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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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|
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!! Implements Sutton-Chen Metallic Potential |
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!! See A.P.SUTTON and J.CHEN,PHIL MAG LETT 61,139-146,1990 |
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|
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|
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module suttonchen |
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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 fForceOptions |
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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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!! number of points for the spline approximations |
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INTEGER, PARAMETER :: np = 3000 |
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|
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logical, save :: SC_FF_initialized = .false. |
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integer, save :: SC_Mixing_Policy |
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real(kind = dp), save :: SC_rcut |
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logical, save :: haveRcut = .false. |
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logical, save :: haveMixingMap = .false. |
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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: cleanArrays = .true. |
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logical, save :: arraysAllocated = .false. |
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|
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|
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character(len = statusMsgSize) :: errMesg |
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integer :: sc_err |
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|
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character(len = 200) :: errMsg |
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character(len=*), parameter :: RoutineName = "Sutton-Chen MODULE" |
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|
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type, private :: SCtype |
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integer :: atid |
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real(kind=dp) :: c |
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real(kind=dp) :: m |
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real(kind=dp) :: n |
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real(kind=dp) :: alpha |
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real(kind=dp) :: epsilon |
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real(kind=dp) :: sc_rcut |
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end type SCtype |
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|
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|
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type, private :: SCTypeList |
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integer :: nSCTypes = 0 |
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integer :: currentSCtype = 0 |
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type (SCtype), pointer :: SCtypes(:) => null() |
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integer, pointer :: atidToSCtype(:) => null() |
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end type SCTypeList |
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|
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type (SCTypeList), save :: SCList |
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|
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type:: MixParameters |
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real(kind=DP) :: alpha |
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real(kind=DP) :: epsilon |
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real(kind=DP) :: m |
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real(Kind=DP) :: n |
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real(kind=dp) :: rCut |
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real(kind=dp) :: vCut |
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logical :: rCutWasSet = .false. |
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type(cubicSpline) :: V |
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type(cubicSpline) :: phi |
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end type MixParameters |
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|
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type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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|
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public :: setCutoffSC |
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public :: do_SC_pair |
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public :: newSCtype |
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public :: calc_SC_prepair_rho |
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public :: calc_SC_preforce_Frho |
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public :: destroySCtypes |
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public :: getSCCut |
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! public :: setSCDefaultCutoff |
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! public :: setSCUniformCutoff |
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|
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|
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contains |
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|
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|
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subroutine newSCtype(c_ident,c,m,n,alpha,epsilon,status) |
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real (kind = dp ) :: c ! Density Scaling |
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real (kind = dp ) :: m ! Density Exponent |
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real (kind = dp ) :: n ! Pair Potential Exponent |
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real (kind = dp ) :: alpha ! Length Scaling |
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real (kind = dp ) :: epsilon ! Energy Scaling |
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integer :: c_ident |
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integer :: status |
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integer :: nAtypes,nSCTypes,myATID |
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integer :: maxVals |
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integer :: alloc_stat |
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integer :: current |
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integer,pointer :: Matchlist(:) => null() |
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|
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status = 0 |
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|
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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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|
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! check to see if this is the first time into |
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if (.not.associated(SCList%SCTypes)) then |
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call getMatchingElementList(atypes, "is_SC", .true., nSCtypes, MatchList) |
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SCList%nSCtypes = nSCtypes |
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allocate(SCList%SCTypes(nSCTypes)) |
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nAtypes = getSize(atypes) |
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allocate(SCList%atidToSCType(nAtypes)) |
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SCList%atidToSCType = -1 |
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end if |
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|
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SCList%currentSCType = SCList%currentSCType + 1 |
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current = SCList%currentSCType |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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SCList%atidToSCType(myATID) = current |
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|
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|
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SCList%SCTypes(current)%atid = c_ident |
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SCList%SCTypes(current)%alpha = alpha |
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SCList%SCTypes(current)%c = c |
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SCList%SCTypes(current)%m = m |
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SCList%SCTypes(current)%n = n |
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SCList%SCTypes(current)%epsilon = epsilon |
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end subroutine newSCtype |
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|
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|
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subroutine destroySCTypes() |
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if (associated(SCList%SCtypes)) then |
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deallocate(SCList%SCTypes) |
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SCList%SCTypes=>null() |
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end if |
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if (associated(SCList%atidToSCtype)) then |
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deallocate(SCList%atidToSCtype) |
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SCList%atidToSCtype=>null() |
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end if |
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! Reset Capacity |
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SCList%nSCTypes = 0 |
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SCList%currentSCtype=0 |
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|
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end subroutine destroySCTypes |
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|
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function getSCCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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integer :: scID |
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real(kind=dp) :: cutValue |
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|
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scID = SCList%atidToSCType(atomID) |
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cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
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end function getSCCut |
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|
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subroutine createMixingMap() |
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integer :: nSCtypes, i, j, k |
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real ( kind = dp ) :: e1, e2, m1, m2, alpha1, alpha2, n1, n2 |
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real ( kind = dp ) :: epsilon, m, n, alpha, rCut, vCut, dr, r |
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real ( kind = dp ), dimension(np) :: rvals, vvals, phivals |
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|
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if (SCList%currentSCtype == 0) then |
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call handleError("SuttonChen", "No members in SCMap") |
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return |
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end if |
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|
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nSCtypes = SCList%nSCtypes |
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|
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if (.not. allocated(MixingMap)) then |
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allocate(MixingMap(nSCtypes, nSCtypes)) |
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endif |
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useGeometricDistanceMixing = usesGeometricDistanceMixing() |
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do i = 1, nSCtypes |
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|
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e1 = SCList%SCtypes(i)%epsilon |
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m1 = SCList%SCtypes(i)%m |
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n1 = SCList%SCtypes(i)%n |
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alpha1 = SCList%SCtypes(i)%alpha |
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|
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do j = 1, nSCtypes |
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|
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e2 = SCList%SCtypes(j)%epsilon |
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m2 = SCList%SCtypes(j)%m |
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n2 = SCList%SCtypes(j)%n |
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alpha2 = SCList%SCtypes(j)%alpha |
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|
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if (useGeometricDistanceMixing) then |
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alpha = sqrt(alpha1 * alpha2) ! SC formulation |
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else |
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alpha = 0.5_dp * (alpha1 + alpha2) ! Goddard formulation |
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endif |
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rcut = 2.0_dp * alpha |
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epsilon = sqrt(e1 * e2) |
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m = 0.5_dp*(m1+m2) |
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n = 0.5_dp*(n1+n2) |
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|
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dr = (rCut) / dble(np-1) |
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rvals(1) = 0.0_dp |
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vvals(1) = 0.0_dp |
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phivals(1) = 0.0_dp |
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|
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do k = 2, np |
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r = dble(k-1)*dr |
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rvals(k) = r |
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vvals(k) = epsilon*((alpha/r)**n) |
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phivals(k) = (alpha/r)**m |
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enddo |
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|
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vCut = epsilon*((alpha/rCut)**n) |
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|
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call newSpline(MixingMap(i,j)%V, rvals, vvals, .true.) |
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call newSpline(MixingMap(i,j)%phi, rvals, phivals, .true.) |
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|
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MixingMap(i,j)%epsilon = epsilon |
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MixingMap(i,j)%m = m |
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MixingMap(i,j)%n = n |
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MixingMap(i,j)%alpha = alpha |
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MixingMap(i,j)%rCut = rcut |
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MixingMap(i,j)%vCut = vCut |
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enddo |
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enddo |
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|
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haveMixingMap = .true. |
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|
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end subroutine createMixingMap |
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|
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|
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|
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subroutine setCutoffSC(rcut) |
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real(kind=dp) :: rcut |
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SC_rcut = rcut |
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end subroutine setCutoffSC |
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|
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|
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!! Calculates rho_r |
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subroutine calc_sc_prepair_rho(atom1, atom2, atid1, atid2, d, r, rijsq, rho_i_at_j, rho_j_at_i) |
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integer :: atom1, atom2, 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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! we don't use the derivatives, dummy variables |
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real( kind = dp) :: drho |
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integer :: sc_err |
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|
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integer :: myid_atom1 ! SC 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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if (.not.haveMixingMap) call createMixingMap() |
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haveMixingMap = .true. |
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|
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Myid_atom1 = SCList%atidtoSCtype(Atid1) |
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Myid_atom2 = SCList%atidtoSCtype(Atid2) |
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|
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call lookupUniformSpline(MixingMap(myid_atom1,myid_atom2)%phi, r, & |
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rho_i_at_j) |
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rho_j_at_i = rho_i_at_j |
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|
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end subroutine calc_sc_prepair_rho |
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|
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|
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!! Calculate the rho_a for all local atoms |
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subroutine calc_sc_preforce_Frho(nlocal, pot, particle_pot) |
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integer :: nlocal |
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real(kind=dp) :: pot |
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real(kind=dp), dimension(nlocal) :: particle_pot |
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integer :: i,j |
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integer :: atom |
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integer :: atype1 |
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integer :: atid1 |
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integer :: myid |
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|
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!! Calculate F(rho) and derivative |
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do atom = 1, nlocal |
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Myid = SCList%atidtoSctype(Atid(atom)) |
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! Myid is set to -1 for non SC atoms. |
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! Punt if we are a non-SC atom type. |
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if (Myid == -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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frho(atom) = - SCList%SCTypes(Myid)%c * & |
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SCList%SCTypes(Myid)%epsilon * sqrt(rho(atom)) |
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|
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dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
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end if |
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pot = pot + frho(atom) |
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particle_pot(atom) = particle_pot(atom) + frho(atom) |
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enddo |
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|
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end subroutine calc_sc_preforce_Frho |
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|
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!! Does Sutton-Chen pairwise Force calculation. |
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subroutine do_sc_pair(atom1, atom2, 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, do_pot) |
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!Arguments |
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integer, intent(in) :: atom1, atom2, 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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logical, intent(in) :: do_pot |
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|
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: dvpdr |
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real( kind = dp ) :: rhtmp, drhodr |
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real( kind = dp ) :: dudr |
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real( kind = dp ) :: Fx,Fy,Fz |
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real( kind = dp ) :: pot_temp, vptmp |
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real( kind = dp ) :: rcij, vcij |
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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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mytype_atom1 = SCList%atidToSCType(atid1) |
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mytype_atom2 = SCList%atidTOSCType(atid2) |
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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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rcij = MixingMap(mytype_atom1,mytype_atom2)%rCut |
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vcij = MixingMap(mytype_atom1,mytype_atom2)%vCut |
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|
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call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%phi, & |
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rij, rhtmp, drhodr) |
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|
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call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%V, & |
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rij, vptmp, dvpdr) |
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|
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dudr = drhodr*(dfrhodrho_i + dfrhodrho_j) + dvpdr |
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|
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pot_temp = vptmp - vcij |
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|
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vpair = vpair + pot_temp |
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|
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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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|
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if (do_pot) then |
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|
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! particle_pot is the difference between the full potential |
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! and the full potential without the presence of a particular |
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! particle (atom1). |
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! |
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! This reduces the density at other particle locations, so |
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! we need to recompute the density at atom2 assuming atom1 |
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! didn't contribute. This then requires recomputing the |
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! density functional for atom2 as well. |
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! |
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! Most of the particle_pot heavy lifting comes from the |
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! pair interaction, and will be handled by vpair. |
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|
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fshift_i = -SCList%SCTypes(mytype_atom1)%c * & |
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SCList%SCTypes(mytype_atom1)%epsilon * & |
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sqrt(rho_i-rhtmp) |
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fshift_j = -SCList%SCTypes(mytype_atom2)%c * & |
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SCList%SCTypes(mytype_atom2)%epsilon * & |
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sqrt(rho_j-rhtmp) |
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end if |
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|
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|
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pot = pot + pot_temp |
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|
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f1(1) = f1(1) + fx |
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f1(2) = f1(2) + fy |
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f1(3) = f1(3) + fz |
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|
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end subroutine do_sc_pair |
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end module suttonchen |
