |
456 |
|
|
rho_col = 0.0_dp |
457 |
|
|
rho_tmp = 0.0_dp |
458 |
|
|
dfrhodrho_row = 0.0_dp |
459 |
|
|
dfrhodrho_col = 0.0_dp |
460 |
|
|
#endif |
461 |
|
|
end subroutine clean_EAM |
462 |
|
|
|
463 |
|
|
|
464 |
|
|
|
465 |
|
|
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
466 |
|
|
integer, intent(in) :: eam_n_rho |
467 |
|
|
integer, intent(in) :: eam_n_r |
468 |
|
|
type (EAMType) :: thisEAMType |
469 |
|
|
integer, optional :: stat |
470 |
|
|
integer :: alloc_stat |
471 |
|
|
|
472 |
|
|
|
473 |
|
|
|
474 |
|
|
if (present(stat)) stat = 0 |
475 |
gezelter |
2204 |
|
476 |
gezelter |
1608 |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
477 |
|
|
if (alloc_stat /= 0 ) then |
478 |
|
|
if (present(stat)) stat = -1 |
479 |
|
|
return |
480 |
|
|
end if |
481 |
|
|
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
482 |
|
|
if (alloc_stat /= 0 ) then |
483 |
|
|
if (present(stat)) stat = -1 |
484 |
|
|
return |
485 |
|
|
end if |
486 |
|
|
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
487 |
|
|
if (alloc_stat /= 0 ) then |
488 |
|
|
if (present(stat)) stat = -1 |
489 |
|
|
return |
490 |
|
|
end if |
491 |
|
|
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
492 |
|
|
if (alloc_stat /= 0 ) then |
493 |
|
|
if (present(stat)) stat = -1 |
494 |
|
|
return |
495 |
|
|
end if |
496 |
|
|
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
497 |
|
|
if (alloc_stat /= 0 ) then |
498 |
|
|
if (present(stat)) stat = -1 |
499 |
|
|
return |
500 |
|
|
end if |
501 |
|
|
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
502 |
|
|
if (alloc_stat /= 0 ) then |
503 |
|
|
if (present(stat)) stat = -1 |
504 |
|
|
return |
505 |
|
|
end if |
506 |
|
|
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
507 |
|
|
if (alloc_stat /= 0 ) then |
508 |
|
|
if (present(stat)) stat = -1 |
509 |
|
|
return |
510 |
|
|
end if |
511 |
|
|
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
512 |
|
|
if (alloc_stat /= 0 ) then |
513 |
|
|
if (present(stat)) stat = -1 |
514 |
|
|
return |
515 |
|
|
end if |
516 |
|
|
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
517 |
|
|
if (alloc_stat /= 0 ) then |
518 |
|
|
if (present(stat)) stat = -1 |
519 |
|
|
return |
520 |
|
|
end if |
521 |
|
|
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
522 |
|
|
if (alloc_stat /= 0 ) then |
523 |
|
|
if (present(stat)) stat = -1 |
524 |
|
|
return |
525 |
|
|
end if |
526 |
|
|
|
527 |
gezelter |
2204 |
|
528 |
gezelter |
1608 |
end subroutine allocate_EAMType |
529 |
|
|
|
530 |
|
|
|
531 |
|
|
subroutine deallocate_EAMType(thisEAMType) |
532 |
|
|
type (EAMtype), pointer :: thisEAMType |
533 |
|
|
|
534 |
|
|
! free Arrays in reverse order of allocation... |
535 |
chuckv |
2169 |
if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp) |
536 |
|
|
if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp) |
537 |
|
|
if(associated(thisEAMType%eam_Z_r_pp)) deallocate(thisEAMType%eam_Z_r_pp) |
538 |
|
|
if(associated(thisEAMType%eam_F_rho_pp)) deallocate(thisEAMType%eam_F_rho_pp) |
539 |
|
|
if(associated(thisEAMType%eam_phi_r)) deallocate(thisEAMType%eam_phi_r) |
540 |
|
|
if(associated(thisEAMType%eam_rho_r)) deallocate(thisEAMType%eam_rho_r) |
541 |
|
|
if(associated(thisEAMType%eam_Z_r)) deallocate(thisEAMType%eam_Z_r) |
542 |
|
|
if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho) |
543 |
|
|
if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals) |
544 |
|
|
if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals) |
545 |
gezelter |
2204 |
|
546 |
gezelter |
1608 |
end subroutine deallocate_EAMType |
547 |
|
|
|
548 |
gezelter |
2204 |
!! Calculates rho_r |
549 |
gezelter |
1608 |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
550 |
|
|
integer :: atom1,atom2 |
551 |
|
|
real(kind = dp), dimension(3) :: d |
552 |
|
|
real(kind = dp), intent(inout) :: r |
553 |
|
|
real(kind = dp), intent(inout) :: rijsq |
554 |
|
|
! value of electron density rho do to atom i at atom j |
555 |
|
|
real(kind = dp) :: rho_i_at_j |
556 |
|
|
! value of electron density rho do to atom j at atom i |
557 |
|
|
real(kind = dp) :: rho_j_at_i |
558 |
|
|
|
559 |
|
|
! we don't use the derivatives, dummy variables |
560 |
|
|
real( kind = dp) :: drho,d2rho |
561 |
|
|
integer :: eam_err |
562 |
chuckv |
2291 |
|
563 |
|
|
integer :: atid1,atid2 ! Global atid |
564 |
|
|
integer :: myid_atom1 ! EAM atid |
565 |
|
|
integer :: myid_atom2 |
566 |
gezelter |
2204 |
|
567 |
gezelter |
1608 |
|
568 |
gezelter |
2204 |
! check to see if we need to be cleaned at the start of a force loop |
569 |
gezelter |
1608 |
|
570 |
|
|
|
571 |
|
|
|
572 |
gezelter |
2204 |
|
573 |
gezelter |
1608 |
#ifdef IS_MPI |
574 |
chuckv |
2291 |
Atid1 = Atid_row(Atom1) |
575 |
|
|
Atid2 = Atid_col(Atom2) |
576 |
gezelter |
1608 |
#else |
577 |
chuckv |
2291 |
Atid1 = Atid(Atom1) |
578 |
|
|
Atid2 = Atid(Atom2) |
579 |
gezelter |
1608 |
#endif |
580 |
|
|
|
581 |
chuckv |
2291 |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
582 |
|
|
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
583 |
|
|
|
584 |
gezelter |
1608 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
585 |
|
|
|
586 |
|
|
|
587 |
|
|
|
588 |
|
|
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
589 |
|
|
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
590 |
|
|
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
591 |
|
|
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
592 |
|
|
r, rho_i_at_j,drho,d2rho) |
593 |
|
|
|
594 |
|
|
|
595 |
gezelter |
2204 |
|
596 |
gezelter |
1608 |
#ifdef IS_MPI |
597 |
|
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
598 |
|
|
#else |
599 |
|
|
rho(atom2) = rho(atom2) + rho_i_at_j |
600 |
|
|
#endif |
601 |
chuckv |
2291 |
! write(*,*) atom1,atom2,r,rho_i_at_j |
602 |
gezelter |
2204 |
endif |
603 |
gezelter |
1608 |
|
604 |
gezelter |
2204 |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
605 |
|
|
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
606 |
|
|
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
607 |
|
|
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
608 |
|
|
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
609 |
|
|
r, rho_j_at_i,drho,d2rho) |
610 |
gezelter |
1608 |
|
611 |
gezelter |
2204 |
|
612 |
|
|
|
613 |
|
|
|
614 |
gezelter |
1608 |
#ifdef IS_MPI |
615 |
gezelter |
2204 |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
616 |
gezelter |
1608 |
#else |
617 |
gezelter |
2204 |
rho(atom1) = rho(atom1) + rho_j_at_i |
618 |
gezelter |
1608 |
#endif |
619 |
gezelter |
2204 |
endif |
620 |
gezelter |
1608 |
|
621 |
|
|
|
622 |
|
|
|
623 |
|
|
|
624 |
|
|
|
625 |
|
|
|
626 |
|
|
end subroutine calc_eam_prepair_rho |
627 |
|
|
|
628 |
|
|
|
629 |
|
|
|
630 |
|
|
|
631 |
|
|
!! Calculate the functional F(rho) for all local atoms |
632 |
|
|
subroutine calc_eam_preforce_Frho(nlocal,pot) |
633 |
|
|
integer :: nlocal |
634 |
|
|
real(kind=dp) :: pot |
635 |
|
|
integer :: i,j |
636 |
|
|
integer :: atom |
637 |
|
|
real(kind=dp) :: U,U1,U2 |
638 |
|
|
integer :: atype1 |
639 |
chuckv |
2291 |
integer :: me,atid1 |
640 |
gezelter |
1608 |
integer :: n_rho_points |
641 |
|
|
|
642 |
gezelter |
2204 |
|
643 |
gezelter |
1608 |
cleanme = .true. |
644 |
|
|
!! Scatter the electron density from pre-pair calculation back to local atoms |
645 |
|
|
#ifdef IS_MPI |
646 |
|
|
call scatter(rho_row,rho,plan_atom_row,eam_err) |
647 |
|
|
if (eam_err /= 0 ) then |
648 |
gezelter |
2204 |
write(errMsg,*) " Error scattering rho_row into rho" |
649 |
|
|
call handleError(RoutineName,errMesg) |
650 |
|
|
endif |
651 |
gezelter |
1608 |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
652 |
|
|
if (eam_err /= 0 ) then |
653 |
gezelter |
2204 |
write(errMsg,*) " Error scattering rho_col into rho" |
654 |
|
|
call handleError(RoutineName,errMesg) |
655 |
|
|
endif |
656 |
gezelter |
1608 |
|
657 |
gezelter |
2204 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
658 |
gezelter |
1608 |
#endif |
659 |
|
|
|
660 |
|
|
|
661 |
|
|
|
662 |
gezelter |
2204 |
!! Calculate F(rho) and derivative |
663 |
gezelter |
1608 |
do atom = 1, nlocal |
664 |
chuckv |
2291 |
atid1 = atid(atom) |
665 |
|
|
me = eamList%atidToEAMtype(atid1) |
666 |
gezelter |
1608 |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
667 |
|
|
! Check to see that the density is not greater than the larges rho we have calculated |
668 |
|
|
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
669 |
|
|
call eam_splint(n_rho_points, & |
670 |
|
|
EAMList%EAMParams(me)%eam_rhovals, & |
671 |
|
|
EAMList%EAMParams(me)%eam_f_rho, & |
672 |
|
|
EAMList%EAMParams(me)%eam_f_rho_pp, & |
673 |
|
|
rho(atom), & ! Actual Rho |
674 |
|
|
u, u1, u2) |
675 |
|
|
else |
676 |
|
|
! Calculate F(rho with the largest available rho value |
677 |
|
|
call eam_splint(n_rho_points, & |
678 |
|
|
EAMList%EAMParams(me)%eam_rhovals, & |
679 |
|
|
EAMList%EAMParams(me)%eam_f_rho, & |
680 |
|
|
EAMList%EAMParams(me)%eam_f_rho_pp, & |
681 |
|
|
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
682 |
|
|
u,u1,u2) |
683 |
|
|
end if |
684 |
|
|
|
685 |
|
|
|
686 |
|
|
frho(atom) = u |
687 |
|
|
dfrhodrho(atom) = u1 |
688 |
|
|
d2frhodrhodrho(atom) = u2 |
689 |
|
|
pot = pot + u |
690 |
|
|
|
691 |
|
|
enddo |
692 |
|
|
|
693 |
|
|
|
694 |
gezelter |
2204 |
|
695 |
gezelter |
1608 |
#ifdef IS_MPI |
696 |
|
|
!! communicate f(rho) and derivatives back into row and column arrays |
697 |
|
|
call gather(frho,frho_row,plan_atom_row, eam_err) |
698 |
|
|
if (eam_err /= 0) then |
699 |
|
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
700 |
|
|
endif |
701 |
|
|
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
702 |
|
|
if (eam_err /= 0) then |
703 |
|
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
704 |
|
|
endif |
705 |
|
|
call gather(frho,frho_col,plan_atom_col, eam_err) |
706 |
|
|
if (eam_err /= 0) then |
707 |
|
|
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
708 |
|
|
endif |
709 |
|
|
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
710 |
|
|
if (eam_err /= 0) then |
711 |
|
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
712 |
|
|
endif |
713 |
|
|
|
714 |
|
|
|
715 |
|
|
|
716 |
|
|
|
717 |
|
|
|
718 |
|
|
if (nmflag) then |
719 |
|
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
720 |
|
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
721 |
|
|
endif |
722 |
|
|
#endif |
723 |
|
|
|
724 |
gezelter |
2204 |
|
725 |
gezelter |
1608 |
end subroutine calc_eam_preforce_Frho |
726 |
|
|
|
727 |
|
|
|
728 |
|
|
|
729 |
|
|
|
730 |
|
|
!! Does EAM pairwise Force calculation. |
731 |
|
|
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
732 |
|
|
pot, f, do_pot) |
733 |
|
|
!Arguments |
734 |
|
|
integer, intent(in) :: atom1, atom2 |
735 |
|
|
real( kind = dp ), intent(in) :: rij, r2 |
736 |
|
|
real( kind = dp ) :: pot, sw, vpair |
737 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
738 |
|
|
real( kind = dp ), intent(in), dimension(3) :: d |
739 |
|
|
real( kind = dp ), intent(inout), dimension(3) :: fpair |
740 |
|
|
|
741 |
|
|
logical, intent(in) :: do_pot |
742 |
gezelter |
2204 |
|
743 |
gezelter |
1608 |
real( kind = dp ) :: drdx,drdy,drdz |
744 |
|
|
real( kind = dp ) :: d2 |
745 |
|
|
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
746 |
|
|
real( kind = dp ) :: rha,drha,d2rha, dpha |
747 |
|
|
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
748 |
|
|
real( kind = dp ) :: dudr |
749 |
|
|
real( kind = dp ) :: rci,rcj |
750 |
|
|
real( kind = dp ) :: drhoidr,drhojdr |
751 |
|
|
real( kind = dp ) :: d2rhoidrdr |
752 |
|
|
real( kind = dp ) :: d2rhojdrdr |
753 |
|
|
real( kind = dp ) :: Fx,Fy,Fz |
754 |
|
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
755 |
|
|
|
756 |
|
|
integer :: id1,id2 |
757 |
|
|
integer :: mytype_atom1 |
758 |
|
|
integer :: mytype_atom2 |
759 |
chuckv |
2291 |
integer :: atid1,atid2 |
760 |
gezelter |
2204 |
!Local Variables |
761 |
gezelter |
1608 |
|
762 |
gezelter |
2204 |
! write(*,*) "Frho: ", Frho(atom1) |
763 |
|
|
|
764 |
gezelter |
1608 |
phab = 0.0E0_DP |
765 |
|
|
dvpdr = 0.0E0_DP |
766 |
|
|
d2vpdrdr = 0.0E0_DP |
767 |
|
|
|
768 |
|
|
if (rij .lt. EAM_rcut) then |
769 |
|
|
|
770 |
|
|
#ifdef IS_MPI |
771 |
chuckv |
2291 |
atid1 = atid_row(atom1) |
772 |
|
|
atid2 = atid_col(atom2) |
773 |
gezelter |
1608 |
#else |
774 |
chuckv |
2291 |
atid1 = atid(atom1) |
775 |
|
|
atid2 = atid(atom2) |
776 |
gezelter |
1608 |
#endif |
777 |
chuckv |
2291 |
|
778 |
|
|
mytype_atom1 = EAMList%atidToEAMType(atid1) |
779 |
|
|
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
780 |
|
|
|
781 |
|
|
|
782 |
gezelter |
1608 |
! get cutoff for atom 1 |
783 |
|
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
784 |
|
|
! get type specific cutoff for atom 2 |
785 |
|
|
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
786 |
gezelter |
2204 |
|
787 |
gezelter |
1608 |
drdx = d(1)/rij |
788 |
|
|
drdy = d(2)/rij |
789 |
|
|
drdz = d(3)/rij |
790 |
gezelter |
2204 |
|
791 |
gezelter |
1608 |
if (rij.lt.rci) then |
792 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
793 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
794 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
795 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
796 |
|
|
rij, rha,drha,d2rha) |
797 |
|
|
!! Calculate Phi(r) for atom1. |
798 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
799 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
800 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
801 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
802 |
|
|
rij, pha,dpha,d2pha) |
803 |
|
|
endif |
804 |
|
|
|
805 |
|
|
if (rij.lt.rcj) then |
806 |
|
|
! Calculate rho,drho and d2rho for atom1 |
807 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
808 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
809 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
810 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
811 |
|
|
rij, rhb,drhb,d2rhb) |
812 |
gezelter |
2204 |
|
813 |
gezelter |
1608 |
!! Calculate Phi(r) for atom2. |
814 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
815 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
816 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
817 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
818 |
|
|
rij, phb,dphb,d2phb) |
819 |
|
|
endif |
820 |
|
|
|
821 |
|
|
if (rij.lt.rci) then |
822 |
|
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
823 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
824 |
|
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
825 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
826 |
|
|
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
827 |
|
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
828 |
|
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
829 |
|
|
endif |
830 |
gezelter |
2204 |
|
831 |
gezelter |
1608 |
if (rij.lt.rcj) then |
832 |
|
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
833 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
834 |
|
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
835 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
836 |
|
|
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
837 |
|
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
838 |
|
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
839 |
|
|
endif |
840 |
gezelter |
2204 |
|
841 |
gezelter |
1608 |
drhoidr = drha |
842 |
|
|
drhojdr = drhb |
843 |
|
|
|
844 |
|
|
d2rhoidrdr = d2rha |
845 |
|
|
d2rhojdrdr = d2rhb |
846 |
|
|
|
847 |
|
|
|
848 |
|
|
#ifdef IS_MPI |
849 |
|
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
850 |
|
|
+ dvpdr |
851 |
|
|
|
852 |
|
|
#else |
853 |
|
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
854 |
|
|
+ dvpdr |
855 |
gezelter |
2204 |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
856 |
gezelter |
1608 |
#endif |
857 |
|
|
|
858 |
|
|
fx = dudr * drdx |
859 |
|
|
fy = dudr * drdy |
860 |
|
|
fz = dudr * drdz |
861 |
|
|
|
862 |
|
|
|
863 |
|
|
#ifdef IS_MPI |
864 |
|
|
if (do_pot) then |
865 |
|
|
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
866 |
|
|
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
867 |
|
|
end if |
868 |
|
|
|
869 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
870 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
871 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
872 |
gezelter |
2204 |
|
873 |
gezelter |
1608 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
874 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
875 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
876 |
|
|
#else |
877 |
|
|
|
878 |
|
|
if(do_pot) then |
879 |
|
|
pot = pot + phab |
880 |
|
|
end if |
881 |
|
|
|
882 |
|
|
f(1,atom1) = f(1,atom1) + fx |
883 |
|
|
f(2,atom1) = f(2,atom1) + fy |
884 |
|
|
f(3,atom1) = f(3,atom1) + fz |
885 |
gezelter |
2204 |
|
886 |
gezelter |
1608 |
f(1,atom2) = f(1,atom2) - fx |
887 |
|
|
f(2,atom2) = f(2,atom2) - fy |
888 |
|
|
f(3,atom2) = f(3,atom2) - fz |
889 |
|
|
#endif |
890 |
gezelter |
2204 |
|
891 |
gezelter |
1608 |
vpair = vpair + phab |
892 |
|
|
#ifdef IS_MPI |
893 |
|
|
id1 = AtomRowToGlobal(atom1) |
894 |
|
|
id2 = AtomColToGlobal(atom2) |
895 |
|
|
#else |
896 |
|
|
id1 = atom1 |
897 |
|
|
id2 = atom2 |
898 |
|
|
#endif |
899 |
gezelter |
2204 |
|
900 |
gezelter |
1608 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
901 |
gezelter |
2204 |
|
902 |
gezelter |
1608 |
fpair(1) = fpair(1) + fx |
903 |
|
|
fpair(2) = fpair(2) + fy |
904 |
|
|
fpair(3) = fpair(3) + fz |
905 |
gezelter |
2204 |
|
906 |
gezelter |
1608 |
endif |
907 |
gezelter |
2204 |
|
908 |
gezelter |
1608 |
if (nmflag) then |
909 |
|
|
|
910 |
|
|
drhoidr = drha |
911 |
|
|
drhojdr = drhb |
912 |
|
|
d2rhoidrdr = d2rha |
913 |
|
|
d2rhojdrdr = d2rhb |
914 |
|
|
|
915 |
|
|
#ifdef IS_MPI |
916 |
|
|
d2 = d2vpdrdr + & |
917 |
|
|
d2rhoidrdr*dfrhodrho_col(atom2) + & |
918 |
|
|
d2rhojdrdr*dfrhodrho_row(atom1) + & |
919 |
|
|
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
920 |
|
|
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
921 |
gezelter |
2204 |
|
922 |
gezelter |
1608 |
#else |
923 |
|
|
|
924 |
|
|
d2 = d2vpdrdr + & |
925 |
|
|
d2rhoidrdr*dfrhodrho(atom2) + & |
926 |
|
|
d2rhojdrdr*dfrhodrho(atom1) + & |
927 |
|
|
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
928 |
|
|
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
929 |
|
|
#endif |
930 |
|
|
end if |
931 |
gezelter |
2204 |
|
932 |
|
|
endif |
933 |
gezelter |
1608 |
end subroutine do_eam_pair |
934 |
|
|
|
935 |
|
|
|
936 |
|
|
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
937 |
|
|
|
938 |
|
|
integer :: atype, nx, j |
939 |
|
|
real( kind = DP ), dimension(:) :: xa |
940 |
|
|
real( kind = DP ), dimension(:) :: ya |
941 |
|
|
real( kind = DP ), dimension(:) :: yppa |
942 |
|
|
real( kind = DP ) :: x, y |
943 |
|
|
real( kind = DP ) :: dy, d2y |
944 |
|
|
real( kind = DP ) :: del, h, a, b, c, d |
945 |
|
|
integer :: pp_arraySize |
946 |
|
|
|
947 |
gezelter |
2204 |
|
948 |
gezelter |
1608 |
! this spline code assumes that the x points are equally spaced |
949 |
|
|
! do not attempt to use this code if they are not. |
950 |
gezelter |
2204 |
|
951 |
|
|
|
952 |
gezelter |
1608 |
! find the closest point with a value below our own: |
953 |
|
|
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
954 |
|
|
|
955 |
|
|
! check to make sure we're inside the spline range: |
956 |
|
|
if ((j.gt.nx).or.(j.lt.1)) then |
957 |
|
|
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
958 |
|
|
call handleError(routineName,errMSG) |
959 |
|
|
endif |
960 |
|
|
! check to make sure we haven't screwed up the calculation of j: |
961 |
|
|
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
962 |
|
|
if (j.ne.nx) then |
963 |
gezelter |
2204 |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
964 |
|
|
call handleError(routineName,errMSG) |
965 |
gezelter |
1608 |
endif |
966 |
|
|
endif |
967 |
|
|
|
968 |
|
|
del = xa(j+1) - x |
969 |
|
|
h = xa(j+1) - xa(j) |
970 |
gezelter |
2204 |
|
971 |
gezelter |
1608 |
a = del / h |
972 |
|
|
b = 1.0E0_DP - a |
973 |
|
|
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
974 |
|
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
975 |
gezelter |
2204 |
|
976 |
gezelter |
1608 |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
977 |
|
|
|
978 |
gezelter |
2204 |
dy = (ya(j+1)-ya(j))/h & |
979 |
|
|
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
980 |
|
|
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
981 |
|
|
|
982 |
|
|
|
983 |
|
|
d2y = a*yppa(j) + b*yppa(j+1) |
984 |
|
|
|
985 |
|
|
|
986 |
gezelter |
1608 |
end subroutine eam_splint |
987 |
|
|
|
988 |
|
|
|
989 |
|
|
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
990 |
|
|
|
991 |
|
|
|
992 |
|
|
! yp1 and ypn are the first derivatives of y at the two endpoints |
993 |
|
|
! if boundary is 'L' the lower derivative is used |
994 |
|
|
! if boundary is 'U' the upper derivative is used |
995 |
|
|
! if boundary is 'B' then both derivatives are used |
996 |
|
|
! if boundary is anything else, then both derivatives are assumed to be 0 |
997 |
gezelter |
2204 |
|
998 |
gezelter |
1608 |
integer :: nx, i, k, max_array_size |
999 |
gezelter |
2204 |
|
1000 |
gezelter |
1608 |
real( kind = DP ), dimension(:) :: xa |
1001 |
|
|
real( kind = DP ), dimension(:) :: ya |
1002 |
|
|
real( kind = DP ), dimension(:) :: yppa |
1003 |
|
|
real( kind = DP ), dimension(size(xa)) :: u |
1004 |
|
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
1005 |
|
|
character(len=*) :: boundary |
1006 |
gezelter |
2204 |
|
1007 |
gezelter |
1608 |
! make sure the sizes match |
1008 |
|
|
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
1009 |
|
|
call handleWarning("EAM_SPLINE","Array size mismatch") |
1010 |
|
|
end if |
1011 |
|
|
|
1012 |
|
|
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
1013 |
|
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
1014 |
|
|
yppa(1) = -0.5E0_DP |
1015 |
|
|
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
1016 |
|
|
ya(1))/(xa(2)-xa(1))-yp1) |
1017 |
|
|
else |
1018 |
|
|
yppa(1) = 0.0E0_DP |
1019 |
|
|
u(1) = 0.0E0_DP |
1020 |
|
|
endif |
1021 |
gezelter |
2204 |
|
1022 |
gezelter |
1608 |
do i = 2, nx - 1 |
1023 |
|
|
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
1024 |
|
|
p = sig * yppa(i-1) + 2.0E0_DP |
1025 |
|
|
yppa(i) = (sig - 1.0E0_DP) / p |
1026 |
|
|
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
1027 |
|
|
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
1028 |
|
|
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
1029 |
|
|
enddo |
1030 |
gezelter |
2204 |
|
1031 |
gezelter |
1608 |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
1032 |
|
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
1033 |
|
|
qn = 0.5E0_DP |
1034 |
|
|
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
1035 |
|
|
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
1036 |
|
|
else |
1037 |
|
|
qn = 0.0E0_DP |
1038 |
|
|
un = 0.0E0_DP |
1039 |
|
|
endif |
1040 |
|
|
|
1041 |
|
|
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
1042 |
gezelter |
2204 |
|
1043 |
gezelter |
1608 |
do k = nx-1, 1, -1 |
1044 |
|
|
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
1045 |
|
|
enddo |
1046 |
|
|
|
1047 |
|
|
end subroutine eam_spline |
1048 |
|
|
|
1049 |
|
|
end module eam |