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module eam |
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use definitions, ONLY : DP,default_error |
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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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#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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logical, save :: EAM_FF_initialized = .false. |
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integer, save :: EAM_Mixing_Policy |
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real(kind = dp), save :: EAM_rcut |
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real(kind = dp), save :: EAM_rcut_orig |
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character(len = statusMsgSize) :: errMesg |
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integer :: eam_err |
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character(len = 200) :: errMsg |
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character(len=*), parameter :: RoutineName = "EAM MODULE" |
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!! Logical that determines if eam arrays should be zeroed |
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logical :: cleanme = .true. |
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logical :: nmflag = .false. |
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type, private :: EAMtype |
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integer :: eam_atype |
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real( kind = DP ) :: eam_dr |
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integer :: eam_nr |
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integer :: eam_nrho |
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real( kind = DP ) :: eam_lattice |
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real( kind = DP ) :: eam_drho |
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real( kind = DP ) :: eam_rcut |
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integer :: eam_atype_map |
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real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
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real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
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end type EAMtype |
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!! Arrays for derivatives used in force calculation |
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real( kind = dp), dimension(:), allocatable :: frho |
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real( kind = dp), dimension(:), allocatable :: rho |
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real( kind = dp), dimension(:), allocatable :: dfrhodrho |
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real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
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!! Arrays for MPI storage |
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#ifdef IS_MPI |
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real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
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real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
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real( kind = dp), dimension(:), allocatable :: frho_row |
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real( kind = dp), dimension(:), allocatable :: frho_col |
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real( kind = dp), dimension(:), allocatable :: rho_row |
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real( kind = dp), dimension(:), allocatable :: rho_col |
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real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col |
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real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row |
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#endif |
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type, private :: EAMTypeList |
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integer :: n_eam_types = 0 |
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integer :: currentAddition = 0 |
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type (EAMtype), pointer :: EAMParams(:) => null() |
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end type EAMTypeList |
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type (eamTypeList) :: EAMList |
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!! standard eam stuff |
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public :: init_EAM_FF |
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! public :: EAM_new_rcut |
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public :: do_eam_pair |
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public :: newEAMtype |
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public :: calc_eam_prepair_rho |
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public :: calc_eam_preforce_Frho |
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contains |
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subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
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eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
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eam_ident,status) |
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real (kind = dp ) :: lattice_constant |
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integer :: eam_nrho |
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real (kind = dp ) :: eam_drho |
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integer :: eam_nr |
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real (kind = dp ) :: eam_dr |
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real (kind = dp ) :: rcut |
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real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
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real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
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real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
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integer :: eam_ident |
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integer :: status |
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integer :: nAtypes |
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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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type (EAMtype), pointer :: makeEamtype => null() |
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status = 0 |
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!! Assume that atypes has already been set and get the total number of types in atypes |
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!! Also assume that every member of atypes is a EAM model. |
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! check to see if this is the first time into |
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if (.not.associated(EAMList%EAMParams)) then |
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call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
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EAMList%n_eam_types = nAtypes |
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allocate(EAMList%EAMParams(nAtypes)) |
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end if |
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EAMList%currentAddition = EAMList%currentAddition + 1 |
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current = EAMList%currentAddition |
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call allocate_EAMType(eam_nrho,eam_nr,makeEamtype,stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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makeEamtype => EAMList%EAMParams(current) |
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! this is a possible bug, we assume a correspondence between the vector atypes and |
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! EAMAtypes |
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EAMList%EAMParams(current)%eam_atype = eam_ident |
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EAMList%EAMParams(current)%eam_lattice = lattice_constant |
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EAMList%EAMParams(current)%eam_nrho = eam_nrho |
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EAMList%EAMParams(current)%eam_drho = eam_drho |
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EAMList%EAMParams(current)%eam_nr = eam_nr |
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EAMList%EAMParams(current)%eam_rcut = rcut |
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EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
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EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
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EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
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end subroutine newEAMtype |
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subroutine init_EAM_FF(status) |
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integer :: status |
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integer :: i,j |
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real(kind=dp) :: current_rcut_max |
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integer :: alloc_stat |
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integer :: number_r, number_rho |
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do i = 1, EAMList%currentAddition |
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EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
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real(EAMList%EAMParams(i)%eam_nr,kind=dp)* & |
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EAMList%EAMParams(i)%eam_dr |
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EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = & |
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real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* & |
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EAMList%EAMParams(i)%eam_drho |
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! convert from eV to kcal / mol: |
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EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
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! precompute the pair potential and get it into kcal / mol: |
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EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP |
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do j = 2, EAMList%EAMParams(i)%eam_nr |
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EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
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EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
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enddo |
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end do |
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do i = 1, EAMList%currentAddition |
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number_r = EAMList%EAMParams(i)%eam_nr |
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number_rho = EAMList%EAMParams(i)%eam_nrho |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_rho_r, & |
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EAMList%EAMParams(i)%eam_rho_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_Z_r, & |
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EAMList%EAMParams(i)%eam_Z_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
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EAMList%EAMParams(i)%eam_F_rho, & |
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EAMList%EAMParams(i)%eam_F_rho_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
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EAMList%EAMParams(i)%eam_phi_r, & |
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EAMList%EAMParams(i)%eam_phi_r_pp, & |
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0.0E0_DP, 0.0E0_DP, 'N') |
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enddo |
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current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
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!! find the smallest rcut for any eam atype |
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do i = 2, EAMList%currentAddition |
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current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
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end do |
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EAM_rcut = current_rcut_max |
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EAM_rcut_orig = current_rcut_max |
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! do i = 1, EAMList%currentAddition |
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! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
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! end do |
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!! Allocate arrays for force calculation |
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call allocateEAM(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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end subroutine init_EAM_FF |
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!! routine checks to see if array is allocated, deallocates array if allocated |
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!! and then creates the array to the required size |
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subroutine allocateEAM(status) |
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integer, intent(out) :: status |
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integer :: nlocal |
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#ifdef IS_MPI |
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integer :: nrow |
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integer :: ncol |
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#endif |
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integer :: alloc_stat |
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nlocal = getNlocal() |
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#ifdef IS_MPI |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#endif |
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if (allocated(frho)) deallocate(frho) |
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allocate(frho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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if (allocated(rho)) deallocate(rho) |
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allocate(rho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
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allocate(dfrhodrho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
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allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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return |
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end if |
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#ifdef IS_MPI |
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if (allocated(frho_row)) deallocate(frho_row) |
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allocate(frho_row(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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end if |
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if (allocated(rho_row)) deallocate(rho_row) |
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allocate(rho_row(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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end if |
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if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
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allocate(dfrhodrho_row(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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end if |
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if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
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allocate(d2frhodrhodrho_row(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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end if |
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! Now do column arrays |
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if (allocated(frho_col)) deallocate(frho_col) |
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allocate(frho_col(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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end if |
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if (allocated(rho_col)) deallocate(rho_col) |
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allocate(rho_col(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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end if |
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if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
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allocate(dfrhodrho_col(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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end if |
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if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
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allocate(d2frhodrhodrho_col(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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end if |
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#endif |
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end subroutine allocateEAM |
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subroutine clean_EAM() |
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! clean non-IS_MPI first |
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frho = 0.0_dp |
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|
|
rho = 0.0_dp |
344 |
|
|
dfrhodrho = 0.0_dp |
345 |
|
|
! clean MPI if needed |
346 |
chuckv |
648 |
#ifdef IS_MPI |
347 |
chuckv |
631 |
frho_row = 0.0_dp |
348 |
|
|
frho_col = 0.0_dp |
349 |
|
|
rho_row = 0.0_dp |
350 |
|
|
rho_col = 0.0_dp |
351 |
|
|
dfrhodrho_row = 0.0_dp |
352 |
|
|
dfrhodrho_col = 0.0_dp |
353 |
chuckv |
492 |
#endif |
354 |
chuckv |
631 |
end subroutine clean_EAM |
355 |
chuckv |
492 |
|
356 |
|
|
|
357 |
|
|
|
358 |
chuckv |
631 |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
359 |
|
|
integer, intent(in) :: eam_n_rho |
360 |
|
|
integer, intent(in) :: eam_n_r |
361 |
|
|
type (EAMType), pointer :: thisEAMType |
362 |
|
|
integer, optional :: stat |
363 |
|
|
integer :: alloc_stat |
364 |
chuckv |
492 |
|
365 |
|
|
|
366 |
|
|
|
367 |
chuckv |
631 |
if (present(stat)) stat = 0 |
368 |
|
|
|
369 |
|
|
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
370 |
|
|
if (alloc_stat /= 0 ) then |
371 |
|
|
if (present(stat)) stat = -1 |
372 |
|
|
return |
373 |
|
|
end if |
374 |
|
|
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
375 |
|
|
if (alloc_stat /= 0 ) then |
376 |
|
|
if (present(stat)) stat = -1 |
377 |
|
|
return |
378 |
|
|
end if |
379 |
|
|
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
380 |
|
|
if (alloc_stat /= 0 ) then |
381 |
|
|
if (present(stat)) stat = -1 |
382 |
|
|
return |
383 |
|
|
end if |
384 |
|
|
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
385 |
|
|
if (alloc_stat /= 0 ) then |
386 |
|
|
if (present(stat)) stat = -1 |
387 |
|
|
return |
388 |
|
|
end if |
389 |
|
|
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
390 |
|
|
if (alloc_stat /= 0 ) then |
391 |
|
|
if (present(stat)) stat = -1 |
392 |
|
|
return |
393 |
|
|
end if |
394 |
|
|
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
395 |
|
|
if (alloc_stat /= 0 ) then |
396 |
|
|
if (present(stat)) stat = -1 |
397 |
|
|
return |
398 |
|
|
end if |
399 |
|
|
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
400 |
|
|
if (alloc_stat /= 0 ) then |
401 |
|
|
if (present(stat)) stat = -1 |
402 |
|
|
return |
403 |
|
|
end if |
404 |
|
|
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
405 |
|
|
if (alloc_stat /= 0 ) then |
406 |
|
|
if (present(stat)) stat = -1 |
407 |
|
|
return |
408 |
|
|
end if |
409 |
|
|
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
410 |
|
|
if (alloc_stat /= 0 ) then |
411 |
|
|
if (present(stat)) stat = -1 |
412 |
|
|
return |
413 |
|
|
end if |
414 |
|
|
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
415 |
|
|
if (alloc_stat /= 0 ) then |
416 |
|
|
if (present(stat)) stat = -1 |
417 |
|
|
return |
418 |
|
|
end if |
419 |
|
|
|
420 |
chuckv |
492 |
|
421 |
chuckv |
631 |
end subroutine allocate_EAMType |
422 |
chuckv |
492 |
|
423 |
|
|
|
424 |
chuckv |
631 |
subroutine deallocate_EAMType(thisEAMType) |
425 |
|
|
type (EAMtype), pointer :: thisEAMType |
426 |
chuckv |
492 |
|
427 |
chuckv |
631 |
! free Arrays in reverse order of allocation... |
428 |
|
|
deallocate(thisEAMType%eam_phi_r_pp) |
429 |
|
|
deallocate(thisEAMType%eam_rho_r_pp) |
430 |
|
|
deallocate(thisEAMType%eam_Z_r_pp) |
431 |
|
|
deallocate(thisEAMType%eam_F_rho_pp) |
432 |
|
|
deallocate(thisEAMType%eam_phi_r) |
433 |
|
|
deallocate(thisEAMType%eam_rho_r) |
434 |
|
|
deallocate(thisEAMType%eam_Z_r) |
435 |
|
|
deallocate(thisEAMType%eam_F_rho) |
436 |
|
|
deallocate(thisEAMType%eam_rhovals) |
437 |
|
|
deallocate(thisEAMType%eam_rvals) |
438 |
|
|
|
439 |
|
|
end subroutine deallocate_EAMType |
440 |
chuckv |
492 |
|
441 |
chuckv |
631 |
!! Calculates rho_r |
442 |
|
|
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
443 |
|
|
integer :: atom1,atom2 |
444 |
|
|
real(kind = dp), dimension(3) :: d |
445 |
|
|
real(kind = dp), intent(inout) :: r |
446 |
|
|
real(kind = dp), intent(inout) :: rijsq |
447 |
|
|
! value of electron density rho do to atom i at atom j |
448 |
|
|
real(kind = dp) :: rho_i_at_j |
449 |
|
|
! value of electron density rho do to atom j at atom i |
450 |
|
|
real(kind = dp) :: rho_j_at_i |
451 |
chuckv |
492 |
|
452 |
chuckv |
631 |
! we don't use the derivatives, dummy variables |
453 |
|
|
real( kind = dp) :: drho,d2rho |
454 |
|
|
integer :: eam_err |
455 |
|
|
|
456 |
chuckv |
648 |
integer :: myid_atom1 |
457 |
|
|
integer :: myid_atom2 |
458 |
|
|
|
459 |
|
|
! check to see if we need to be cleaned at the start of a force loop |
460 |
chuckv |
631 |
if (cleanme) call clean_EAM |
461 |
|
|
cleanme = .false. |
462 |
chuckv |
648 |
|
463 |
chuckv |
492 |
|
464 |
chuckv |
648 |
#ifdef IS_MPI |
465 |
|
|
myid_atom1 = atid_Row(atom1) |
466 |
|
|
myid_atom2 = atid_Col(atom2) |
467 |
|
|
#else |
468 |
|
|
myid_atom1 = atid(atom1) |
469 |
|
|
myid_atom2 = atid(atom2) |
470 |
|
|
#endif |
471 |
chuckv |
492 |
|
472 |
chuckv |
648 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
473 |
|
|
|
474 |
|
|
|
475 |
|
|
|
476 |
|
|
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
477 |
|
|
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
478 |
|
|
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
479 |
|
|
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
480 |
|
|
r, rho_i_at_j,drho,d2rho) |
481 |
|
|
|
482 |
|
|
|
483 |
|
|
|
484 |
|
|
#ifdef IS_MPI |
485 |
|
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
486 |
chuckv |
631 |
#else |
487 |
chuckv |
648 |
rho(atom2) = rho(atom2) + rho_i_at_j |
488 |
chuckv |
631 |
#endif |
489 |
chuckv |
648 |
endif |
490 |
chuckv |
492 |
|
491 |
chuckv |
648 |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
492 |
|
|
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
493 |
|
|
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
494 |
|
|
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
495 |
|
|
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
496 |
|
|
r, rho_j_at_i,drho,d2rho) |
497 |
chuckv |
492 |
|
498 |
chuckv |
648 |
|
499 |
|
|
|
500 |
|
|
|
501 |
|
|
#ifdef IS_MPI |
502 |
|
|
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
503 |
chuckv |
631 |
#else |
504 |
chuckv |
648 |
rho(atom1) = rho(atom1) + rho_j_at_i |
505 |
chuckv |
631 |
#endif |
506 |
chuckv |
648 |
endif |
507 |
|
|
|
508 |
chuckv |
631 |
end subroutine calc_eam_prepair_rho |
509 |
chuckv |
492 |
|
510 |
chuckv |
648 |
|
511 |
|
|
|
512 |
|
|
|
513 |
|
|
!! Calculate the functional F(rho) for all local atoms |
514 |
|
|
subroutine calc_eam_preforce_Frho(nlocal,pot) |
515 |
chuckv |
631 |
integer :: nlocal |
516 |
|
|
real(kind=dp) :: pot |
517 |
|
|
integer :: i,j |
518 |
chuckv |
648 |
integer :: atom |
519 |
chuckv |
631 |
real(kind=dp) :: U,U1,U2 |
520 |
|
|
integer :: atype1 |
521 |
chuckv |
648 |
integer :: me |
522 |
|
|
integer :: n_rho_points |
523 |
chuckv |
631 |
! reset clean forces to be true at top of calc rho. |
524 |
|
|
cleanme = .true. |
525 |
chuckv |
492 |
|
526 |
chuckv |
648 |
!! Scatter the electron density from pre-pair calculation back to local atoms |
527 |
|
|
#ifdef IS_MPI |
528 |
chuckv |
631 |
call scatter(rho_row,rho,plan_row,eam_err) |
529 |
|
|
if (eam_err /= 0 ) then |
530 |
|
|
write(errMsg,*) " Error scattering rho_row into rho" |
531 |
|
|
call handleError(RoutineName,errMesg) |
532 |
|
|
endif |
533 |
|
|
call scatter(rho_col,rho,plan_col,eam_err) |
534 |
|
|
if (eam_err /= 0 ) then |
535 |
|
|
write(errMsg,*) " Error scattering rho_col into rho" |
536 |
|
|
call handleError(RoutineName,errMesg) |
537 |
|
|
endif |
538 |
|
|
#endif |
539 |
chuckv |
492 |
|
540 |
|
|
|
541 |
chuckv |
648 |
!! Calculate F(rho) and derivative |
542 |
|
|
do atom = 1, nlocal |
543 |
|
|
me = atid(atom) |
544 |
|
|
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
545 |
|
|
! Check to see that the density is not greater than the larges rho we have calculated |
546 |
|
|
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
547 |
|
|
call eam_splint(n_rho_points, & |
548 |
|
|
EAMList%EAMParams(me)%eam_rhovals, & |
549 |
|
|
EAMList%EAMParams(me)%eam_f_rho, & |
550 |
|
|
EAMList%EAMParams(me)%eam_f_rho_pp, & |
551 |
|
|
rho(atom), & ! Actual Rho |
552 |
|
|
u, u1, u2) |
553 |
|
|
else |
554 |
|
|
! Calculate F(rho with the largest available rho value |
555 |
|
|
call eam_splint(n_rho_points, & |
556 |
|
|
EAMList%EAMParams(me)%eam_rhovals, & |
557 |
|
|
EAMList%EAMParams(me)%eam_f_rho, & |
558 |
|
|
EAMList%EAMParams(me)%eam_f_rho_pp, & |
559 |
|
|
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
560 |
|
|
u,u1,u2) |
561 |
|
|
end if |
562 |
|
|
|
563 |
|
|
|
564 |
|
|
frho(i) = u |
565 |
|
|
dfrhodrho(i) = u1 |
566 |
|
|
d2frhodrhodrho(i) = u2 |
567 |
|
|
pot = pot + u |
568 |
|
|
enddo |
569 |
|
|
|
570 |
|
|
|
571 |
|
|
|
572 |
|
|
#ifdef IS_MPI |
573 |
|
|
!! communicate f(rho) and derivatives back into row and column arrays |
574 |
chuckv |
631 |
call gather(frho,frho_row,plan_row, eam_err) |
575 |
|
|
if (eam_err /= 0) then |
576 |
|
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
577 |
|
|
endif |
578 |
|
|
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
579 |
|
|
if (eam_err /= 0) then |
580 |
|
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
581 |
|
|
endif |
582 |
|
|
call gather(frho,frho_col,plan_col, eam_err) |
583 |
|
|
if (eam_err /= 0) then |
584 |
|
|
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
585 |
|
|
endif |
586 |
|
|
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
587 |
|
|
if (eam_err /= 0) then |
588 |
|
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
589 |
|
|
endif |
590 |
chuckv |
492 |
|
591 |
chuckv |
648 |
|
592 |
|
|
|
593 |
|
|
|
594 |
|
|
|
595 |
chuckv |
631 |
if (nmflag) then |
596 |
|
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
597 |
|
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
598 |
|
|
endif |
599 |
|
|
#endif |
600 |
chuckv |
492 |
|
601 |
chuckv |
648 |
end subroutine calc_eam_preforce_Frho |
602 |
chuckv |
492 |
|
603 |
|
|
|
604 |
|
|
|
605 |
|
|
|
606 |
chuckv |
648 |
!! Does EAM pairwise Force calculation. |
607 |
|
|
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
608 |
|
|
!Arguments |
609 |
chuckv |
492 |
integer, intent(in) :: atom1, atom2 |
610 |
|
|
real( kind = dp ), intent(in) :: rij, r2 |
611 |
|
|
real( kind = dp ) :: pot |
612 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: f |
613 |
|
|
real( kind = dp ), intent(in), dimension(3) :: d |
614 |
|
|
logical, intent(in) :: do_pot, do_stress |
615 |
chuckv |
648 |
|
616 |
chuckv |
631 |
real( kind = dp ) :: drdx,drdy,drdz |
617 |
chuckv |
648 |
real( kind = dp ) :: d2 |
618 |
chuckv |
631 |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
619 |
|
|
real( kind = dp ) :: rha,drha,d2rha, dpha |
620 |
|
|
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
621 |
|
|
real( kind = dp ) :: dudr |
622 |
|
|
real( kind = dp ) :: rci,rcj |
623 |
|
|
real( kind = dp ) :: drhoidr,drhojdr |
624 |
|
|
real( kind = dp ) :: d2rhoidrdr |
625 |
|
|
real( kind = dp ) :: d2rhojdrdr |
626 |
|
|
real( kind = dp ) :: Fx,Fy,Fz |
627 |
|
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
628 |
chuckv |
648 |
|
629 |
chuckv |
631 |
integer :: id1,id2 |
630 |
chuckv |
648 |
integer :: mytype_atom1 |
631 |
|
|
integer :: mytype_atom2 |
632 |
chuckv |
631 |
|
633 |
|
|
|
634 |
chuckv |
492 |
!Local Variables |
635 |
|
|
|
636 |
|
|
|
637 |
chuckv |
631 |
|
638 |
|
|
phab = 0.0E0_DP |
639 |
|
|
dvpdr = 0.0E0_DP |
640 |
|
|
d2vpdrdr = 0.0E0_DP |
641 |
chuckv |
648 |
|
642 |
|
|
|
643 |
chuckv |
492 |
if (rij .lt. EAM_rcut) then |
644 |
chuckv |
631 |
#ifdef IS_MPI |
645 |
|
|
!!!!! FIX ME |
646 |
chuckv |
648 |
mytype_atom1 = atid_row(atom1) |
647 |
chuckv |
631 |
#else |
648 |
chuckv |
648 |
mytype_atom1 = atid(atom1) |
649 |
chuckv |
631 |
#endif |
650 |
chuckv |
648 |
|
651 |
chuckv |
631 |
drdx = d(1)/rij |
652 |
|
|
drdy = d(2)/rij |
653 |
|
|
drdz = d(3)/rij |
654 |
|
|
|
655 |
chuckv |
648 |
|
656 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
657 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
658 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
659 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
660 |
|
|
rij, rha,drha,d2rha) |
661 |
|
|
|
662 |
|
|
!! Calculate Phi(r) for atom1. |
663 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
664 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
665 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
666 |
|
|
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
667 |
|
|
rij, pha,dpha,d2pha) |
668 |
|
|
|
669 |
|
|
|
670 |
|
|
! get cutoff for atom 1 |
671 |
|
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
672 |
chuckv |
631 |
#ifdef IS_MPI |
673 |
chuckv |
648 |
mytype_atom2 = atid_col(atom2) |
674 |
chuckv |
492 |
#else |
675 |
chuckv |
648 |
mytype_atom2 = atid(atom2) |
676 |
chuckv |
492 |
#endif |
677 |
|
|
|
678 |
chuckv |
648 |
! Calculate rho,drho and d2rho for atom1 |
679 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
680 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
681 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
682 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
683 |
|
|
rij, rhb,drhb,d2rhb) |
684 |
|
|
|
685 |
|
|
!! Calculate Phi(r) for atom2. |
686 |
|
|
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
687 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
688 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
689 |
|
|
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
690 |
|
|
rij, phb,dphb,d2phb) |
691 |
|
|
|
692 |
|
|
|
693 |
|
|
! get type specific cutoff for atom 2 |
694 |
|
|
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
695 |
|
|
|
696 |
|
|
|
697 |
|
|
|
698 |
|
|
if (rij.lt.rci) then |
699 |
chuckv |
492 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
700 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
701 |
|
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
702 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
703 |
|
|
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
704 |
|
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
705 |
|
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
706 |
|
|
endif |
707 |
chuckv |
631 |
|
708 |
chuckv |
492 |
|
709 |
chuckv |
648 |
if (rij.lt.rcj) then |
710 |
chuckv |
492 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
711 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
712 |
|
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
713 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
714 |
|
|
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
715 |
|
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
716 |
|
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
717 |
|
|
endif |
718 |
chuckv |
631 |
|
719 |
chuckv |
492 |
drhoidr = drha |
720 |
|
|
drhojdr = drhb |
721 |
|
|
|
722 |
|
|
d2rhoidrdr = d2rha |
723 |
|
|
d2rhojdrdr = d2rhb |
724 |
chuckv |
631 |
|
725 |
|
|
|
726 |
chuckv |
648 |
#ifdef IS_MPI |
727 |
chuckv |
631 |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
728 |
chuckv |
492 |
+ dvpdr |
729 |
chuckv |
631 |
|
730 |
chuckv |
492 |
#else |
731 |
chuckv |
631 |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
732 |
chuckv |
492 |
+ dvpdr |
733 |
|
|
|
734 |
|
|
#endif |
735 |
|
|
|
736 |
chuckv |
631 |
fx = dudr * drdx |
737 |
|
|
fy = dudr * drdy |
738 |
|
|
fz = dudr * drdz |
739 |
chuckv |
492 |
|
740 |
|
|
|
741 |
chuckv |
648 |
#ifdef IS_MPI |
742 |
chuckv |
631 |
if (do_pot) then |
743 |
|
|
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
744 |
|
|
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
745 |
|
|
end if |
746 |
chuckv |
492 |
|
747 |
chuckv |
631 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
748 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
749 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
750 |
chuckv |
648 |
|
751 |
chuckv |
631 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
752 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
753 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
754 |
|
|
#else |
755 |
|
|
if(do_pot) pot = pot + phab |
756 |
chuckv |
648 |
|
757 |
chuckv |
631 |
f(1,atom1) = f(1,atom1) + fx |
758 |
|
|
f(2,atom1) = f(2,atom1) + fy |
759 |
|
|
f(3,atom1) = f(3,atom1) + fz |
760 |
chuckv |
648 |
|
761 |
chuckv |
631 |
f(1,atom2) = f(1,atom2) - fx |
762 |
|
|
f(2,atom2) = f(2,atom2) - fy |
763 |
|
|
f(3,atom2) = f(3,atom2) - fz |
764 |
|
|
#endif |
765 |
chuckv |
648 |
|
766 |
|
|
if (nmflag) then |
767 |
chuckv |
492 |
|
768 |
chuckv |
648 |
drhoidr = drha |
769 |
|
|
drhojdr = drhb |
770 |
|
|
d2rhoidrdr = d2rha |
771 |
|
|
d2rhojdrdr = d2rhb |
772 |
chuckv |
492 |
|
773 |
chuckv |
648 |
#ifdef IS_MPI |
774 |
|
|
d2 = d2vpdrdr + & |
775 |
|
|
d2rhoidrdr*dfrhodrho_col(atom2) + & |
776 |
|
|
d2rhojdrdr*dfrhodrho_row(atom1) + & |
777 |
|
|
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
778 |
|
|
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
779 |
|
|
|
780 |
|
|
#else |
781 |
chuckv |
492 |
|
782 |
chuckv |
648 |
d2 = d2vpdrdr + & |
783 |
|
|
d2rhoidrdr*dfrhodrho(atom2) + & |
784 |
|
|
d2rhojdrdr*dfrhodrho(atom1) + & |
785 |
|
|
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
786 |
|
|
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
787 |
|
|
#endif |
788 |
|
|
end if |
789 |
chuckv |
492 |
|
790 |
chuckv |
648 |
|
791 |
|
|
|
792 |
|
|
|
793 |
chuckv |
631 |
if (do_stress) then |
794 |
chuckv |
648 |
|
795 |
|
|
#ifdef IS_MPI |
796 |
chuckv |
631 |
id1 = tagRow(atom1) |
797 |
|
|
id2 = tagColumn(atom2) |
798 |
|
|
#else |
799 |
|
|
id1 = atom1 |
800 |
|
|
id2 = atom2 |
801 |
|
|
#endif |
802 |
chuckv |
648 |
|
803 |
chuckv |
631 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
804 |
|
|
|
805 |
chuckv |
648 |
|
806 |
|
|
|
807 |
|
|
|
808 |
|
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
809 |
|
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
810 |
|
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
811 |
|
|
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
812 |
|
|
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
813 |
|
|
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
814 |
|
|
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
815 |
|
|
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
816 |
|
|
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
817 |
|
|
|
818 |
chuckv |
631 |
virial_Temp = virial_Temp + & |
819 |
|
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
820 |
chuckv |
492 |
|
821 |
|
|
endif |
822 |
chuckv |
648 |
endif |
823 |
chuckv |
492 |
endif |
824 |
|
|
|
825 |
chuckv |
648 |
|
826 |
|
|
end subroutine do_eam_pair |
827 |
chuckv |
492 |
|
828 |
|
|
|
829 |
chuckv |
631 |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
830 |
chuckv |
492 |
|
831 |
chuckv |
631 |
integer :: atype, nx, j |
832 |
|
|
real( kind = DP ), dimension(:) :: xa |
833 |
|
|
real( kind = DP ), dimension(:) :: ya |
834 |
|
|
real( kind = DP ), dimension(:) :: yppa |
835 |
chuckv |
648 |
real( kind = DP ) :: x, y |
836 |
|
|
real( kind = DP ) :: dy, d2y |
837 |
chuckv |
631 |
real( kind = DP ) :: del, h, a, b, c, d |
838 |
chuckv |
648 |
integer :: pp_arraySize |
839 |
chuckv |
492 |
|
840 |
chuckv |
648 |
|
841 |
chuckv |
631 |
! this spline code assumes that the x points are equally spaced |
842 |
|
|
! do not attempt to use this code if they are not. |
843 |
|
|
|
844 |
|
|
|
845 |
|
|
! find the closest point with a value below our own: |
846 |
chuckv |
648 |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
847 |
chuckv |
492 |
|
848 |
chuckv |
631 |
! check to make sure we're inside the spline range: |
849 |
|
|
if ((j.gt.nx).or.(j.lt.1)) then |
850 |
chuckv |
648 |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
851 |
|
|
call handleError(routineName,errMSG) |
852 |
chuckv |
631 |
endif |
853 |
|
|
! check to make sure we haven't screwed up the calculation of j: |
854 |
|
|
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
855 |
|
|
if (j.ne.nx) then |
856 |
chuckv |
648 |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
857 |
|
|
call handleError(routineName,errMSG) |
858 |
chuckv |
631 |
endif |
859 |
|
|
endif |
860 |
chuckv |
492 |
|
861 |
chuckv |
631 |
del = xa(j+1) - x |
862 |
|
|
h = xa(j+1) - xa(j) |
863 |
|
|
|
864 |
|
|
a = del / h |
865 |
|
|
b = 1.0E0_DP - a |
866 |
|
|
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
867 |
|
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
868 |
|
|
|
869 |
|
|
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
870 |
chuckv |
648 |
|
871 |
|
|
dy = (ya(j+1)-ya(j))/h & |
872 |
|
|
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
873 |
|
|
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
874 |
|
|
|
875 |
|
|
|
876 |
|
|
d2y = a*yppa(j) + b*yppa(j+1) |
877 |
|
|
|
878 |
chuckv |
492 |
|
879 |
chuckv |
631 |
end subroutine eam_splint |
880 |
chuckv |
492 |
|
881 |
chuckv |
648 |
|
882 |
chuckv |
631 |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
883 |
chuckv |
492 |
|
884 |
|
|
|
885 |
chuckv |
631 |
! yp1 and ypn are the first derivatives of y at the two endpoints |
886 |
|
|
! if boundary is 'L' the lower derivative is used |
887 |
|
|
! if boundary is 'U' the upper derivative is used |
888 |
|
|
! if boundary is 'B' then both derivatives are used |
889 |
|
|
! if boundary is anything else, then both derivatives are assumed to be 0 |
890 |
|
|
|
891 |
|
|
integer :: nx, i, k, max_array_size |
892 |
|
|
|
893 |
|
|
real( kind = DP ), dimension(:) :: xa |
894 |
|
|
real( kind = DP ), dimension(:) :: ya |
895 |
|
|
real( kind = DP ), dimension(:) :: yppa |
896 |
|
|
real( kind = DP ), dimension(size(xa)) :: u |
897 |
|
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
898 |
chuckv |
648 |
character(len=*) :: boundary |
899 |
chuckv |
631 |
|
900 |
chuckv |
648 |
! make sure the sizes match |
901 |
|
|
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
902 |
|
|
call handleWarning("EAM_SPLINE","Array size mismatch") |
903 |
|
|
end if |
904 |
|
|
|
905 |
chuckv |
631 |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
906 |
|
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
907 |
|
|
yppa(1) = -0.5E0_DP |
908 |
|
|
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
909 |
|
|
ya(1))/(xa(2)-xa(1))-yp1) |
910 |
|
|
else |
911 |
|
|
yppa(1) = 0.0E0_DP |
912 |
|
|
u(1) = 0.0E0_DP |
913 |
|
|
endif |
914 |
|
|
|
915 |
|
|
do i = 2, nx - 1 |
916 |
|
|
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
917 |
|
|
p = sig * yppa(i-1) + 2.0E0_DP |
918 |
|
|
yppa(i) = (sig - 1.0E0_DP) / p |
919 |
|
|
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
920 |
|
|
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
921 |
|
|
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
922 |
|
|
enddo |
923 |
|
|
|
924 |
|
|
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
925 |
|
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
926 |
|
|
qn = 0.5E0_DP |
927 |
|
|
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
928 |
|
|
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
929 |
|
|
else |
930 |
|
|
qn = 0.0E0_DP |
931 |
|
|
un = 0.0E0_DP |
932 |
|
|
endif |
933 |
chuckv |
492 |
|
934 |
chuckv |
631 |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
935 |
|
|
|
936 |
|
|
do k = nx-1, 1, -1 |
937 |
|
|
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
938 |
|
|
enddo |
939 |
chuckv |
492 |
|
940 |
chuckv |
631 |
end subroutine eam_spline |
941 |
chuckv |
492 |
|
942 |
|
|
|
943 |
|
|
|
944 |
|
|
|
945 |
chuckv |
631 |
end module eam |