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!! |
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!! Copyright (c) 2005, 2009 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. 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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!! 2. 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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!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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!! research, please cite the appropriate papers when you publish your |
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!! work. Good starting points are: |
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!! |
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!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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!! [4] Vardeman & Gezelter, in progress (2009). |
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!! |
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module eam |
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use definitions |
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use simulation |
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use force_globals |
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use status |
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use atype_module |
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use vector_class |
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use interpolation |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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logical, save :: EAM_FF_initialized = .false. |
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integer, save :: EAM_Mixing_Policy |
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real(kind = dp), save :: EAM_rcut |
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logical, save :: haveRcut = .false. |
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|
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character(len = statusMsgSize) :: errMesg |
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integer :: eam_err |
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|
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character(len = 200) :: errMsg |
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character(len=*), parameter :: RoutineName = "EAM MODULE" |
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!! Logical that determines if eam arrays should be zeroed |
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logical :: cleanme = .true. |
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|
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type, private :: EAMtype |
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integer :: eam_atype |
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real( kind = DP ) :: eam_lattice |
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real( kind = DP ) :: eam_rcut |
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integer :: eam_atype_map |
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type(cubicSpline) :: rho |
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type(cubicSpline) :: Z |
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type(cubicSpline) :: F |
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type(cubicSpline) :: phi |
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end type EAMtype |
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|
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|
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type, private :: EAMTypeList |
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integer :: n_eam_types = 0 |
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integer :: currentAddition = 0 |
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|
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type (EAMtype), pointer :: EAMParams(:) => null() |
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integer, pointer :: atidToEAMType(:) => null() |
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end type EAMTypeList |
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|
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type (eamTypeList), save :: EAMList |
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|
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!! standard eam stuff |
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|
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|
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public :: 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 :: destroyEAMTypes |
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public :: getEAMCut |
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public :: lookupEAMSpline |
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public :: lookupEAMSpline1d |
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|
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contains |
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|
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subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
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eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status) |
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real (kind = dp ) :: lattice_constant |
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integer :: eam_nrho |
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real (kind = dp ) :: eam_drho |
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integer :: eam_nr |
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real (kind = dp ) :: eam_dr |
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real (kind = dp ) :: rcut |
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real (kind = dp ), dimension(eam_nr) :: eam_Z_r, rvals |
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real (kind = dp ), dimension(eam_nr) :: eam_rho_r, eam_phi_r |
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real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals |
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integer :: c_ident |
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integer :: status |
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|
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integer :: nAtypes,nEAMTypes,myATID |
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integer :: maxVals |
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integer :: alloc_stat |
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integer :: current, j |
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integer,pointer :: Matchlist(:) => null() |
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|
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status = 0 |
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|
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!! Assume that atypes has already been set and get the total number of types in atypes |
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!! Also assume that every member of atypes is a EAM model. |
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|
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! check to see if this is the first time into |
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if (.not.associated(EAMList%EAMParams)) then |
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call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
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EAMList%n_eam_types = nEAMtypes |
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allocate(EAMList%EAMParams(nEAMTypes)) |
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nAtypes = getSize(atypes) |
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allocate(EAMList%atidToEAMType(nAtypes)) |
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EAMList%atidToEAMType = -1 |
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end if |
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|
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EAMList%currentAddition = EAMList%currentAddition + 1 |
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current = EAMList%currentAddition |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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EAMList%atidToEAMType(myATID) = current |
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|
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EAMList%EAMParams(current)%eam_atype = c_ident |
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EAMList%EAMParams(current)%eam_lattice = lattice_constant |
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EAMList%EAMParams(current)%eam_rcut = rcut |
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|
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! Build array of r values |
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do j = 1, eam_nr |
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rvals(j) = real(j-1,kind=dp) * eam_dr |
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end do |
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|
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! Build array of rho values |
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do j = 1, eam_nrho |
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rhovals(j) = real(j-1,kind=dp) * eam_drho |
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end do |
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|
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! convert from eV to kcal / mol: |
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do j = 1, eam_nrho |
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eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP |
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end do |
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|
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! precompute the pair potential and get it into kcal / mol: |
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eam_phi_r(1) = 0.0E0_DP |
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do j = 2, eam_nr |
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eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j) |
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enddo |
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|
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call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.) |
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call newSpline(EAMList%EAMParams(current)%Z, rvals, eam_Z_r, .true.) |
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call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.) |
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call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.) |
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end subroutine newEAMtype |
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|
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|
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! kills all eam types entered and sets simulation to uninitalized |
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subroutine destroyEAMtypes() |
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integer :: i |
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type(EAMType), pointer :: tempEAMType=>null() |
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|
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do i = 1, EAMList%n_eam_types |
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tempEAMType => eamList%EAMParams(i) |
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call deallocate_EAMType(tempEAMType) |
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end do |
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if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
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eamList%EAMParams => null() |
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|
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eamList%n_eam_types = 0 |
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eamList%currentAddition = 0 |
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end subroutine destroyEAMtypes |
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|
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function getEAMCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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integer :: eamID |
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real(kind=dp) :: cutValue |
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|
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eamID = EAMList%atidToEAMType(atomID) |
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cutValue = EAMList%EAMParams(eamID)%eam_rcut |
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end function getEAMCut |
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|
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|
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subroutine setCutoffEAM(rcut) |
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real(kind=dp) :: rcut |
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EAM_rcut = rcut |
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end subroutine setCutoffEAM |
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|
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|
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subroutine deallocate_EAMType(thisEAMType) |
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type (EAMtype), pointer :: thisEAMType |
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|
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call deleteSpline(thisEAMType%F) |
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call deleteSpline(thisEAMType%rho) |
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call deleteSpline(thisEAMType%phi) |
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call deleteSpline(thisEAMType%Z) |
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|
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end subroutine deallocate_EAMType |
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|
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!! Calculates rho_r |
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subroutine calc_eam_prepair_rho(atid1, atid2, d, r, rijsq, rho_i_at_j, rho_j_at_i) |
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integer :: Atid1, Atid2 |
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real(kind = dp), dimension(3) :: d |
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real(kind = dp), intent(inout) :: r |
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real(kind = dp), intent(inout) :: rijsq |
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! value of electron density rho do to atom i at atom j |
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real(kind = dp), intent(inout) :: rho_i_at_j |
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! value of electron density rho do to atom j at atom i |
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real(kind = dp), intent(inout) :: rho_j_at_i |
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real(kind = dp) :: rci, rcj |
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integer :: eam_err |
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|
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integer :: myid_atom1 ! EAM atid |
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integer :: myid_atom2 |
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|
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! check to see if we need to be cleaned at the start of a force loop |
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|
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Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
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Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
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|
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if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
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|
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! get cutoff for atom 1 |
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rci = EAMList%EAMParams(myid_atom1)%eam_rcut |
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! get type specific cutoff for atom 2 |
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rcj = EAMList%EAMParams(myid_atom2)%eam_rcut |
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|
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if (r.lt.rci) then |
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call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
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rho_i_at_j) |
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endif |
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|
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if (r.lt.rcj) then |
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call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
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rho_j_at_i) |
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endif |
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endif |
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end subroutine calc_eam_prepair_rho |
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|
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|
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!! Calculate the functional F(rho) for all local atoms |
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subroutine calc_eam_preforce_Frho(nlocal, pot, particle_pot) |
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integer :: nlocal |
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real(kind=dp) :: pot |
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integer :: i, j |
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integer :: atom |
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real(kind=dp) :: U,U1 |
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real( kind = dp ), dimension(nlocal) :: particle_pot |
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integer :: atype1 |
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integer :: me, atid1 |
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|
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! cleanme = .true. |
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!! Calculate F(rho) and derivative |
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do atom = 1, nlocal |
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atid1 = atid(atom) |
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me = EAMList%atidtoEAMtype(atid1) |
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! me is set to -1 for non EAM atoms. |
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! Punt if we are a non-EAM atom type. |
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if (me == -1) then |
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frho(atom) = 0.0_dp |
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dfrhodrho(atom) = 0.0_dp |
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else |
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|
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call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
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u, u1) |
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|
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frho(atom) = u |
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dfrhodrho(atom) = u1 |
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endif |
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pot = pot + u |
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particle_pot(atom) = particle_pot(atom) + u |
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|
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enddo |
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|
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end subroutine calc_eam_preforce_Frho |
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|
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!! Does EAM pairwise Force calculation. |
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subroutine do_eam_pair(atid1, atid2, d, rij, r2, sw, vpair, & |
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fpair, pot, f1, rho_i, rho_j, dfrhodrho_i, dfrhodrho_j, & |
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fshift_i, fshift_j) |
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!Arguments |
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integer, intent(in) :: atid1, atid2 |
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real( kind = dp ), intent(in) :: rij, r2 |
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real( kind = dp ) :: pot, sw, vpair |
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real( kind = dp ), dimension(3) :: f1 |
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real( kind = dp ), intent(in), dimension(3) :: d |
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real( kind = dp ), intent(inout), dimension(3) :: fpair |
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real( kind = dp ), intent(inout) :: dfrhodrho_i, dfrhodrho_j |
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real( kind = dp ), intent(inout) :: rho_i, rho_j |
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real( kind = dp ), intent(inout):: fshift_i, fshift_j |
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|
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: phab, pha, dvpdr |
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real( kind = dp ) :: rha, drha, dpha |
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real( kind = dp ) :: rhb, drhb, dphb |
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real( kind = dp ) :: dudr |
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real( kind = dp ) :: rci, rcj |
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real( kind = dp ) :: drhoidr, drhojdr |
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real( kind = dp ) :: Fx, Fy, Fz |
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real( kind = dp ) :: r, phb |
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real( kind = dp ) :: u1, u2 |
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|
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integer :: id1, id2 |
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integer :: mytype_atom1 |
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integer :: mytype_atom2 |
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|
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phab = 0.0E0_DP |
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dvpdr = 0.0E0_DP |
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drha = 0.0 |
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drhb = 0.0 |
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|
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if (rij .lt. EAM_rcut) then |
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|
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mytype_atom1 = EAMList%atidToEAMType(atid1) |
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mytype_atom2 = EAMList%atidTOEAMType(atid2) |
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|
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|
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! get cutoff for atom 1 |
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rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
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! get type specific cutoff for atom 2 |
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rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
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|
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drdx = d(1)/rij |
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drdy = d(2)/rij |
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drdz = d(3)/rij |
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|
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if (rij.lt.rci) then |
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|
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! Calculate rho and drho for atom1 |
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|
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call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
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rij, rha, drha) |
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|
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! Calculate Phi(r) for atom1. |
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|
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call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
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rij, pha, dpha) |
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|
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endif |
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|
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if (rij.lt.rcj) then |
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|
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! Calculate rho and drho for atom2 |
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|
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call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
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rij, rhb, drhb) |
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|
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! Calculate Phi(r) for atom2. |
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|
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call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
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rij, phb, dphb) |
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|
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endif |
| 373 |
|
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if (rij.lt.rci) then |
| 375 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 376 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 377 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 378 |
endif |
| 379 |
|
| 380 |
if (rij.lt.rcj) then |
| 381 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 382 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 383 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 384 |
endif |
| 385 |
|
| 386 |
drhoidr = drha |
| 387 |
drhojdr = drhb |
| 388 |
|
| 389 |
dudr = drhojdr*dfrhodrho_i + drhoidr*dfrhodrho_j + dvpdr |
| 390 |
|
| 391 |
fx = dudr * drdx |
| 392 |
fy = dudr * drdy |
| 393 |
fz = dudr * drdz |
| 394 |
|
| 395 |
! particle_pot is the difference between the full potential |
| 396 |
! and the full potential without the presence of a particular |
| 397 |
! particle (atom1). |
| 398 |
! |
| 399 |
! This reduces the density at other particle locations, so |
| 400 |
! we need to recompute the density at atom2 assuming atom1 |
| 401 |
! didn't contribute. This then requires recomputing the |
| 402 |
! density functional for atom2 as well. |
| 403 |
! |
| 404 |
! Most of the particle_pot heavy lifting comes from the |
| 405 |
! pair interaction, and will be handled by vpair. |
| 406 |
|
| 407 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%F, & |
| 408 |
rho_i-rhb, fshift_i, u1) |
| 409 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%F, & |
| 410 |
rho_j-rha, fshift_j, u2) |
| 411 |
|
| 412 |
pot = pot + phab |
| 413 |
|
| 414 |
f1(1) = f1(1) + fx |
| 415 |
f1(2) = f1(2) + fy |
| 416 |
f1(3) = f1(3) + fz |
| 417 |
|
| 418 |
vpair = vpair + phab |
| 419 |
|
| 420 |
endif |
| 421 |
end subroutine do_eam_pair |
| 422 |
|
| 423 |
subroutine lookupEAMSpline(cs, xval, yval) |
| 424 |
|
| 425 |
implicit none |
| 426 |
|
| 427 |
type (cubicSpline), intent(in) :: cs |
| 428 |
real( kind = DP ), intent(in) :: xval |
| 429 |
real( kind = DP ), intent(out) :: yval |
| 430 |
real( kind = DP ) :: dx |
| 431 |
integer :: i, j |
| 432 |
! |
| 433 |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 434 |
! or is nearest to xval. |
| 435 |
|
| 436 |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 437 |
|
| 438 |
dx = xval - cs%x(j) |
| 439 |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 440 |
|
| 441 |
return |
| 442 |
end subroutine lookupEAMSpline |
| 443 |
|
| 444 |
subroutine lookupEAMSpline1d(cs, xval, yval, dydx) |
| 445 |
|
| 446 |
implicit none |
| 447 |
|
| 448 |
type (cubicSpline), intent(in) :: cs |
| 449 |
real( kind = DP ), intent(in) :: xval |
| 450 |
real( kind = DP ), intent(out) :: yval, dydx |
| 451 |
real( kind = DP ) :: dx |
| 452 |
integer :: i, j |
| 453 |
|
| 454 |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 455 |
! or is nearest to xval. |
| 456 |
|
| 457 |
|
| 458 |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 459 |
|
| 460 |
dx = xval - cs%x(j) |
| 461 |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 462 |
|
| 463 |
dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j)) |
| 464 |
|
| 465 |
return |
| 466 |
end subroutine lookupEAMSpline1d |
| 467 |
|
| 468 |
end module eam |
