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gezelter |
1930 |
!! |
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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 |
2717 |
use interpolation |
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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 |
2355 |
#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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gezelter |
1608 |
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chuckv |
1624 |
INTEGER, PARAMETER :: DP = selected_real_kind(15) |
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gezelter |
1608 |
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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 |
1608 |
logical :: cleanme = .true. |
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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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gezelter |
2717 |
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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gezelter |
1608 |
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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gezelter |
2204 |
!! Arrays for MPI storage |
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gezelter |
1608 |
#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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type, private :: EAMTypeList |
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integer :: n_eam_types = 0 |
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integer :: currentAddition = 0 |
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gezelter |
2204 |
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gezelter |
1608 |
type (EAMtype), pointer :: EAMParams(:) => null() |
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chuckv |
2276 |
integer, pointer :: atidToEAMType(:) => null() |
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gezelter |
1608 |
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 |
2169 |
public :: destroyEAMTypes |
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chrisfen |
2277 |
public :: getEAMCut |
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gezelter |
1608 |
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contains |
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subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
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gezelter |
2717 |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status) |
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gezelter |
1608 |
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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gezelter |
2717 |
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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chrisfen |
2278 |
integer :: c_ident |
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gezelter |
1608 |
integer :: status |
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chuckv |
2276 |
integer :: nAtypes,nEAMTypes,myATID |
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gezelter |
1608 |
integer :: maxVals |
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integer :: alloc_stat |
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gezelter |
2717 |
integer :: current, j |
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gezelter |
1608 |
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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! 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 |
2276 |
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 |
1608 |
end if |
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EAMList%currentAddition = EAMList%currentAddition + 1 |
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current = EAMList%currentAddition |
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chrisfen |
2278 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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chuckv |
2276 |
EAMList%atidToEAMType(myATID) = current |
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gezelter |
2204 |
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chrisfen |
2278 |
EAMList%EAMParams(current)%eam_atype = c_ident |
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gezelter |
1608 |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
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EAMList%EAMParams(current)%eam_rcut = rcut |
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gezelter |
2717 |
! 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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! 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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! 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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! 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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gezelter |
2722 |
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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gezelter |
1608 |
end subroutine newEAMtype |
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chuckv |
2169 |
! 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 |
1608 |
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chuckv |
2169 |
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 |
2204 |
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chuckv |
2169 |
eamList%n_eam_types = 0 |
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eamList%currentAddition = 0 |
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end subroutine destroyEAMtypes |
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chrisfen |
2277 |
function getEAMCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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chrisfen |
2278 |
integer :: eamID |
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chrisfen |
2277 |
real(kind=dp) :: cutValue |
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chrisfen |
2278 |
eamID = EAMList%atidToEAMType(atomID) |
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cutValue = EAMList%EAMParams(eamID)%eam_rcut |
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chrisfen |
2277 |
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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gezelter |
2717 |
#ifdef IS_MPI |
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integer :: nAtomsInRow |
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integer :: nAtomsInCol |
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#endif |
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gezelter |
1608 |
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 |
2717 |
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gezelter |
2204 |
!! Allocate arrays for force calculation |
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gezelter |
2717 |
|
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gezelter |
1608 |
#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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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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gezelter |
2717 |
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gezelter |
1608 |
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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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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#ifdef IS_MPI |
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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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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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gezelter |
2204 |
! Now do column arrays |
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gezelter |
1608 |
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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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gezelter |
2204 |
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gezelter |
1608 |
#endif |
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gezelter |
2717 |
end subroutine init_EAM_FF |
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gezelter |
1608 |
|
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gezelter |
2717 |
subroutine setCutoffEAM(rcut) |
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gezelter |
1608 |
real(kind=dp) :: rcut |
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EAM_rcut = rcut |
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end subroutine setCutoffEAM |
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subroutine clean_EAM() |
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gezelter |
2204 |
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! clean non-IS_MPI first |
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gezelter |
1608 |
frho = 0.0_dp |
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rho = 0.0_dp |
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dfrhodrho = 0.0_dp |
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gezelter |
2204 |
! clean MPI if needed |
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gezelter |
1608 |
#ifdef IS_MPI |
| 333 |
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frho_row = 0.0_dp |
| 334 |
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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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|
|
|
| 343 |
|
|
subroutine deallocate_EAMType(thisEAMType) |
| 344 |
|
|
type (EAMtype), pointer :: thisEAMType |
| 345 |
|
|
|
| 346 |
gezelter |
2717 |
call deleteSpline(thisEAMType%F) |
| 347 |
|
|
call deleteSpline(thisEAMType%rho) |
| 348 |
|
|
call deleteSpline(thisEAMType%phi) |
| 349 |
|
|
call deleteSpline(thisEAMType%Z) |
| 350 |
gezelter |
2204 |
|
| 351 |
gezelter |
1608 |
end subroutine deallocate_EAMType |
| 352 |
|
|
|
| 353 |
gezelter |
2204 |
!! Calculates rho_r |
| 354 |
gezelter |
1608 |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
| 355 |
gezelter |
2717 |
integer :: atom1, atom2 |
| 356 |
gezelter |
1608 |
real(kind = dp), dimension(3) :: d |
| 357 |
|
|
real(kind = dp), intent(inout) :: r |
| 358 |
|
|
real(kind = dp), intent(inout) :: rijsq |
| 359 |
|
|
! value of electron density rho do to atom i at atom j |
| 360 |
|
|
real(kind = dp) :: rho_i_at_j |
| 361 |
|
|
! value of electron density rho do to atom j at atom i |
| 362 |
|
|
real(kind = dp) :: rho_j_at_i |
| 363 |
|
|
integer :: eam_err |
| 364 |
chuckv |
2291 |
|
| 365 |
gezelter |
2717 |
integer :: atid1, atid2 ! Global atid |
| 366 |
chuckv |
2291 |
integer :: myid_atom1 ! EAM atid |
| 367 |
|
|
integer :: myid_atom2 |
| 368 |
gezelter |
2204 |
|
| 369 |
|
|
! check to see if we need to be cleaned at the start of a force loop |
| 370 |
gezelter |
1608 |
|
| 371 |
|
|
#ifdef IS_MPI |
| 372 |
chuckv |
2291 |
Atid1 = Atid_row(Atom1) |
| 373 |
|
|
Atid2 = Atid_col(Atom2) |
| 374 |
gezelter |
1608 |
#else |
| 375 |
chuckv |
2291 |
Atid1 = Atid(Atom1) |
| 376 |
|
|
Atid2 = Atid(Atom2) |
| 377 |
gezelter |
1608 |
#endif |
| 378 |
|
|
|
| 379 |
chuckv |
2291 |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
| 380 |
|
|
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
| 381 |
|
|
|
| 382 |
gezelter |
1608 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 383 |
|
|
|
| 384 |
gezelter |
2717 |
call lookupUniformSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
| 385 |
|
|
rho_i_at_j) |
| 386 |
gezelter |
1608 |
|
| 387 |
|
|
#ifdef IS_MPI |
| 388 |
|
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 389 |
|
|
#else |
| 390 |
|
|
rho(atom2) = rho(atom2) + rho_i_at_j |
| 391 |
|
|
#endif |
| 392 |
gezelter |
2204 |
endif |
| 393 |
gezelter |
1608 |
|
| 394 |
gezelter |
2204 |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
| 395 |
gezelter |
1608 |
|
| 396 |
gezelter |
2717 |
call lookupUniformSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
| 397 |
|
|
rho_j_at_i) |
| 398 |
gezelter |
2204 |
|
| 399 |
gezelter |
1608 |
#ifdef IS_MPI |
| 400 |
gezelter |
2204 |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 401 |
gezelter |
1608 |
#else |
| 402 |
gezelter |
2204 |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 403 |
gezelter |
1608 |
#endif |
| 404 |
gezelter |
2204 |
endif |
| 405 |
gezelter |
1608 |
end subroutine calc_eam_prepair_rho |
| 406 |
|
|
|
| 407 |
|
|
|
| 408 |
|
|
!! Calculate the functional F(rho) for all local atoms |
| 409 |
gezelter |
2717 |
subroutine calc_eam_preforce_Frho(nlocal, pot) |
| 410 |
gezelter |
1608 |
integer :: nlocal |
| 411 |
|
|
real(kind=dp) :: pot |
| 412 |
gezelter |
2717 |
integer :: i, j |
| 413 |
gezelter |
1608 |
integer :: atom |
| 414 |
gezelter |
2717 |
real(kind=dp) :: U,U1 |
| 415 |
gezelter |
1608 |
integer :: atype1 |
| 416 |
gezelter |
2717 |
integer :: me, atid1 |
| 417 |
gezelter |
1608 |
|
| 418 |
|
|
cleanme = .true. |
| 419 |
gezelter |
2717 |
!! Scatter the electron density from pre-pair calculation back to |
| 420 |
|
|
!! local atoms |
| 421 |
gezelter |
1608 |
#ifdef IS_MPI |
| 422 |
|
|
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 423 |
|
|
if (eam_err /= 0 ) then |
| 424 |
gezelter |
2204 |
write(errMsg,*) " Error scattering rho_row into rho" |
| 425 |
|
|
call handleError(RoutineName,errMesg) |
| 426 |
|
|
endif |
| 427 |
gezelter |
1608 |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
| 428 |
|
|
if (eam_err /= 0 ) then |
| 429 |
gezelter |
2204 |
write(errMsg,*) " Error scattering rho_col into rho" |
| 430 |
|
|
call handleError(RoutineName,errMesg) |
| 431 |
|
|
endif |
| 432 |
gezelter |
1608 |
|
| 433 |
gezelter |
2204 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 434 |
gezelter |
1608 |
#endif |
| 435 |
|
|
|
| 436 |
gezelter |
2204 |
!! Calculate F(rho) and derivative |
| 437 |
gezelter |
1608 |
do atom = 1, nlocal |
| 438 |
chuckv |
2291 |
atid1 = atid(atom) |
| 439 |
|
|
me = eamList%atidToEAMtype(atid1) |
| 440 |
gezelter |
1608 |
|
| 441 |
gezelter |
2717 |
call lookupUniformSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
| 442 |
|
|
u, u1) |
| 443 |
|
|
|
| 444 |
gezelter |
1608 |
frho(atom) = u |
| 445 |
|
|
dfrhodrho(atom) = u1 |
| 446 |
|
|
pot = pot + u |
| 447 |
gezelter |
2722 |
|
| 448 |
gezelter |
1608 |
enddo |
| 449 |
|
|
|
| 450 |
|
|
#ifdef IS_MPI |
| 451 |
|
|
!! communicate f(rho) and derivatives back into row and column arrays |
| 452 |
|
|
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 453 |
|
|
if (eam_err /= 0) then |
| 454 |
|
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 455 |
|
|
endif |
| 456 |
|
|
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
| 457 |
|
|
if (eam_err /= 0) then |
| 458 |
|
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 459 |
|
|
endif |
| 460 |
|
|
call gather(frho,frho_col,plan_atom_col, eam_err) |
| 461 |
|
|
if (eam_err /= 0) then |
| 462 |
|
|
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 463 |
|
|
endif |
| 464 |
|
|
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
| 465 |
|
|
if (eam_err /= 0) then |
| 466 |
|
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 467 |
|
|
endif |
| 468 |
|
|
#endif |
| 469 |
|
|
|
| 470 |
gezelter |
2204 |
|
| 471 |
gezelter |
1608 |
end subroutine calc_eam_preforce_Frho |
| 472 |
gezelter |
2717 |
|
| 473 |
gezelter |
1608 |
!! Does EAM pairwise Force calculation. |
| 474 |
|
|
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 475 |
|
|
pot, f, do_pot) |
| 476 |
|
|
!Arguments |
| 477 |
|
|
integer, intent(in) :: atom1, atom2 |
| 478 |
|
|
real( kind = dp ), intent(in) :: rij, r2 |
| 479 |
|
|
real( kind = dp ) :: pot, sw, vpair |
| 480 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 481 |
|
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 482 |
|
|
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 483 |
|
|
|
| 484 |
|
|
logical, intent(in) :: do_pot |
| 485 |
gezelter |
2204 |
|
| 486 |
gezelter |
2717 |
real( kind = dp ) :: drdx, drdy, drdz |
| 487 |
|
|
real( kind = dp ) :: phab, pha, dvpdr |
| 488 |
|
|
real( kind = dp ) :: rha, drha, dpha |
| 489 |
|
|
real( kind = dp ) :: rhb, drhb, dphb |
| 490 |
gezelter |
1608 |
real( kind = dp ) :: dudr |
| 491 |
gezelter |
2717 |
real( kind = dp ) :: rci, rcj |
| 492 |
|
|
real( kind = dp ) :: drhoidr, drhojdr |
| 493 |
|
|
real( kind = dp ) :: Fx, Fy, Fz |
| 494 |
|
|
real( kind = dp ) :: r, phb |
| 495 |
gezelter |
1608 |
|
| 496 |
gezelter |
2717 |
integer :: id1, id2 |
| 497 |
gezelter |
1608 |
integer :: mytype_atom1 |
| 498 |
|
|
integer :: mytype_atom2 |
| 499 |
gezelter |
2717 |
integer :: atid1, atid2 |
| 500 |
gezelter |
1608 |
|
| 501 |
|
|
phab = 0.0E0_DP |
| 502 |
|
|
dvpdr = 0.0E0_DP |
| 503 |
|
|
|
| 504 |
|
|
if (rij .lt. EAM_rcut) then |
| 505 |
|
|
|
| 506 |
|
|
#ifdef IS_MPI |
| 507 |
chuckv |
2291 |
atid1 = atid_row(atom1) |
| 508 |
|
|
atid2 = atid_col(atom2) |
| 509 |
gezelter |
1608 |
#else |
| 510 |
chuckv |
2291 |
atid1 = atid(atom1) |
| 511 |
|
|
atid2 = atid(atom2) |
| 512 |
gezelter |
1608 |
#endif |
| 513 |
chuckv |
2291 |
|
| 514 |
|
|
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 515 |
|
|
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 516 |
|
|
|
| 517 |
|
|
|
| 518 |
gezelter |
1608 |
! get cutoff for atom 1 |
| 519 |
|
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 520 |
|
|
! get type specific cutoff for atom 2 |
| 521 |
|
|
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
| 522 |
gezelter |
2204 |
|
| 523 |
gezelter |
1608 |
drdx = d(1)/rij |
| 524 |
|
|
drdy = d(2)/rij |
| 525 |
|
|
drdz = d(3)/rij |
| 526 |
gezelter |
2204 |
|
| 527 |
gezelter |
1608 |
if (rij.lt.rci) then |
| 528 |
gezelter |
2717 |
|
| 529 |
|
|
! Calculate rho and drho for atom1 |
| 530 |
|
|
|
| 531 |
|
|
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
| 532 |
|
|
rij, rha, drha) |
| 533 |
|
|
|
| 534 |
|
|
! Calculate Phi(r) for atom1. |
| 535 |
|
|
|
| 536 |
|
|
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
| 537 |
|
|
rij, pha, dpha) |
| 538 |
|
|
|
| 539 |
gezelter |
1608 |
endif |
| 540 |
|
|
|
| 541 |
|
|
if (rij.lt.rcj) then |
| 542 |
gezelter |
2204 |
|
| 543 |
gezelter |
2717 |
! Calculate rho and drho for atom2 |
| 544 |
|
|
|
| 545 |
|
|
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
| 546 |
|
|
rij, rhb, drhb) |
| 547 |
|
|
|
| 548 |
|
|
! Calculate Phi(r) for atom2. |
| 549 |
|
|
|
| 550 |
|
|
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
| 551 |
|
|
rij, phb, dphb) |
| 552 |
|
|
|
| 553 |
gezelter |
1608 |
endif |
| 554 |
|
|
|
| 555 |
|
|
if (rij.lt.rci) then |
| 556 |
|
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 557 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 558 |
|
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 559 |
|
|
endif |
| 560 |
gezelter |
2204 |
|
| 561 |
gezelter |
1608 |
if (rij.lt.rcj) then |
| 562 |
|
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 563 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 564 |
|
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 565 |
|
|
endif |
| 566 |
gezelter |
2204 |
|
| 567 |
gezelter |
1608 |
drhoidr = drha |
| 568 |
|
|
drhojdr = drhb |
| 569 |
|
|
|
| 570 |
|
|
#ifdef IS_MPI |
| 571 |
|
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 572 |
|
|
+ dvpdr |
| 573 |
|
|
|
| 574 |
|
|
#else |
| 575 |
|
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 576 |
|
|
+ dvpdr |
| 577 |
|
|
#endif |
| 578 |
|
|
|
| 579 |
|
|
fx = dudr * drdx |
| 580 |
|
|
fy = dudr * drdy |
| 581 |
|
|
fz = dudr * drdz |
| 582 |
|
|
|
| 583 |
|
|
|
| 584 |
|
|
#ifdef IS_MPI |
| 585 |
|
|
if (do_pot) then |
| 586 |
gezelter |
2361 |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 587 |
|
|
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 588 |
gezelter |
1608 |
end if |
| 589 |
|
|
|
| 590 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 591 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 592 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 593 |
gezelter |
2204 |
|
| 594 |
gezelter |
1608 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 595 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 596 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 597 |
|
|
#else |
| 598 |
|
|
|
| 599 |
|
|
if(do_pot) then |
| 600 |
|
|
pot = pot + phab |
| 601 |
|
|
end if |
| 602 |
|
|
|
| 603 |
|
|
f(1,atom1) = f(1,atom1) + fx |
| 604 |
|
|
f(2,atom1) = f(2,atom1) + fy |
| 605 |
|
|
f(3,atom1) = f(3,atom1) + fz |
| 606 |
gezelter |
2204 |
|
| 607 |
gezelter |
1608 |
f(1,atom2) = f(1,atom2) - fx |
| 608 |
|
|
f(2,atom2) = f(2,atom2) - fy |
| 609 |
|
|
f(3,atom2) = f(3,atom2) - fz |
| 610 |
|
|
#endif |
| 611 |
gezelter |
2204 |
|
| 612 |
gezelter |
1608 |
vpair = vpair + phab |
| 613 |
gezelter |
2717 |
|
| 614 |
gezelter |
1608 |
#ifdef IS_MPI |
| 615 |
|
|
id1 = AtomRowToGlobal(atom1) |
| 616 |
|
|
id2 = AtomColToGlobal(atom2) |
| 617 |
|
|
#else |
| 618 |
|
|
id1 = atom1 |
| 619 |
|
|
id2 = atom2 |
| 620 |
|
|
#endif |
| 621 |
gezelter |
2204 |
|
| 622 |
gezelter |
1608 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 623 |
gezelter |
2204 |
|
| 624 |
gezelter |
1608 |
fpair(1) = fpair(1) + fx |
| 625 |
|
|
fpair(2) = fpair(2) + fy |
| 626 |
|
|
fpair(3) = fpair(3) + fz |
| 627 |
gezelter |
2204 |
|
| 628 |
gezelter |
1608 |
endif |
| 629 |
gezelter |
2204 |
endif |
| 630 |
gezelter |
1608 |
end subroutine do_eam_pair |
| 631 |
|
|
|
| 632 |
|
|
end module eam |
