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module forceGlobals |
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|
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use definitions |
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use simulation |
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use atype_typedefs |
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use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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logical, save :: atype_vector_initialized = .false. |
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logical, save :: ff_initialized = .false. |
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|
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#ifdef IS_MPI |
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real( kind = dp ), allocatable, dimension(:,:) :: q_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: q_Col |
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real( kind = dp ), allocatable, dimension(:,:) :: u_l_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: u_l_Col |
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real( kind = dp ), allocatable, dimension(:,:) :: A_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: A_Col |
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|
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real( kind = dp ), allocatable, dimension(:) :: pot_Row |
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real( kind = dp ), allocatable, dimension(:) :: pot_Col |
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real( kind = dp ), allocatable, dimension(:) :: pot_Temp |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Col |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Temp |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Col |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Temp |
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integer, allocatable, dimension(:) :: atid_Row |
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integer, allocatable, dimension(:) :: atid_Col |
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#else |
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integer, allocatable, dimension(:) :: atid |
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#endif |
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|
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real(kind = dp) :: pot = 0.0_dp |
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real(kind = dp), dimension(9) :: tau_Temp = 0.0_dp |
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real(kind = dp) :: virial_Temp = 0.0_dp |
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|
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public :: new_atype |
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public :: init_FF |
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|
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contains |
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|
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subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
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lj_epsilon, lj_sigma, & |
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dipole_moment, & |
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sticky_w0, sticky_v0, & |
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GB_sigma, GB_l2b_ratio, GB_eps, GB_eps_ratio, GB_mu, GB_nu, & |
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status) |
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|
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real( kind = dp ), intent(in) :: lj_epsilon |
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real( kind = dp ), intent(in) :: lj_sigma |
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real( kind = dp ), intent(in) :: sticky_w0 |
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real( kind = dp ), intent(in) :: sticky_v0 |
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real( kind = dp ), intent(in) :: dipole_moment |
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real( kind = dp ), intent(in) :: GB_sigma, GB_l2b_ratio, GB_eps |
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real( kind = dp ), intent(in) :: GB_eps_ratio, GB_mu, GB_nu |
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|
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integer, intent(in) :: c_ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_LJ |
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integer :: me |
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logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
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|
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status = 0 |
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|
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if (.not.atype_vector_initialized) then |
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!! There are 16 properties to worry about for now. |
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!! Fix this if needed for more atomic properties |
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atypes = initialize(16) |
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if (.not.associated(atypes)) 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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me = addElement(atypes) |
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|
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call setElementProperty(atypes, me, "c_ident", c_ident) |
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|
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l_is_LJ = (is_LJ .ne. 0) |
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l_is_DP = (is_DP .ne. 0) |
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l_is_Sticky = (is_Sticky .ne. 0) |
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l_is_GB = (is_GB .ne. 0) |
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|
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call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
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call setElementProperty(atypes, me, "is_DP", l_is_DP) |
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call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
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call setElementProperty(atypes, me, "is_GB", l_is_GB) |
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|
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if (l_is_LJ) then |
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call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
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call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
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endif |
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if (l_is_DP) then |
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call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
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endif |
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if (l_is_Sticky) then |
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call setElementProperty(atypes, me, "sticky_w0", sticky_w0) |
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call setElementProperty(atypes, me, "sticky_v0", sticky_v0) |
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endif |
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if (l_is_GB) then |
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call setElementProperty(atypes, me, "GB_sigma", GB_sigma) |
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call setElementProperty(atypes, me, "GB_l2b_ratio", GB_l2b_ratio) |
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call setElementProperty(atypes, me, "GB_eps", GB_eps) |
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call setElementProperty(atypes, me, "GB_eps_ratio", GB_eps_ratio) |
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call setElementProperty(atypes, me, "GB_mu", GB_mu) |
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call setElementProperty(atypes, me, "GB_nu", GB_nu) |
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endif |
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|
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end subroutine new_atype |
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|
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|
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subroutine init_FF(nComponents, c_idents, nExcludes, excludesLocal, status) |
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!! Number of components in c_idents 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) :: c_idents |
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integer :: nExcludes |
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integer, dimension(nExcludes),intent(inout) :: excludesLocal |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: status |
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integer :: i, me, thisStat |
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integer :: myNode |
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|
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
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integer, allocatable, dimension(:) :: c_idents_Col |
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integer :: nrow |
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integer :: ncol |
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#endif |
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|
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status = 0 |
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|
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|
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#ifdef IS_MPI |
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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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|
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allocate(c_idents_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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endif |
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|
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allocate(c_idents_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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endif |
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|
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call gather(c_idents, c_idents_Row, plan_row) |
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call gather(c_idents, c_idents_Col, plan_col) |
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|
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allocate(atid_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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endif |
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|
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allocate(atid_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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endif |
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|
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do i = 1, nrow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
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|
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do i = 1, ncol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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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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#else |
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do i = 1, nComponents |
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|
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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|
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enddo |
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#endif |
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|
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call initForce_Modules(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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!! Create neighbor lists |
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call expandList(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 setupGlobals(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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ff_initialized = .true. |
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|
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|
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end subroutine init_FF |
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|
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subroutine setupGlobals(thisStat) |
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integer, intent(out) :: thisStat |
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|
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end subroutine setupGlobals |
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|
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|
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subroutine initForce_Modules(thisStat) |
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integer, intent(out) :: thisStat |
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integer :: my_status |
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|
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thisStat = 0 |
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call init_lj_FF(my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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|
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end subroutine initForce_Modules |
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|
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end module forceGlobals |
