UseTheForce/DarkSide/eam.F90

!!
!! Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved.
!!
!! The University of Notre Dame grants you ("Licensee") a
!! non-exclusive, royalty free, license to use, modify and
!! redistribute this software in source and binary code form, provided
!! that the following conditions are met:
!!
!! 1. Redistributions of source code must retain the above copyright
!!    notice, this list of conditions and the following disclaimer.
!!
!! 2. Redistributions in binary form must reproduce the above copyright
!!    notice, this list of conditions and the following disclaimer in the
!!    documentation and/or other materials provided with the
!!    distribution.
!!
!! This software is provided "AS IS," without a warranty of any
!! kind. All express or implied conditions, representations and
!! warranties, including any implied warranty of merchantability,
!! fitness for a particular purpose or non-infringement, are hereby
!! excluded.  The University of Notre Dame and its licensors shall not
!! be liable for any damages suffered by licensee as a result of
!! using, modifying or distributing the software or its
!! derivatives. In no event will the University of Notre Dame or its
!! licensors be liable for any lost revenue, profit or data, or for
!! direct, indirect, special, consequential, incidental or punitive
!! damages, however caused and regardless of the theory of liability,
!! arising out of the use of or inability to use software, even if the
!! University of Notre Dame has been advised of the possibility of
!! such damages.
!!
!! SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
!! research, please cite the appropriate papers when you publish your
!! work.  Good starting points are:
!!                                                                      
!! [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
!! [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
!! [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
!! [4]  Vardeman & Gezelter, in progress (2009).
!!
module eam
  use definitions
  use simulation
  use force_globals
  use status
  use atype_module
  use vector_class
  use interpolation
  implicit none
  PRIVATE
#define __FORTRAN90
#include "UseTheForce/DarkSide/fInteractionMap.h"

  logical, save :: EAM_FF_initialized = .false.
  integer, save :: EAM_Mixing_Policy
  real(kind = dp), save :: EAM_rcut
  logical, save :: haveRcut = .false.

  character(len = statusMsgSize) :: errMesg
  integer :: eam_err

  character(len = 200) :: errMsg
  character(len=*), parameter :: RoutineName =  "EAM MODULE"
  !! Logical that determines if eam arrays should be zeroed
  logical :: cleanme = .true.

  type, private :: EAMtype
     integer           :: eam_atype       
     real( kind = DP ) :: eam_lattice        
     real( kind = DP ) :: eam_rcut     
     integer           :: eam_atype_map
     type(cubicSpline) :: rho 
     type(cubicSpline) :: Z
     type(cubicSpline) :: F
     type(cubicSpline) :: phi
  end type EAMtype


  type, private :: EAMTypeList
     integer           :: n_eam_types = 0
     integer           :: currentAddition = 0

     type (EAMtype), pointer  :: EAMParams(:) => null()
     integer, pointer         :: atidToEAMType(:) => null()
  end type EAMTypeList

  type (eamTypeList), save :: EAMList

  !! standard eam stuff  


  public :: setCutoffEAM
  public :: do_eam_pair
  public :: newEAMtype
  public :: calc_eam_prepair_rho
  public :: calc_eam_preforce_Frho
  public :: destroyEAMTypes
  public :: getEAMCut
  public :: lookupEAMSpline
  public :: lookupEAMSpline1d

contains

  subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status)
    real (kind = dp )                      :: lattice_constant
    integer                                :: eam_nrho
    real (kind = dp )                      :: eam_drho
    integer                                :: eam_nr
    real (kind = dp )                      :: eam_dr
    real (kind = dp )                      :: rcut
    real (kind = dp ), dimension(eam_nr)   :: eam_Z_r, rvals
    real (kind = dp ), dimension(eam_nr)   :: eam_rho_r, eam_phi_r
    real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals
    integer                                :: c_ident
    integer                                :: status

    integer                                :: nAtypes,nEAMTypes,myATID
    integer                                :: maxVals
    integer                                :: alloc_stat
    integer                                :: current, j
    integer,pointer                        :: Matchlist(:) => null()

    status = 0

    !! Assume that atypes has already been set and get the total number of types in atypes
    !! Also assume that every member of atypes is a EAM model.

    ! check to see if this is the first time into 
    if (.not.associated(EAMList%EAMParams)) then
       call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList)
       EAMList%n_eam_types = nEAMtypes
       allocate(EAMList%EAMParams(nEAMTypes))
       nAtypes = getSize(atypes)
       allocate(EAMList%atidToEAMType(nAtypes))
    end if

    EAMList%currentAddition = EAMList%currentAddition + 1
    current = EAMList%currentAddition

    myATID =  getFirstMatchingElement(atypes, "c_ident", c_ident)
    EAMList%atidToEAMType(myATID) = current

    EAMList%EAMParams(current)%eam_atype    = c_ident
    EAMList%EAMParams(current)%eam_lattice  = lattice_constant
    EAMList%EAMParams(current)%eam_rcut     = rcut

    ! Build array of r values
    do j = 1, eam_nr
       rvals(j) = real(j-1,kind=dp) * eam_dr
    end do
    
    ! Build array of rho values
    do j = 1, eam_nrho
       rhovals(j) = real(j-1,kind=dp) * eam_drho
    end do

    ! convert from eV to kcal / mol:
    do j = 1, eam_nrho
       eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP
    end do
    
    ! precompute the pair potential and get it into kcal / mol:
    eam_phi_r(1) = 0.0E0_DP
    do j = 2, eam_nr
       eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j)
    enddo

    call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.)
    call newSpline(EAMList%EAMParams(current)%Z,   rvals, eam_Z_r, .true.)
    call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.)
    call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.)
  end subroutine newEAMtype


  ! kills all eam types entered and sets simulation to uninitalized
  subroutine destroyEAMtypes()
    integer :: i
    type(EAMType), pointer :: tempEAMType=>null()

    do i = 1, EAMList%n_eam_types
       tempEAMType => eamList%EAMParams(i)
       call deallocate_EAMType(tempEAMType)
    end do
    if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams)
    eamList%EAMParams => null()

    eamList%n_eam_types = 0
    eamList%currentAddition = 0
  end subroutine destroyEAMtypes

  function getEAMCut(atomID) result(cutValue)
    integer, intent(in) :: atomID
    integer :: eamID
    real(kind=dp) :: cutValue
    
    eamID = EAMList%atidToEAMType(atomID)
    cutValue = EAMList%EAMParams(eamID)%eam_rcut
  end function getEAMCut


  subroutine setCutoffEAM(rcut)
    real(kind=dp) :: rcut
    EAM_rcut = rcut
  end subroutine setCutoffEAM


  subroutine deallocate_EAMType(thisEAMType)
    type (EAMtype), pointer :: thisEAMType

    call deleteSpline(thisEAMType%F)
    call deleteSpline(thisEAMType%rho)
    call deleteSpline(thisEAMType%phi)
    call deleteSpline(thisEAMType%Z)

  end subroutine deallocate_EAMType

  !! Calculates rho_r
  subroutine calc_eam_prepair_rho(atid1, atid2, d, r, rijsq, rho_i_at_j, rho_j_at_i)
    integer :: Atid1, Atid2
    real(kind = dp), dimension(3) :: d
    real(kind = dp), intent(inout)               :: r
    real(kind = dp), intent(inout)               :: rijsq
    ! value of electron density rho do to atom i at atom j
    real(kind = dp), intent(inout) :: rho_i_at_j
    ! value of electron density rho do to atom j at atom i
    real(kind = dp), intent(inout) :: rho_j_at_i
    real(kind = dp) :: rci, rcj
    integer :: eam_err
   
    integer :: myid_atom1 ! EAM atid
    integer :: myid_atom2 

    ! check to see if we need to be cleaned at the start of a force loop

    Myid_atom1 = Eamlist%atidtoeamtype(Atid1)
    Myid_atom2 = Eamlist%atidtoeamtype(Atid2)
    
    if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
       
       ! get cutoff for atom 1
       rci = EAMList%EAMParams(myid_atom1)%eam_rcut
       ! get type specific cutoff for atom 2
       rcj = EAMList%EAMParams(myid_atom2)%eam_rcut
       
       if (r.lt.rci) then
          call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, &
               rho_i_at_j)
       endif

       if (r.lt.rcj) then
          call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, &
               rho_j_at_i)
       endif
    endif
  end subroutine calc_eam_prepair_rho


  !! Calculate the functional F(rho) for all local atoms
  subroutine calc_eam_preforce_Frho(nlocal, pot, particle_pot)
    integer :: nlocal
    real(kind=dp) :: pot
    integer :: i, j
    integer :: atom
    real(kind=dp) :: U,U1
    real( kind = dp ), dimension(nlocal) :: particle_pot
    integer :: atype1
    integer :: me, atid1

!    cleanme = .true.
    !! Calculate F(rho) and derivative 
    do atom = 1, nlocal
       atid1 = atid(atom)
       me = eamList%atidToEAMtype(atid1)

       call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), &
            u, u1)
       
       frho(atom) = u
       dfrhodrho(atom) = u1
       pot = pot + u
       particle_pot(atom) = particle_pot(atom) + u

    enddo

  end subroutine calc_eam_preforce_Frho
  
  !! Does EAM pairwise Force calculation.  
  subroutine do_eam_pair(atid1, atid2, d, rij, r2, sw, vpair, &
       fpair, pot, f1, rho_i, rho_j, dfrhodrho_i, dfrhodrho_j, &
       fshift_i, fshift_j)
    !Arguments    
    integer, intent(in) ::  atid1, atid2
    real( kind = dp ), intent(in) :: rij, r2
    real( kind = dp ) :: pot, sw, vpair
    real( kind = dp ), dimension(3) :: f1
    real( kind = dp ), intent(in), dimension(3) :: d
    real( kind = dp ), intent(inout), dimension(3) :: fpair
    real( kind = dp ), intent(inout) :: dfrhodrho_i, dfrhodrho_j
    real( kind = dp ), intent(inout) :: rho_i, rho_j
    real( kind = dp ), intent(inout):: fshift_i, fshift_j

    real( kind = dp ) :: drdx, drdy, drdz
    real( kind = dp ) :: phab, pha, dvpdr
    real( kind = dp ) :: rha, drha, dpha
    real( kind = dp ) :: rhb, drhb, dphb
    real( kind = dp ) :: dudr
    real( kind = dp ) :: rci, rcj
    real( kind = dp ) :: drhoidr, drhojdr
    real( kind = dp ) :: Fx, Fy, Fz
    real( kind = dp ) :: r, phb
    real( kind = dp ) :: u1, u2

    integer :: id1, id2
    integer  :: mytype_atom1
    integer  :: mytype_atom2

    phab = 0.0E0_DP
    dvpdr = 0.0E0_DP

    if (rij .lt. EAM_rcut) then

       mytype_atom1 = EAMList%atidToEAMType(atid1)
       mytype_atom2 = EAMList%atidTOEAMType(atid2)


       ! get cutoff for atom 1
       rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
       ! get type specific cutoff for atom 2
       rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut

       drdx = d(1)/rij
       drdy = d(2)/rij
       drdz = d(3)/rij

       if (rij.lt.rci) then

          ! Calculate rho and drho for atom1

          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, &
               rij, rha, drha)
          
          ! Calculate Phi(r) for atom1.
          
          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, &
               rij, pha, dpha)

       endif

       if (rij.lt.rcj) then      

          ! Calculate rho and drho for atom2

          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, &
               rij, rhb, drhb)

          ! Calculate Phi(r) for atom2.

          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, &
               rij, phb, dphb)

       endif

       if (rij.lt.rci) then 
          phab = phab + 0.5E0_DP*(rhb/rha)*pha
          dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
               pha*((drhb/rha) - (rhb*drha/rha/rha)))
       endif

       if (rij.lt.rcj) then
          phab = phab + 0.5E0_DP*(rha/rhb)*phb
          dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
               phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
       endif

       drhoidr = drha
       drhojdr = drhb

       dudr = drhojdr*dfrhodrho_i + drhoidr*dfrhodrho_j + dvpdr 


       fx = dudr * drdx
       fy = dudr * drdy
       fz = dudr * drdz

       ! particle_pot is the difference between the full potential 
       ! and the full potential without the presence of a particular
       ! particle (atom1).
       !
       ! This reduces the density at other particle locations, so
       ! we need to recompute the density at atom2 assuming atom1
       ! didn't contribute.  This then requires recomputing the
       ! density functional for atom2 as well.
       !
       ! Most of the particle_pot heavy lifting comes from the
       ! pair interaction, and will be handled by vpair.
       
       call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%F, &
            rho_i-rhb, fshift_i, u1)
       call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%F, &
            rho_j-rha, fshift_j, u2)            

       pot = pot + phab

       f1(1) = f1(1) + fx
       f1(2) = f1(2) + fy
       f1(3) = f1(3) + fz

       vpair = vpair + phab

    endif
  end subroutine do_eam_pair

  subroutine lookupEAMSpline(cs, xval, yval)
    
    implicit none

    type (cubicSpline), intent(in) :: cs
    real( kind = DP ), intent(in)  :: xval
    real( kind = DP ), intent(out) :: yval
    real( kind = DP ) ::  dx
    integer :: i, j
    !
    !  Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains 
    !  or is nearest to xval.
    
    j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1))
    
    dx = xval - cs%x(j)
    yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j)))
    
    return
  end subroutine lookupEAMSpline

  subroutine lookupEAMSpline1d(cs, xval, yval, dydx)
    
    implicit none

    type (cubicSpline), intent(in) :: cs
    real( kind = DP ), intent(in)  :: xval
    real( kind = DP ), intent(out) :: yval, dydx
    real( kind = DP ) :: dx
    integer :: i, j
    
    !  Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains 
    !  or is nearest to xval.


    j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1))
    
    dx = xval - cs%x(j)
    yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j)))

    dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j))
       
    return
  end subroutine lookupEAMSpline1d

end module eam
Revision:	1573
Committed:	Mon May 30 18:59:36 2011 UTC (14 years, 2 months ago) by gezelter
File size:	14811 byte(s)
Log Message:	fixed a cutoff bug (i think) in calc_eam_prepair_rho
#	User	Rev	Content
1	gezelter	246	!!
2	chuckv	1388	!! Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved.
3	gezelter	246	!!
4			!! The University of Notre Dame grants you ("Licensee") a
5			!! non-exclusive, royalty free, license to use, modify and
6			!! redistribute this software in source and binary code form, provided
7			!! that the following conditions are met:
8			!!
9	gezelter	1390	!! 1. Redistributions of source code must retain the above copyright
10	gezelter	246	!! notice, this list of conditions and the following disclaimer.
11			!!
12	gezelter	1390	!! 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	!! notice, this list of conditions and the following disclaimer in the
14			!! documentation and/or other materials provided with the
15			!! distribution.
16			!!
17			!! This software is provided "AS IS," without a warranty of any
18			!! kind. All express or implied conditions, representations and
19			!! warranties, including any implied warranty of merchantability,
20			!! fitness for a particular purpose or non-infringement, are hereby
21			!! excluded. The University of Notre Dame and its licensors shall not
22			!! be liable for any damages suffered by licensee as a result of
23			!! using, modifying or distributing the software or its
24			!! derivatives. In no event will the University of Notre Dame or its
25			!! licensors be liable for any lost revenue, profit or data, or for
26			!! direct, indirect, special, consequential, incidental or punitive
27			!! damages, however caused and regardless of the theory of liability,
28			!! arising out of the use of or inability to use software, even if the
29			!! University of Notre Dame has been advised of the possibility of
30			!! such damages.
31			!!
32	gezelter	1390	!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			!! research, please cite the appropriate papers when you publish your
34			!! work. Good starting points are:
35			!!
36			!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			!! [4] Vardeman & Gezelter, in progress (2009).
40			!!
41	gezelter	115	module eam
42	gezelter	960	use definitions
43	gezelter	115	use simulation
44			use force_globals
45			use status
46			use atype_module
47	chrisfen	578	use vector_class
48	gezelter	938	use interpolation
49	gezelter	115	implicit none
50			PRIVATE
51	chuckv	656	#define __FORTRAN90
52			#include "UseTheForce/DarkSide/fInteractionMap.h"
53	gezelter	115
54			logical, save :: EAM_FF_initialized = .false.
55			integer, save :: EAM_Mixing_Policy
56			real(kind = dp), save :: EAM_rcut
57			logical, save :: haveRcut = .false.
58
59			character(len = statusMsgSize) :: errMesg
60			integer :: eam_err
61
62			character(len = 200) :: errMsg
63			character(len=*), parameter :: RoutineName = "EAM MODULE"
64	gezelter	507	!! Logical that determines if eam arrays should be zeroed
65	gezelter	115	logical :: cleanme = .true.
66
67			type, private :: EAMtype
68			integer :: eam_atype
69			real( kind = DP ) :: eam_lattice
70			real( kind = DP ) :: eam_rcut
71			integer :: eam_atype_map
72	gezelter	938	type(cubicSpline) :: rho
73			type(cubicSpline) :: Z
74			type(cubicSpline) :: F
75			type(cubicSpline) :: phi
76	gezelter	115	end type EAMtype
77
78
79			type, private :: EAMTypeList
80			integer :: n_eam_types = 0
81			integer :: currentAddition = 0
82	gezelter	507
83	gezelter	115	type (EAMtype), pointer :: EAMParams(:) => null()
84	chuckv	577	integer, pointer :: atidToEAMType(:) => null()
85	gezelter	115	end type EAMTypeList
86
87			type (eamTypeList), save :: EAMList
88
89			!! standard eam stuff
90
91
92			public :: setCutoffEAM
93			public :: do_eam_pair
94			public :: newEAMtype
95			public :: calc_eam_prepair_rho
96			public :: calc_eam_preforce_Frho
97	chuckv	472	public :: destroyEAMTypes
98	chrisfen	578	public :: getEAMCut
99	chrisfen	943	public :: lookupEAMSpline
100			public :: lookupEAMSpline1d
101	gezelter	115
102			contains
103
104			subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
105	gezelter	938	eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status)
106	gezelter	115	real (kind = dp ) :: lattice_constant
107			integer :: eam_nrho
108			real (kind = dp ) :: eam_drho
109			integer :: eam_nr
110			real (kind = dp ) :: eam_dr
111			real (kind = dp ) :: rcut
112	gezelter	938	real (kind = dp ), dimension(eam_nr) :: eam_Z_r, rvals
113			real (kind = dp ), dimension(eam_nr) :: eam_rho_r, eam_phi_r
114			real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals
115	chrisfen	579	integer :: c_ident
116	gezelter	115	integer :: status
117
118	chuckv	577	integer :: nAtypes,nEAMTypes,myATID
119	gezelter	115	integer :: maxVals
120			integer :: alloc_stat
121	gezelter	938	integer :: current, j
122	gezelter	115	integer,pointer :: Matchlist(:) => null()
123
124			status = 0
125
126			!! Assume that atypes has already been set and get the total number of types in atypes
127			!! Also assume that every member of atypes is a EAM model.
128
129			! check to see if this is the first time into
130			if (.not.associated(EAMList%EAMParams)) then
131	chuckv	577	call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList)
132			EAMList%n_eam_types = nEAMtypes
133			allocate(EAMList%EAMParams(nEAMTypes))
134			nAtypes = getSize(atypes)
135			allocate(EAMList%atidToEAMType(nAtypes))
136	gezelter	115	end if
137
138			EAMList%currentAddition = EAMList%currentAddition + 1
139			current = EAMList%currentAddition
140
141	chrisfen	579	myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
142	chuckv	577	EAMList%atidToEAMType(myATID) = current
143	gezelter	507
144	chrisfen	579	EAMList%EAMParams(current)%eam_atype = c_ident
145	gezelter	115	EAMList%EAMParams(current)%eam_lattice = lattice_constant
146			EAMList%EAMParams(current)%eam_rcut = rcut
147
148	gezelter	938	! Build array of r values
149			do j = 1, eam_nr
150			rvals(j) = real(j-1,kind=dp) * eam_dr
151			end do
152
153			! Build array of rho values
154			do j = 1, eam_nrho
155			rhovals(j) = real(j-1,kind=dp) * eam_drho
156			end do
157
158			! convert from eV to kcal / mol:
159			do j = 1, eam_nrho
160			eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP
161			end do
162
163			! precompute the pair potential and get it into kcal / mol:
164			eam_phi_r(1) = 0.0E0_DP
165			do j = 2, eam_nr
166			eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j)
167			enddo
168
169	gezelter	939	call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.)
170			call newSpline(EAMList%EAMParams(current)%Z, rvals, eam_Z_r, .true.)
171			call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.)
172			call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.)
173	gezelter	115	end subroutine newEAMtype
174
175
176	chuckv	472	! kills all eam types entered and sets simulation to uninitalized
177			subroutine destroyEAMtypes()
178			integer :: i
179			type(EAMType), pointer :: tempEAMType=>null()
180	gezelter	115
181	chuckv	472	do i = 1, EAMList%n_eam_types
182			tempEAMType => eamList%EAMParams(i)
183			call deallocate_EAMType(tempEAMType)
184			end do
185			if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams)
186			eamList%EAMParams => null()
187	gezelter	507
188	chuckv	472	eamList%n_eam_types = 0
189			eamList%currentAddition = 0
190			end subroutine destroyEAMtypes
191
192	chrisfen	578	function getEAMCut(atomID) result(cutValue)
193			integer, intent(in) :: atomID
194	chrisfen	579	integer :: eamID
195	chrisfen	578	real(kind=dp) :: cutValue
196
197	chrisfen	579	eamID = EAMList%atidToEAMType(atomID)
198			cutValue = EAMList%EAMParams(eamID)%eam_rcut
199	chrisfen	578	end function getEAMCut
200
201	gezelter	115
202	gezelter	938	subroutine setCutoffEAM(rcut)
203	gezelter	115	real(kind=dp) :: rcut
204			EAM_rcut = rcut
205			end subroutine setCutoffEAM
206
207	gezelter	507
208	gezelter	115	subroutine deallocate_EAMType(thisEAMType)
209			type (EAMtype), pointer :: thisEAMType
210
211	gezelter	938	call deleteSpline(thisEAMType%F)
212			call deleteSpline(thisEAMType%rho)
213			call deleteSpline(thisEAMType%phi)
214			call deleteSpline(thisEAMType%Z)
215	gezelter	507
216	gezelter	115	end subroutine deallocate_EAMType
217
218	gezelter	507	!! Calculates rho_r
219	gezelter	1464	subroutine calc_eam_prepair_rho(atid1, atid2, d, r, rijsq, rho_i_at_j, rho_j_at_i)
220			integer :: Atid1, Atid2
221	gezelter	115	real(kind = dp), dimension(3) :: d
222			real(kind = dp), intent(inout) :: r
223			real(kind = dp), intent(inout) :: rijsq
224			! value of electron density rho do to atom i at atom j
225	chuckv	1388	real(kind = dp), intent(inout) :: rho_i_at_j
226	gezelter	115	! value of electron density rho do to atom j at atom i
227	chuckv	1388	real(kind = dp), intent(inout) :: rho_j_at_i
228	gezelter	1573	real(kind = dp) :: rci, rcj
229	gezelter	115	integer :: eam_err
230	gezelter	1386
231	chuckv	592	integer :: myid_atom1 ! EAM atid
232			integer :: myid_atom2
233	gezelter	507
234			! check to see if we need to be cleaned at the start of a force loop
235	gezelter	115
236	chuckv	592	Myid_atom1 = Eamlist%atidtoeamtype(Atid1)
237			Myid_atom2 = Eamlist%atidtoeamtype(Atid2)
238	gezelter	1386
239	gezelter	115	if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
240	gezelter	1386
241	gezelter	1573	! get cutoff for atom 1
242			rci = EAMList%EAMParams(myid_atom1)%eam_rcut
243			! get type specific cutoff for atom 2
244			rcj = EAMList%EAMParams(myid_atom2)%eam_rcut
245
246			if (r.lt.rci) then
247			call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, &
248			rho_i_at_j)
249			endif
250	gezelter	115
251	gezelter	1573	if (r.lt.rcj) then
252			call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, &
253			rho_j_at_i)
254			endif
255	gezelter	507	endif
256	gezelter	115	end subroutine calc_eam_prepair_rho
257
258
259			!! Calculate the functional F(rho) for all local atoms
260	gezelter	1285	subroutine calc_eam_preforce_Frho(nlocal, pot, particle_pot)
261	gezelter	115	integer :: nlocal
262			real(kind=dp) :: pot
263	gezelter	938	integer :: i, j
264	gezelter	115	integer :: atom
265	gezelter	938	real(kind=dp) :: U,U1
266	gezelter	1285	real( kind = dp ), dimension(nlocal) :: particle_pot
267	gezelter	115	integer :: atype1
268	gezelter	938	integer :: me, atid1
269	gezelter	115
270	chuckv	1388	! cleanme = .true.
271	gezelter	507	!! Calculate F(rho) and derivative
272	gezelter	115	do atom = 1, nlocal
273	chuckv	592	atid1 = atid(atom)
274			me = eamList%atidToEAMtype(atid1)
275	gezelter	115
276	chrisfen	943	call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), &
277	gezelter	938	u, u1)
278
279	gezelter	115	frho(atom) = u
280			dfrhodrho(atom) = u1
281			pot = pot + u
282	gezelter	1285	particle_pot(atom) = particle_pot(atom) + u
283	gezelter	939
284	gezelter	115	enddo
285
286			end subroutine calc_eam_preforce_Frho
287	gezelter	938
288	gezelter	115	!! Does EAM pairwise Force calculation.
289	gezelter	1464	subroutine do_eam_pair(atid1, atid2, d, rij, r2, sw, vpair, &
290	gezelter	1419	fpair, pot, f1, rho_i, rho_j, dfrhodrho_i, dfrhodrho_j, &
291	gezelter	1464	fshift_i, fshift_j)
292	gezelter	115	!Arguments
293	gezelter	1464	integer, intent(in) :: atid1, atid2
294	gezelter	115	real( kind = dp ), intent(in) :: rij, r2
295			real( kind = dp ) :: pot, sw, vpair
296	gezelter	1386	real( kind = dp ), dimension(3) :: f1
297	gezelter	115	real( kind = dp ), intent(in), dimension(3) :: d
298			real( kind = dp ), intent(inout), dimension(3) :: fpair
299	chuckv	1388	real( kind = dp ), intent(inout) :: dfrhodrho_i, dfrhodrho_j
300			real( kind = dp ), intent(inout) :: rho_i, rho_j
301			real( kind = dp ), intent(inout):: fshift_i, fshift_j
302	gezelter	115
303	gezelter	938	real( kind = dp ) :: drdx, drdy, drdz
304			real( kind = dp ) :: phab, pha, dvpdr
305			real( kind = dp ) :: rha, drha, dpha
306			real( kind = dp ) :: rhb, drhb, dphb
307	gezelter	115	real( kind = dp ) :: dudr
308	gezelter	938	real( kind = dp ) :: rci, rcj
309			real( kind = dp ) :: drhoidr, drhojdr
310			real( kind = dp ) :: Fx, Fy, Fz
311			real( kind = dp ) :: r, phb
312	chuckv	1388	real( kind = dp ) :: u1, u2
313	gezelter	115
314	gezelter	938	integer :: id1, id2
315	gezelter	115	integer :: mytype_atom1
316			integer :: mytype_atom2
317
318			phab = 0.0E0_DP
319			dvpdr = 0.0E0_DP
320
321			if (rij .lt. EAM_rcut) then
322
323	chuckv	592	mytype_atom1 = EAMList%atidToEAMType(atid1)
324			mytype_atom2 = EAMList%atidTOEAMType(atid2)
325
326
327	gezelter	115	! get cutoff for atom 1
328			rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
329			! get type specific cutoff for atom 2
330			rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut
331	gezelter	507
332	gezelter	115	drdx = d(1)/rij
333			drdy = d(2)/rij
334			drdz = d(3)/rij
335	gezelter	507
336	gezelter	115	if (rij.lt.rci) then
337	gezelter	938
338			! Calculate rho and drho for atom1
339
340	chrisfen	943	call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, &
341	gezelter	938	rij, rha, drha)
342
343			! Calculate Phi(r) for atom1.
344
345	chrisfen	943	call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, &
346	gezelter	938	rij, pha, dpha)
347
348	gezelter	115	endif
349
350			if (rij.lt.rcj) then
351	gezelter	507
352	gezelter	938	! Calculate rho and drho for atom2
353
354	chrisfen	943	call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, &
355	gezelter	938	rij, rhb, drhb)
356
357			! Calculate Phi(r) for atom2.
358
359	chrisfen	943	call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, &
360	gezelter	938	rij, phb, dphb)
361
362	gezelter	115	endif
363
364			if (rij.lt.rci) then
365			phab = phab + 0.5E0_DP(rhb/rha)pha
366			dvpdr = dvpdr + 0.5E0_DP((rhb/rha)dpha + &
367			pha((drhb/rha) - (rhbdrha/rha/rha)))
368			endif
369	gezelter	507
370	gezelter	115	if (rij.lt.rcj) then
371			phab = phab + 0.5E0_DP(rha/rhb)phb
372			dvpdr = dvpdr + 0.5E0_DP((rha/rhb)dphb + &
373			phb((drha/rhb) - (rhadrhb/rhb/rhb)))
374			endif
375	gezelter	507
376	gezelter	115	drhoidr = drha
377			drhojdr = drhb
378
379	gezelter	1419	dudr = drhojdrdfrhodrho_i + drhoidrdfrhodrho_j + dvpdr
380	gezelter	115
381
382			fx = dudr * drdx
383			fy = dudr * drdy
384			fz = dudr * drdz
385
386	gezelter	1464	! particle_pot is the difference between the full potential
387			! and the full potential without the presence of a particular
388			! particle (atom1).
389			!
390			! This reduces the density at other particle locations, so
391			! we need to recompute the density at atom2 assuming atom1
392			! didn't contribute. This then requires recomputing the
393			! density functional for atom2 as well.
394			!
395			! Most of the particle_pot heavy lifting comes from the
396			! pair interaction, and will be handled by vpair.
397
398			call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%F, &
399			rho_i-rhb, fshift_i, u1)
400			call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%F, &
401			rho_j-rha, fshift_j, u2)
402	gezelter	115
403	gezelter	1386	pot = pot + phab
404	gezelter	938
405	gezelter	1386	f1(1) = f1(1) + fx
406			f1(2) = f1(2) + fy
407			f1(3) = f1(3) + fz
408	gezelter	507
409	gezelter	1386	vpair = vpair + phab
410	gezelter	507
411			endif
412	gezelter	115	end subroutine do_eam_pair
413
414	chrisfen	943	subroutine lookupEAMSpline(cs, xval, yval)
415
416			implicit none
417
418			type (cubicSpline), intent(in) :: cs
419			real( kind = DP ), intent(in) :: xval
420			real( kind = DP ), intent(out) :: yval
421			real( kind = DP ) :: dx
422			integer :: i, j
423			!
424			! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains
425			! or is nearest to xval.
426
427	gezelter	960	j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1))
428	chrisfen	943
429			dx = xval - cs%x(j)
430			yval = cs%y(j) + dx(cs%b(j) + dx(cs%c(j) + dx*cs%d(j)))
431
432			return
433			end subroutine lookupEAMSpline
434
435			subroutine lookupEAMSpline1d(cs, xval, yval, dydx)
436
437			implicit none
438
439			type (cubicSpline), intent(in) :: cs
440			real( kind = DP ), intent(in) :: xval
441			real( kind = DP ), intent(out) :: yval, dydx
442			real( kind = DP ) :: dx
443			integer :: i, j
444
445			! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains
446			! or is nearest to xval.
447
448
449	gezelter	960	j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1))
450	chrisfen	943
451			dx = xval - cs%x(j)
452			yval = cs%y(j) + dx(cs%b(j) + dx(cs%c(j) + dx*cs%d(j)))
453
454			dydx = cs%b(j) + dx(2.0d0 cs%c(j) + 3.0d0 * dx * cs%d(j))
455
456			return
457			end subroutine lookupEAMSpline1d
458
459	gezelter	115	end module eam