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!! This Module Calculates forces due to SSD potential and VDW interactions |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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|
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!! This module contains the Public procedures: |
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|
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|
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!! Corresponds to the force field defined in ssd_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: ssd_FF.F90,v 1.1 2003-02-12 16:21:26 chuckv Exp $, $Date: 2003-02-12 16:21:26 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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module ssd_ff |
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use simulation |
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use definitions |
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use generic_atypes |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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|
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!! Number of lj_atypes in lj_atype_list |
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integer, save :: n_atypes = 0 |
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|
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!! Global list of lj atypes in simulation |
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type (ssd_atype), pointer :: ListHead => null() |
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type (ssd_atype), pointer :: ListTail => null() |
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|
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|
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!! LJ mixing array |
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type (ssd_atype), dimension(:,:), pointer :: Mixed => null() |
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|
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|
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!! Neighbor list and commom arrays |
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!! This should eventally get moved to a neighbor list type |
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integer, allocatable, dimension(:) :: point |
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integer, allocatable, dimension(:) :: list |
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integer, parameter :: listMultiplier = 80 |
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integer :: nListAllocs = 0 |
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integer, parameter :: maxListAllocs = 5 |
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|
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logical, save :: firstTime = .True. |
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|
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!! Atype identity pointer lists |
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#ifdef IS_MPI |
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!! Row lj_atype pointer list |
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type (ssd_identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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type (ssd_identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
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#else |
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type( ssd_identPtrList ), dimension(:), pointer :: identPtrList => null() |
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#endif |
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|
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|
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!! Logical has lj force field module been initialized? |
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logical, save :: isFFinit = .false. |
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|
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|
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!! Public methods and data |
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public :: new_ssd_atype |
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public :: do_SSD_ff |
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public :: getSSDForce |
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public :: init_ssdFF |
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contains |
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|
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!! Adds a new lj_atype to the list. |
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subroutine new_ssd_atype(ident,mass,epsilon,sigma,dipoleMoment,& |
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hasDipole,v0,w0,status) |
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real( kind = dp ), intent(in) :: mass |
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real( kind = dp ), intent(in) :: epsilon |
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real( kind = dp ), intent(in) :: sigma |
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real( kind = dp ), intent(in) :: dipoleMoment |
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logical :: hasDipole |
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real( kind = dp ), intent(in) :: w0 |
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real( kind = dp ), intent(in) :: v0 |
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integer, intent(in) :: ident |
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integer, intent(out) :: status |
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|
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type (ssd_atype), pointer :: newSSD_atype |
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integer :: alloc_error |
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integer :: atype_counter = 0 |
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integer :: alloc_size |
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integer :: err_stat |
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status = 0 |
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|
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|
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|
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! allocate a new atype |
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allocate(newSSD_atype,stat=alloc_error) |
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if (alloc_error /= 0 ) then |
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status = -1 |
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return |
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end if |
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|
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! assign our new lj_atype information |
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newSSD_atype%lj_parms%mass = mass |
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newSSD_atype%lj_parms%epsilon = epsilon |
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newSSD_atype%lj_parms%sigma = sigma |
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newSSD_atype%lj_parms%sigma2 = sigma * sigma |
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newSSD_atype%lj_parms%sigma6 = newLJ_atype%sigma2 * newLJ_atype%sigma2 & |
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* newLJ_atype%sigma2 |
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newSSD_atype%dipoleMoment = dipoleMoment |
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newSSD_atype&hasDipole = hasDipole |
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newSSD_atype%w0 = w0 |
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newSSD_atype%v0 = v0 |
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! assume that this atype will be successfully added |
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newSSD_atype%atype_ident = ident |
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newSSD_atype%atype_number = n_SSD_atypes + 1 |
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|
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call add_atype(newSSD_atype,ListHead,ListTail,err_stat) |
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if (err_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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n_ssd_atypes = n_ssd_atypes + 1 |
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|
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|
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end subroutine new_ssd_atype |
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|
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|
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subroutine init_ssdFF(nComponents,ident, status) |
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!! Number of components in ident array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: ident |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: Status |
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|
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integer :: alloc_stat |
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|
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integer :: thisStat |
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integer :: i |
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|
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integer :: myNode |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: identRow |
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integer, allocatable, dimension(:) :: identCol |
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integer :: nrow |
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integer :: ncol |
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#endif |
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status = 0 |
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|
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|
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|
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!! if were're not in MPI, we just update ljatypePtrList |
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#ifndef IS_MPI |
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call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
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if ( thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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!! Allocate pointer lists |
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allocate(point(nComponents),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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|
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allocate(list(nComponents*listMultiplier),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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|
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! if were're in MPI, we also have to worry about row and col lists |
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#else |
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|
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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!! Allocate temperary arrays to hold gather information |
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allocate(identRow(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(identCol(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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!! Gather idents into row and column idents |
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|
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call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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|
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|
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!! Create row and col pointer lists |
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|
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call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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!! free temporary ident arrays |
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if (allocated(identCol)) then |
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deallocate(identCol) |
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end if |
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if (allocated(identCol)) then |
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deallocate(identRow) |
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endif |
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|
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!! Allocate neighbor lists for mpi simulations. |
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if (.not. allocated(point)) then |
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allocate(point(nrow),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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|
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allocate(list(ncol*listMultiplier),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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else |
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deallocate(list) |
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deallocate(point) |
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allocate(point(nrow),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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|
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allocate(list(ncol*listMultiplier),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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endif |
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|
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#endif |
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|
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call createMixingList(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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isFFinit = .true. |
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|
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|
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end subroutine init_ssdFF |
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|
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|
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|
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subroutine createMixingList(status) |
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integer :: listSize |
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integer :: status |
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integer :: i |
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integer :: j |
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|
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integer :: outerCounter = 0 |
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integer :: innerCounter = 0 |
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type (lj_atype), pointer :: tmpPtrOuter => null() |
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type (lj_atype), pointer :: tmpPtrInner => null() |
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status = 0 |
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|
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listSize = getListLen(ListHead) |
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if (listSize == 0) then |
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status = -1 |
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return |
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end if |
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|
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|
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if (.not. associated(Mixed)) then |
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allocate(Mixed(listSize,listSize)) |
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else |
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status = -1 |
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return |
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end if |
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|
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|
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|
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tmpPtrOuter => ListHead |
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tmpPtrInner => tmpPtrOuter%next |
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do while (associated(tmpPtrOuter)) |
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outerCounter = outerCounter + 1 |
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! do self mixing rule |
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Mixed(outerCounter,outerCounter)%sigma = tmpPtrOuter%sigma |
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|
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Mixed(outerCounter,outerCounter)%sigma2 = Mixed(outerCounter,outerCounter)%sigma & |
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* Mixed(outerCounter,outerCounter)%sigma |
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|
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Mixed(outerCounter,outerCounter)%sigma6 = Mixed(outerCounter,outerCounter)%sigma2 & |
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* Mixed(outerCounter,outerCounter)%sigma2 & |
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* Mixed(outerCounter,outerCounter)%sigma2 |
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|
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Mixed(outerCounter,outerCounter)%epsilon = tmpPtrOuter%epsilon |
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|
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innerCounter = outerCounter + 1 |
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do while (associated(tmpPtrInner)) |
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|
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Mixed(outerCounter,innerCounter)%sigma = & |
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calcLJMix("sigma",tmpPtrOuter%sigma, & |
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tmpPtrInner%sigma) |
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|
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Mixed(outerCounter,innerCounter)%sigma2 = & |
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Mixed(outerCounter,innerCounter)%sigma & |
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* Mixed(outerCounter,innerCounter)%sigma |
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|
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Mixed(outerCounter,innerCounter)%sigma6 = & |
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Mixed(outerCounter,innerCounter)%sigma2 & |
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* Mixed(outerCounter,innerCounter)%sigma2 & |
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* Mixed(outerCounter,innerCounter)%sigma2 |
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|
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Mixed(outerCounter,innerCounter)%epsilon = & |
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calcLJMix("epsilon",tmpPtrOuter%epsilon, & |
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tmpPtrInner%epsilon) |
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Mixed(innerCounter,outerCounter)%sigma = Mixed(outerCounter,innerCounter)%sigma |
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Mixed(innerCounter,outerCounter)%sigma2 = Mixed(outerCounter,innerCounter)%sigma2 |
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Mixed(innerCounter,outerCounter)%sigma6 = Mixed(outerCounter,innerCounter)%sigma6 |
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Mixed(innerCounter,outerCounter)%epsilon = Mixed(outerCounter,innerCounter)%epsilon |
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|
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|
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tmpPtrInner => tmpPtrInner%next |
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innerCounter = innerCounter + 1 |
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end do |
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! advance pointers |
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tmpPtrOuter => tmpPtrOuter%next |
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if (associated(tmpPtrOuter)) then |
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tmpPtrInner => tmpPtrOuter%next |
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endif |
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|
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end do |
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|
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end subroutine createMixingList |
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|
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|
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|
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|
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|
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|
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|
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!! FORCE routine Calculates Lennard Jones forces. |
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!-------------------------------------------------------------> |
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subroutine do_ssd_ff(q,f,t,u,A,potE,do_pot) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Force array given to C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array given to C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Dipole unit vectors given to C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: u |
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|
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|
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|
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!! rotational array -- 9 element matrix |
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!! 1 - Axx |
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!! 2 - Axy |
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!! 3 - Axz |
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!! 4 - Ayx |
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!! 5 - Ayy |
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!! 6 - Ayz |
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!! 7 - Azx |
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!! 8 - Azy |
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!! 9 - Azz |
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real( kind = dp ), dimension(9,getNlocal()) :: A |
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|
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real ( kind = dp ) :: potE |
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logical ( kind = 2) :: do_pot |
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|
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type(ssd_atype), pointer :: Atype_i |
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type(ssd_atype), pointer :: Atype_j |
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|
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|
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!! Force from SSD due to (ndim,i-j(1) and j-i(2)) |
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real( kind = dp ), dimension(3,2) :: fl_ij_ji = 0.0_dp |
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!! Torsion from SSD due to (ndim,i-j(1) and j-i(2)) |
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real( kind = dp ), dimension(3,2) :: tl_ij_ji = 0.0_dp |
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|
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#ifdef IS_MPI |
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real( kind = DP ), dimension(3,getNcol(plan_col)) :: efr = 0.0_dp |
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real( kind = DP ) :: pot_local = 0.0_dp |
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#else |
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real( kind = DP ), dimension(3,getNlocal()) :: efr = 0.0_dp |
| 406 |
#endif |
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|
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!! Local arrays needed for MPI |
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#ifdef IS_MPI |
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!! Position arrays |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
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|
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!! Rotational Arrays -- note 9 element matrix same layout as A |
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real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
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real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
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|
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!! Force Arrays |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
| 421 |
real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp |
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!! Torsion arrays |
| 423 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
| 424 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
| 425 |
real(kind = dp), dimension(3,getNlocal()) :: tMPITemp = 0.0_dp |
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|
| 427 |
|
| 428 |
|
| 429 |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
| 430 |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
| 431 |
|
| 432 |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
| 433 |
#endif |
| 434 |
|
| 435 |
real( kind = DP ) :: pe = 0.0_dp |
| 436 |
logical :: update_nlist |
| 437 |
|
| 438 |
|
| 439 |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 440 |
integer :: nlist |
| 441 |
integer :: j_start |
| 442 |
integer :: tag_i,tag_j |
| 443 |
real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 444 |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
| 445 |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
| 446 |
|
| 447 |
! a rig that need to be fixed. |
| 448 |
#ifdef IS_MPI |
| 449 |
logical :: newtons_thrd = .true. |
| 450 |
real( kind = dp ) :: pe_local = 0.0_dp |
| 451 |
#endif |
| 452 |
integer :: nrow |
| 453 |
integer :: ncol |
| 454 |
integer :: nlocal |
| 455 |
|
| 456 |
|
| 457 |
|
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|
| 459 |
! Make sure we are properly initialized. |
| 460 |
if (.not. isljFFInit) then |
| 461 |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 462 |
return |
| 463 |
endif |
| 464 |
#ifdef IS_MPI |
| 465 |
if (.not. isMPISimSet()) then |
| 466 |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 467 |
return |
| 468 |
endif |
| 469 |
#endif |
| 470 |
|
| 471 |
!! initialize local variables |
| 472 |
nlocal = getNlocal() |
| 473 |
call getRcut(rcut,rcut2=rcutsq) |
| 474 |
call getRlist(rlist,rlistsq) |
| 475 |
|
| 476 |
#ifndef IS_MPI |
| 477 |
nrow = nlocal - 1 |
| 478 |
ncol = nlocal |
| 479 |
#else |
| 480 |
nrow = getNrow(plan_row) |
| 481 |
ncol = getNcol(plan_col) |
| 482 |
j_start = 1 |
| 483 |
#endif |
| 484 |
|
| 485 |
|
| 486 |
!! See if we need to update neighbor lists |
| 487 |
call check(q,update_nlist) |
| 488 |
if (firstTime) then |
| 489 |
update_nlist = .true. |
| 490 |
firstTime = .false. |
| 491 |
endif |
| 492 |
|
| 493 |
|
| 494 |
!--------------WARNING........................... |
| 495 |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 496 |
! Zeroing them here could delete previously computed |
| 497 |
! Forces. |
| 498 |
!------------------------------------------------ |
| 499 |
#ifndef IS_MPI |
| 500 |
! nloops = nloops + 1 |
| 501 |
pe = 0.0E0_DP |
| 502 |
|
| 503 |
#else |
| 504 |
fRow = 0.0E0_DP |
| 505 |
fCol = 0.0E0_DP |
| 506 |
|
| 507 |
pe_local = 0.0E0_DP |
| 508 |
|
| 509 |
eRow = 0.0E0_DP |
| 510 |
eCol = 0.0E0_DP |
| 511 |
eTemp = 0.0E0_DP |
| 512 |
#endif |
| 513 |
efr = 0.0E0_DP |
| 514 |
|
| 515 |
|
| 516 |
#ifdef IS_MPI |
| 517 |
! communicate local MPI position arrays into row and column arrays. |
| 518 |
call gather(q,qRow,plan_row3d) |
| 519 |
call gather(q,qCol,plan_col3d) |
| 520 |
! communicate local MPI Rotational Array into row and column arrays. |
| 521 |
call gather(A,ARow,plan_row_Rotation) |
| 522 |
call gather(A,ACol,plan_col_Rotation) |
| 523 |
#endif |
| 524 |
|
| 525 |
|
| 526 |
if (update_nlist) then |
| 527 |
|
| 528 |
! save current configuration, contruct neighbor list, |
| 529 |
! and calculate forces |
| 530 |
call save_nlist(q) |
| 531 |
|
| 532 |
nlist = 0 |
| 533 |
|
| 534 |
|
| 535 |
|
| 536 |
do i = 1, nrow |
| 537 |
point(i) = nlist + 1 |
| 538 |
#ifdef IS_MPI |
| 539 |
Atype_i => identPtrListRow(i)%this |
| 540 |
tag_i = tagRow(i) |
| 541 |
rxi = qRow(1,i) |
| 542 |
ryi = qRow(2,i) |
| 543 |
rzi = qRow(3,i) |
| 544 |
#else |
| 545 |
Atype_i => identPtrList(i)%this |
| 546 |
j_start = i + 1 |
| 547 |
rxi = q(1,i) |
| 548 |
ryi = q(2,i) |
| 549 |
rzi = q(3,i) |
| 550 |
#endif |
| 551 |
|
| 552 |
inner: do j = j_start, ncol |
| 553 |
#ifdef IS_MPI |
| 554 |
! Assign identity pointers and tags |
| 555 |
Atype_j => identPtrListColumn(j)%this |
| 556 |
tag_j = tagColumn(j) |
| 557 |
if (newtons_thrd) then |
| 558 |
if (tag_i <= tag_j) then |
| 559 |
if (mod(tag_i + tag_j,2) == 0) cycle inner |
| 560 |
else |
| 561 |
if (mod(tag_i + tag_j,2) == 1) cycle inner |
| 562 |
endif |
| 563 |
endif |
| 564 |
|
| 565 |
rxij = wrap(rxi - qCol(1,j), 1) |
| 566 |
ryij = wrap(ryi - qCol(2,j), 2) |
| 567 |
rzij = wrap(rzi - qCol(3,j), 3) |
| 568 |
#else |
| 569 |
Atype_j => identPtrList(j)%this |
| 570 |
rxij = wrap(rxi - q(1,j), 1) |
| 571 |
ryij = wrap(ryi - q(2,j), 2) |
| 572 |
rzij = wrap(rzi - q(3,j), 3) |
| 573 |
|
| 574 |
#endif |
| 575 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 576 |
|
| 577 |
#ifdef IS_MPI |
| 578 |
if (rijsq <= rlistsq .AND. & |
| 579 |
tag_j /= tag_i) then |
| 580 |
#else |
| 581 |
|
| 582 |
if (rijsq < rlistsq) then |
| 583 |
#endif |
| 584 |
|
| 585 |
nlist = nlist + 1 |
| 586 |
if (nlist > size(list)) then |
| 587 |
!! "Change how nlist size is done" |
| 588 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size" |
| 589 |
endif |
| 590 |
list(nlist) = j |
| 591 |
|
| 592 |
|
| 593 |
if (rijsq < rcutsq) then |
| 594 |
|
| 595 |
r = dsqrt(rijsq) |
| 596 |
|
| 597 |
call getLJPot(r,pot,dudr,Atype_i,type_j) |
| 598 |
|
| 599 |
#ifdef IS_MPI |
| 600 |
eRow(i) = eRow(i) + pot*0.5 |
| 601 |
eCol(i) = eCol(i) + pot*0.5 |
| 602 |
#else |
| 603 |
pe = pe + pot |
| 604 |
#endif |
| 605 |
|
| 606 |
efr(1,j) = -rxij |
| 607 |
efr(2,j) = -ryij |
| 608 |
efr(3,j) = -rzij |
| 609 |
|
| 610 |
do dim = 1, 3 |
| 611 |
|
| 612 |
|
| 613 |
drdx1 = efr(dim,j) / r |
| 614 |
ftmp = dudr * drdx1 |
| 615 |
|
| 616 |
|
| 617 |
#ifdef IS_MPI |
| 618 |
fCol(dim,j) = fCol(dim,j) - ftmp |
| 619 |
fRow(dim,i) = fRow(dim,i) + ftmp |
| 620 |
#else |
| 621 |
|
| 622 |
f(dim,j) = f(dim,j) - ftmp |
| 623 |
f(dim,i) = f(dim,i) + ftmp |
| 624 |
|
| 625 |
#endif |
| 626 |
enddo |
| 627 |
endif |
| 628 |
endif |
| 629 |
enddo inner |
| 630 |
enddo |
| 631 |
|
| 632 |
#ifdef IS_MPI |
| 633 |
point(nrow + 1) = nlist + 1 |
| 634 |
#else |
| 635 |
point(natoms) = nlist + 1 |
| 636 |
#endif |
| 637 |
|
| 638 |
else |
| 639 |
|
| 640 |
! use the list to find the neighbors |
| 641 |
do i = 1, nrow |
| 642 |
JBEG = POINT(i) |
| 643 |
JEND = POINT(i+1) - 1 |
| 644 |
! check thiat molecule i has neighbors |
| 645 |
if (jbeg .le. jend) then |
| 646 |
#ifdef IS_MPI |
| 647 |
Atype_i => identPtrListRow(i)%this |
| 648 |
rxi = qRow(1,i) |
| 649 |
ryi = qRow(2,i) |
| 650 |
rzi = qRow(3,i) |
| 651 |
#else |
| 652 |
Atype_i => identPtrList(i)%this |
| 653 |
rxi = q(1,i) |
| 654 |
ryi = q(2,i) |
| 655 |
rzi = q(3,i) |
| 656 |
#endif |
| 657 |
do jnab = jbeg, jend |
| 658 |
j = list(jnab) |
| 659 |
#ifdef IS_MPI |
| 660 |
Atype_j = identPtrListColumn(j)%this |
| 661 |
rxij = wrap(rxi - qCol(1,j), 1) |
| 662 |
ryij = wrap(ryi - qCol(2,j), 2) |
| 663 |
rzij = wrap(rzi - qCol(3,j), 3) |
| 664 |
#else |
| 665 |
Atype_j = identPtrList(j)%this |
| 666 |
rxij = wrap(rxi - q(1,j), 1) |
| 667 |
ryij = wrap(ryi - q(2,j), 2) |
| 668 |
rzij = wrap(rzi - q(3,j), 3) |
| 669 |
#endif |
| 670 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 671 |
|
| 672 |
if (rijsq < rcutsq) then |
| 673 |
|
| 674 |
r = dsqrt(rijsq) |
| 675 |
|
| 676 |
call getSSDPot(r,pot,dudr,Atype_i,Atype_j) |
| 677 |
#ifdef IS_MPI |
| 678 |
eRow(i) = eRow(i) + pot*0.5 |
| 679 |
eCol(i) = eCol(i) + pot*0.5 |
| 680 |
#else |
| 681 |
pe = pe + pot |
| 682 |
#endif |
| 683 |
|
| 684 |
|
| 685 |
efr(1,j) = -rxij |
| 686 |
efr(2,j) = -ryij |
| 687 |
efr(3,j) = -rzij |
| 688 |
|
| 689 |
do dim = 1, 3 |
| 690 |
|
| 691 |
drdx1 = efr(dim,j) / r |
| 692 |
ftmp = dudr * drdx1 |
| 693 |
#ifdef IS_MPI |
| 694 |
fCol(dim,j) = fCol(dim,j) - ftmp |
| 695 |
fRow(dim,i) = fRow(dim,i) + ftmp |
| 696 |
#else |
| 697 |
f(dim,j) = f(dim,j) - ftmp |
| 698 |
f(dim,i) = f(dim,i) + ftmp |
| 699 |
#endif |
| 700 |
enddo |
| 701 |
endif |
| 702 |
enddo |
| 703 |
endif |
| 704 |
enddo |
| 705 |
endif |
| 706 |
|
| 707 |
|
| 708 |
|
| 709 |
#ifdef IS_MPI |
| 710 |
!!distribute forces |
| 711 |
|
| 712 |
call scatter(fRow,f,plan_row3d) |
| 713 |
|
| 714 |
call scatter(fCol,fMPITemp,plan_col3d) |
| 715 |
|
| 716 |
do i = 1,nlocal |
| 717 |
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
| 718 |
end do |
| 719 |
|
| 720 |
|
| 721 |
|
| 722 |
if (do_pot) then |
| 723 |
! scatter/gather pot_row into the members of my column |
| 724 |
call scatter(eRow,eTemp,plan_row) |
| 725 |
|
| 726 |
! scatter/gather pot_local into all other procs |
| 727 |
! add resultant to get total pot |
| 728 |
do i = 1, nlocal |
| 729 |
pe_local = pe_local + eTemp(i) |
| 730 |
enddo |
| 731 |
if (newtons_thrd) then |
| 732 |
eTemp = 0.0E0_DP |
| 733 |
call scatter(eCol,eTemp,plan_col) |
| 734 |
do i = 1, nlocal |
| 735 |
pe_local = pe_local + eTemp(i) |
| 736 |
enddo |
| 737 |
endif |
| 738 |
pe = pe_local |
| 739 |
endif |
| 740 |
|
| 741 |
#endif |
| 742 |
|
| 743 |
potE = pe |
| 744 |
|
| 745 |
end subroutine do_ssd_ff |
| 746 |
|
| 747 |
|
| 748 |
|
| 749 |
!! This routine does only the sticky portion of the SSD potential |
| 750 |
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
| 751 |
!! The Lennard-Jones and dipolar interaction must be handled separately. |
| 752 |
|
| 753 |
!! We assume that the rotation matrices have already been calculated |
| 754 |
!! and placed in the A(9, max_mol) array. |
| 755 |
|
| 756 |
!! i and j are pointers to the two SSD molecules, while atom1 and |
| 757 |
!! atom2 are the pointers to the location of the atoms in the force |
| 758 |
!! and position arrays. These are both necessary since the rotation |
| 759 |
!! matrix is a property of the molecule, while the force is acting on |
| 760 |
!! the atom. The indexing of atoms and molecules is not necessarily |
| 761 |
!! the same in simulations of mixtures. |
| 762 |
|
| 763 |
! subroutine getSSDSticky(natoms, i, j, atom1, atom2, dx, dy, dz, rij, pot, r2, & |
| 764 |
! flx, fly, flz, tlx, tly, tlz, a) |
| 765 |
subroutine getSSDSticky(r,r_ij,r__2,a,fl_ij,tl_ij,pot) |
| 766 |
|
| 767 |
!! Position vector between particle i and particle j |
| 768 |
real( kind = dp ) :: r |
| 769 |
!! Components of position vector between particle i and particle j |
| 770 |
real( kind = dp), dimension(3) :: r_ij |
| 771 |
!! Position vector squared |
| 772 |
real( kind = dp ) :: r__2 |
| 773 |
!! Rotation matrix |
| 774 |
real( kind = dp ), dimension(:,:) :: a |
| 775 |
|
| 776 |
!! force |
| 777 |
|
| 778 |
|
| 779 |
integer :: i, j, atom1, atom2, natoms |
| 780 |
double precision dx, dy, dz, rij, pot, r2 |
| 781 |
double precision, dimension(natoms) ::flx, fly, flz, tlx, tly, tlz |
| 782 |
double precision, dimension(9,natoms):: a |
| 783 |
|
| 784 |
|
| 785 |
double precision xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 786 |
double precision r3, r5, r6, s, sp, dsdr, dspdr |
| 787 |
double precision wi, wj, w, wip, wjp, wp |
| 788 |
double precision dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
| 789 |
double precision dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
| 790 |
double precision dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
| 791 |
double precision dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
| 792 |
double precision zif, zis, zjf, zjs, uglyi, uglyj |
| 793 |
double precision drdx, drdy, drdz |
| 794 |
double precision txi, tyi, tzi, txj, tyj, tzj |
| 795 |
double precision fxii, fyii, fzii, fxjj, fyjj, fzjj |
| 796 |
double precision fxij, fyij, fzij, fxji, fyji, fzji |
| 797 |
|
| 798 |
|
| 799 |
! Use molecular positions, since the SSD model has only one atom, and the |
| 800 |
! rotation matrix is for the molecule itself: |
| 801 |
|
| 802 |
r3 = r2*rij |
| 803 |
r5 = r3*r2 |
| 804 |
|
| 805 |
drdx = dx / rij |
| 806 |
drdy = dy / rij |
| 807 |
drdz = dz / rij |
| 808 |
|
| 809 |
! rotate the inter-particle separation into the two different |
| 810 |
! body-fixed coordinate systems: |
| 811 |
|
| 812 |
xi = a(1,i)*dx + a(2,i)*dy + a(3,i)*dz |
| 813 |
yi = a(4,i)*dx + a(5,i)*dy + a(6,i)*dz |
| 814 |
zi = a(7,i)*dx + a(8,i)*dy + a(9,i)*dz |
| 815 |
|
| 816 |
! negative sign because this is the vector from j to i: |
| 817 |
|
| 818 |
xj = -(a(1,j)*dx + a(2,j)*dy + a(3,j)*dz) |
| 819 |
yj = -(a(4,j)*dx + a(5,j)*dy + a(6,j)*dz) |
| 820 |
zj = -(a(7,j)*dx + a(8,j)*dy + a(9,j)*dz) |
| 821 |
|
| 822 |
xi2 = xi*xi |
| 823 |
yi2 = yi*yi |
| 824 |
zi2 = zi*zi |
| 825 |
|
| 826 |
xj2 = xj*xj |
| 827 |
yj2 = yj*yj |
| 828 |
zj2 = zj*zj |
| 829 |
|
| 830 |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
| 831 |
|
| 832 |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
| 833 |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
| 834 |
w = wi+wj |
| 835 |
|
| 836 |
zif = zi/rij - 0.6d0 |
| 837 |
zis = zi/rij + 0.8d0 |
| 838 |
|
| 839 |
zjf = zj/rij - 0.6d0 |
| 840 |
zjs = zj/rij + 0.8d0 |
| 841 |
|
| 842 |
wip = zif*zif*zis*zis - SSD_w0 |
| 843 |
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
| 844 |
wp = wip + wjp |
| 845 |
|
| 846 |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
| 847 |
|
| 848 |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
| 849 |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
| 850 |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
| 851 |
|
| 852 |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
| 853 |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
| 854 |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
| 855 |
|
| 856 |
uglyi = zif*zif*zis + zif*zis*zis |
| 857 |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
| 858 |
|
| 859 |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
| 860 |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
| 861 |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
| 862 |
|
| 863 |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
| 864 |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
| 865 |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
| 866 |
|
| 867 |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
| 868 |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
| 869 |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
| 870 |
|
| 871 |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
| 872 |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
| 873 |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
| 874 |
|
| 875 |
dwipdux = 2.0d0*yi*uglyi/rij |
| 876 |
dwipduy = -2.0d0*xi*uglyi/rij |
| 877 |
dwipduz = 0.0d0 |
| 878 |
|
| 879 |
dwjpdux = 2.0d0*yj*uglyj/rij |
| 880 |
dwjpduy = -2.0d0*xj*uglyj/rij |
| 881 |
dwjpduz = 0.0d0 |
| 882 |
|
| 883 |
! do the torques first since they are easy: |
| 884 |
! remember that these are still in the body fixed axes |
| 885 |
|
| 886 |
txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
| 887 |
tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
| 888 |
tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
| 889 |
|
| 890 |
txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
| 891 |
tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
| 892 |
tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
| 893 |
|
| 894 |
! go back to lab frame using transpose of rotation matrix: |
| 895 |
|
| 896 |
tlx(atom1) = tlx(atom1) + a(1,i)*txi + a(4,i)*tyi + a(7,i)*tzi |
| 897 |
tly(atom1) = tly(atom1) + a(2,i)*txi + a(5,i)*tyi + a(8,i)*tzi |
| 898 |
tlz(atom1) = tlz(atom1) + a(3,i)*txi + a(6,i)*tyi + a(9,i)*tzi |
| 899 |
|
| 900 |
tlx(atom2) = tlx(atom2) + a(1,j)*txj + a(4,j)*tyj + a(7,j)*tzj |
| 901 |
tly(atom2) = tly(atom2) + a(2,j)*txj + a(5,j)*tyj + a(8,j)*tzj |
| 902 |
tlz(atom2) = tlz(atom2) + a(3,j)*txj + a(6,j)*tyj + a(9,j)*tzj |
| 903 |
|
| 904 |
! Now, on to the forces: |
| 905 |
|
| 906 |
! first rotate the i terms back into the lab frame: |
| 907 |
|
| 908 |
fxii = a(1,i)*(s*dwidx+sp*dwipdx) + & |
| 909 |
a(4,i)*(s*dwidy+sp*dwipdy) + & |
| 910 |
a(7,i)*(s*dwidz+sp*dwipdz) |
| 911 |
fyii = a(2,i)*(s*dwidx+sp*dwipdx) + & |
| 912 |
a(5,i)*(s*dwidy+sp*dwipdy) + & |
| 913 |
a(8,i)*(s*dwidz+sp*dwipdz) |
| 914 |
fzii = a(3,i)*(s*dwidx+sp*dwipdx) + & |
| 915 |
a(6,i)*(s*dwidy+sp*dwipdy) + & |
| 916 |
a(9,i)*(s*dwidz+sp*dwipdz) |
| 917 |
|
| 918 |
fxij = -fxii |
| 919 |
fyij = -fyii |
| 920 |
fzij = -fzii |
| 921 |
|
| 922 |
fxjj = a(1,j)*(s*dwjdx+sp*dwjpdx) + & |
| 923 |
a(4,j)*(s*dwjdy+sp*dwjpdy) + & |
| 924 |
a(7,j)*(s*dwjdz+sp*dwjpdz) |
| 925 |
fyjj = a(2,j)*(s*dwjdx+sp*dwjpdx) + & |
| 926 |
a(5,j)*(s*dwjdy+sp*dwjpdy) + & |
| 927 |
a(8,j)*(s*dwjdz+sp*dwjpdz) |
| 928 |
fzjj = a(3,j)*(s*dwjdx+sp*dwjpdx)+ & |
| 929 |
a(6,j)*(s*dwjdy+sp*dwjpdy) + & |
| 930 |
a(9,j)*(s*dwjdz+sp*dwjpdz) |
| 931 |
|
| 932 |
fxji = -fxjj |
| 933 |
fyji = -fyjj |
| 934 |
fzji = -fzjj |
| 935 |
|
| 936 |
! now assemble these with the radial-only terms: |
| 937 |
|
| 938 |
flx(atom1) = flx(atom1) + 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + & |
| 939 |
fxii + fxji) |
| 940 |
fly(atom1) = fly(atom1) + 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + & |
| 941 |
fyii + fyji) |
| 942 |
flz(atom1) = flz(atom1) + 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + & |
| 943 |
fzii + fzji) |
| 944 |
|
| 945 |
flx(atom2) = flx(atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + & |
| 946 |
fxjj + fxij) |
| 947 |
fly(atom2) = fly(atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + & |
| 948 |
fyjj + fyij) |
| 949 |
flz(atom2) = flz(atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + & |
| 950 |
fzjj + fzij) |
| 951 |
|
| 952 |
end subroutine getSSDSticky |
| 953 |
|
| 954 |
!! calculates the switching functions and their derivatives for a given |
| 955 |
subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
| 956 |
|
| 957 |
|
| 958 |
! value of r |
| 959 |
|
| 960 |
double precision r, s, sp, dsdr, dspdr |
| 961 |
double precision rl, ru, rup |
| 962 |
! distances are in angstroms |
| 963 |
parameter(rl = 2.75d0, ru = 3.35d0, rup = 4.0d0) |
| 964 |
|
| 965 |
if (r.lt.rl) then |
| 966 |
s = 1.0d0 |
| 967 |
sp = 1.0d0 |
| 968 |
dsdr = 0.0d0 |
| 969 |
dspdr = 0.0d0 |
| 970 |
elseif (r.gt.rup) then |
| 971 |
s = 0.0d0 |
| 972 |
sp = 0.0d0 |
| 973 |
dsdr = 0.0d0 |
| 974 |
dspdr = 0.0d0 |
| 975 |
else |
| 976 |
sp = ((rup + 2.0d0*r - 3.0d0*rl) * (rup-r)**2)/((rup - rl)**3) |
| 977 |
dspdr = 6.0d0*(r-rup)*(r-rl)/((rup - rl)**3) |
| 978 |
|
| 979 |
if (r.gt.ru) then |
| 980 |
s = 0.0d0 |
| 981 |
dsdr = 0.0d0 |
| 982 |
else |
| 983 |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2)/((ru - rl)**3) |
| 984 |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
| 985 |
endif |
| 986 |
endif |
| 987 |
|
| 988 |
return |
| 989 |
end subroutine calc_sw_fnc |
| 990 |
|
| 991 |
|
| 992 |
|
| 993 |
|
| 994 |
|
| 995 |
|
| 996 |
|
| 997 |
|
| 998 |
|
| 999 |
!! Calculates the mixing for sigma or epslon based on character string for initialzition of mixing array. |
| 1000 |
function calcMix(thisParam,param1,param2,status) result(myMixParam) |
| 1001 |
character(len=*) :: thisParam |
| 1002 |
real(kind = dp) :: param1 |
| 1003 |
real(kind = dp) :: param2 |
| 1004 |
real(kind = dp ) :: myMixParam |
| 1005 |
integer, optional :: status |
| 1006 |
|
| 1007 |
|
| 1008 |
myMixParam = 0.0_dp |
| 1009 |
|
| 1010 |
if (present(status)) status = 0 |
| 1011 |
|
| 1012 |
select case (thisParam) |
| 1013 |
|
| 1014 |
case ("sigma") |
| 1015 |
myMixParam = 0.5_dp * (param1 + param2) |
| 1016 |
case ("epsilon") |
| 1017 |
myMixParam = sqrt(param1 * param2) |
| 1018 |
case default |
| 1019 |
status = -1 |
| 1020 |
end select |
| 1021 |
|
| 1022 |
end function calcMix |
| 1023 |
|
| 1024 |
|
| 1025 |
|
| 1026 |
|
| 1027 |
|
| 1028 |
|
| 1029 |
end module lj_ff |
