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!! do_Forces.F90 |
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!! module do_Forces |
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!! Calculates Long Range forces. |
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|
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: do_Forces.F90,v 1.9 2003-03-10 23:19:23 gezelter Exp $, $Date: 2003-03-10 23:19:23 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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module do_Forces |
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use simulation |
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use definitions |
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use forceGlobals |
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use atype_typedefs |
16 |
use neighborLists |
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|
18 |
|
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use lj |
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use sticky_FF |
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use dipole_dipole |
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use gb_FF |
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|
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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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public :: do_force_loop |
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|
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contains |
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|
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
38 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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|
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!! Magnitude dipole moment |
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real( kind = dp ), dimension(3,getNlocal()) :: mu |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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|
51 |
!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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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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integer :: FFerror |
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|
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|
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type(atype), pointer :: Atype_i |
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type(atype), pointer :: Atype_j |
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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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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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|
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!! Local arrays needed for MPI |
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|
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#endif |
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|
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|
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|
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real( kind = DP ) :: pe |
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logical :: update_nlist |
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|
79 |
|
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
81 |
integer :: nlist |
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integer :: j_start |
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|
84 |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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|
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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|
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|
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|
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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real( kind = dp ) :: pe_local |
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integer :: nlocal |
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#endif |
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integer :: nrow |
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integer :: ncol |
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integer :: natoms |
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integer :: neighborListSize |
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integer :: listerror |
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!! should we calculate the stress tensor |
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logical :: do_stress = .false. |
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|
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|
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FFerror = 0 |
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|
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! Make sure we are properly initialized. |
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if (.not. isFFInit) then |
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write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
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FFerror = -1 |
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return |
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endif |
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#ifdef IS_MPI |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
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FFerror = -1 |
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return |
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endif |
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#endif |
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|
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!! initialize local variables |
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natoms = getNlocal() |
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call getRcut(rcut,rcut2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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|
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!! Find ensemble |
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if (isEnsemble("NPT")) do_stress = .true. |
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!! set to wrap |
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if (isPBC()) wrap = .true. |
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|
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|
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|
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|
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!! See if we need to update neighbor lists |
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call check(q,update_nlist) |
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|
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!--------------WARNING........................... |
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! Zero variables, NOTE:::: Forces are zeroed in C |
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! Zeroing them here could delete previously computed |
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! Forces. |
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!------------------------------------------------ |
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call zero_module_variables() |
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|
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|
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! communicate MPI positions |
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#ifdef IS_MPI |
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call gather(q,q_Row,plan_row3d) |
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call gather(q,q_Col,plan_col3d) |
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|
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call gather(u_l,u_l_Row,plan_row3d) |
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call gather(u_l,u_l_Col,plan_col3d) |
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|
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call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
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#endif |
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|
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|
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#ifdef IS_MPI |
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|
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if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_neighborList(q) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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nlocal = getNlocal() |
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|
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do i = 1, nrow |
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point(i) = nlist + 1 |
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Atype_i => identPtrListRow(i)%this |
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|
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inner: do j = 1, ncol |
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Atype_j => identPtrListColumn(j)%this |
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|
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call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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|
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! skip the loop if the atoms are identical |
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if (mpi_cycle_jLoop(i,j)) cycle inner: |
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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call expandList(listerror) |
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if (listerror /= 0) then |
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FFerror = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
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endif |
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|
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list(nlist) = j |
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|
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|
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if (rijsq < rcutsq) then |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
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endif |
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endif |
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enddo inner |
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enddo |
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|
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point(nrow + 1) = nlist + 1 |
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|
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else !! (update) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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Atype_i => identPtrListRow(i)%this |
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do jnab = jbeg, jend |
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j = list(jnab) |
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Atype_j = identPtrListColumn(j)%this |
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call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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|
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
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enddo |
229 |
endif |
230 |
enddo |
231 |
endif |
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|
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#else |
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|
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if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_neighborList(q) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
243 |
|
244 |
|
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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Atype_i => identPtrList(i)%this |
248 |
|
249 |
inner: do j = i+1, natoms |
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Atype_j => identPtrList(j)%this |
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call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
259 |
call expandList(listerror) |
260 |
if (listerror /= 0) then |
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FFerror = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
264 |
end if |
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endif |
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|
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list(nlist) = j |
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|
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|
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if (rijsq < rcutsq) then |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
272 |
endif |
273 |
endif |
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enddo inner |
275 |
enddo |
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|
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point(natoms) = nlist + 1 |
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|
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else !! (update) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
286 |
if (jbeg .le. jend) then |
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|
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Atype_i => identPtrList(i)%this |
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do jnab = jbeg, jend |
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j = list(jnab) |
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Atype_j = identPtrList(j)%this |
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call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
295 |
enddo |
296 |
endif |
297 |
enddo |
298 |
endif |
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|
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#endif |
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|
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|
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#ifdef IS_MPI |
304 |
!! distribute all reaction field stuff (or anything for post-pair): |
305 |
call scatter(rflRow,rflTemp1,plan_row3d) |
306 |
call scatter(rflCol,rflTemp2,plan_col3d) |
307 |
do i = 1,nlocal |
308 |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
309 |
end do |
310 |
#endif |
311 |
|
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! This is the post-pair loop: |
313 |
#ifdef IS_MPI |
314 |
|
315 |
if (system_has_postpair_atoms) then |
316 |
do i = 1, nlocal |
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Atype_i => identPtrListRow(i)%this |
318 |
call do_postpair(i, Atype_i) |
319 |
enddo |
320 |
endif |
321 |
|
322 |
#else |
323 |
|
324 |
if (system_has_postpair_atoms) then |
325 |
do i = 1, natoms |
326 |
Atype_i => identPtr(i)%this |
327 |
call do_postpair(i, Atype_i) |
328 |
enddo |
329 |
endif |
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|
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#endif |
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|
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|
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#ifdef IS_MPI |
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!!distribute forces |
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|
337 |
call scatter(f_Row,f,plan_row3d) |
338 |
call scatter(f_Col,f_temp,plan_col3d) |
339 |
do i = 1,nlocal |
340 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
341 |
end do |
342 |
|
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if (doTorque()) then |
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call scatter(t_Row,t,plan_row3d) |
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call scatter(t_Col,t_temp,plan_col3d) |
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|
347 |
do i = 1,nlocal |
348 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
349 |
end do |
350 |
endif |
351 |
|
352 |
if (do_pot) then |
353 |
! scatter/gather pot_row into the members of my column |
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call scatter(pot_Row, pot_Temp, plan_row) |
355 |
|
356 |
! scatter/gather pot_local into all other procs |
357 |
! add resultant to get total pot |
358 |
do i = 1, nlocal |
359 |
pot_local = pot_local + pot_Temp(i) |
360 |
enddo |
361 |
|
362 |
pot_Temp = 0.0_DP |
363 |
|
364 |
call scatter(pot_Col, pot_Temp, plan_col) |
365 |
do i = 1, nlocal |
366 |
pot_local = pot_local + pot_Temp(i) |
367 |
enddo |
368 |
|
369 |
pot = pot_local |
370 |
endif |
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|
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if (doStress()) then |
373 |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
374 |
mpi_comm_world,mpi_err) |
375 |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
376 |
mpi_comm_world,mpi_err) |
377 |
endif |
378 |
|
379 |
#endif |
380 |
|
381 |
if (doStress()) then |
382 |
tau = tau_Temp |
383 |
virial = virial_Temp |
384 |
endif |
385 |
|
386 |
end subroutine do_force_loop |
387 |
|
388 |
|
389 |
!! Calculate any pre-force loop components and update nlist if necessary. |
390 |
subroutine do_preForce(updateNlist) |
391 |
logical, intent(inout) :: updateNlist |
392 |
|
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|
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|
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end subroutine do_preForce |
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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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|
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|
406 |
|
407 |
|
408 |
|
409 |
!! Calculate any post force loop components, i.e. reaction field, etc. |
410 |
subroutine do_postForce() |
411 |
|
412 |
|
413 |
|
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end subroutine do_postForce |
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|
432 |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
433 |
type (atype ), pointer, intent(inout) :: atype_i |
434 |
type (atype ), pointer, intent(inout) :: atype_j |
435 |
integer :: i |
436 |
integer :: j |
437 |
real ( kind = dp ), intent(inout) :: rx_ij |
438 |
real ( kind = dp ), intent(inout) :: ry_ij |
439 |
real ( kind = dp ), intent(inout) :: rz_ij |
440 |
|
441 |
|
442 |
real( kind = dp ) :: fx = 0.0_dp |
443 |
real( kind = dp ) :: fy = 0.0_dp |
444 |
real( kind = dp ) :: fz = 0.0_dp |
445 |
|
446 |
real( kind = dp ) :: drdx = 0.0_dp |
447 |
real( kind = dp ) :: drdy = 0.0_dp |
448 |
real( kind = dp ) :: drdz = 0.0_dp |
449 |
|
450 |
|
451 |
#ifdef IS_MPI |
452 |
|
453 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
454 |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
455 |
pot, f) |
456 |
endif |
457 |
|
458 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
459 |
|
460 |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
461 |
rt, rrf, pot, u_l, f, t) |
462 |
|
463 |
if (do_reaction_field) then |
464 |
call accumulate_rf(i, j, r_ij, rt, rrf) |
465 |
endif |
466 |
|
467 |
endif |
468 |
|
469 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
470 |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
471 |
endif |
472 |
|
473 |
#else |
474 |
|
475 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
476 |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
477 |
pot, f) |
478 |
endif |
479 |
|
480 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
481 |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
482 |
rt, rrf, pot, u_l, f, t) |
483 |
|
484 |
if (do_reaction_field) then |
485 |
call accumulate_rf(i, j, r_ij, rt, rrf) |
486 |
endif |
487 |
|
488 |
endif |
489 |
|
490 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
491 |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
492 |
endif |
493 |
|
494 |
#endif |
495 |
|
496 |
|
497 |
end subroutine do_pair |
498 |
|
499 |
|
500 |
|
501 |
|
502 |
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503 |
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504 |
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505 |
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506 |
|
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509 |
|
510 |
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511 |
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512 |
|
513 |
|
514 |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
515 |
!---------------- Arguments------------------------------- |
516 |
!! index i |
517 |
|
518 |
!! Position array |
519 |
real (kind = dp), dimension(3) :: q_i |
520 |
real (kind = dp), dimension(3) :: q_j |
521 |
!! x component of vector between i and j |
522 |
real ( kind = dp ), intent(out) :: rx_ij |
523 |
!! y component of vector between i and j |
524 |
real ( kind = dp ), intent(out) :: ry_ij |
525 |
!! z component of vector between i and j |
526 |
real ( kind = dp ), intent(out) :: rz_ij |
527 |
!! magnitude of r squared |
528 |
real ( kind = dp ), intent(out) :: r_sq |
529 |
!! magnitude of vector r between atoms i and j. |
530 |
real ( kind = dp ), intent(out) :: r_ij |
531 |
!! wrap into periodic box. |
532 |
logical, intent(in) :: wrap |
533 |
|
534 |
!--------------- Local Variables--------------------------- |
535 |
!! Distance between i and j |
536 |
real( kind = dp ) :: d(3) |
537 |
!---------------- END DECLARATIONS------------------------- |
538 |
|
539 |
|
540 |
! Find distance between i and j |
541 |
d(1:3) = q_i(1:3) - q_j(1:3) |
542 |
|
543 |
! Wrap back into periodic box if necessary |
544 |
if ( wrap ) then |
545 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
546 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
547 |
end if |
548 |
|
549 |
! Find Magnitude of the vector |
550 |
r_sq = dot_product(d,d) |
551 |
r_ij = sqrt(r_sq) |
552 |
|
553 |
! Set each component for force calculation |
554 |
rx_ij = d(1) |
555 |
ry_ij = d(2) |
556 |
rz_ij = d(3) |
557 |
|
558 |
|
559 |
end subroutine get_interatomic_vector |
560 |
|
561 |
subroutine zero_module_variables() |
562 |
|
563 |
#ifndef IS_MPI |
564 |
|
565 |
pe = 0.0E0_DP |
566 |
tauTemp = 0.0_dp |
567 |
fTemp = 0.0_dp |
568 |
tTemp = 0.0_dp |
569 |
#else |
570 |
qRow = 0.0_dp |
571 |
qCol = 0.0_dp |
572 |
|
573 |
muRow = 0.0_dp |
574 |
muCol = 0.0_dp |
575 |
|
576 |
u_lRow = 0.0_dp |
577 |
u_lCol = 0.0_dp |
578 |
|
579 |
ARow = 0.0_dp |
580 |
ACol = 0.0_dp |
581 |
|
582 |
fRow = 0.0_dp |
583 |
fCol = 0.0_dp |
584 |
|
585 |
|
586 |
tRow = 0.0_dp |
587 |
tCol = 0.0_dp |
588 |
|
589 |
|
590 |
|
591 |
eRow = 0.0_dp |
592 |
eCol = 0.0_dp |
593 |
eTemp = 0.0_dp |
594 |
#endif |
595 |
|
596 |
end subroutine zero_module_variables |
597 |
|
598 |
|
599 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
600 |
!! We don't want 2 processors doing the same i j pair twice. |
601 |
!! Also checks to see if i and j are the same particle. |
602 |
function checkExcludes(atom1,atom2) result(do_cycle) |
603 |
!--------------- Arguments-------------------------- |
604 |
! Index i |
605 |
integer,intent(in) :: atom1 |
606 |
! Index j |
607 |
integer,intent(in), optional :: atom2 |
608 |
! Result do_cycle |
609 |
logical :: do_cycle |
610 |
!--------------- Local variables-------------------- |
611 |
integer :: tag_i |
612 |
integer :: tag_j |
613 |
integer :: i |
614 |
!--------------- END DECLARATIONS------------------ |
615 |
do_cycle = .false. |
616 |
|
617 |
#ifdef IS_MPI |
618 |
tag_i = tagRow(atom1) |
619 |
#else |
620 |
tag_i = tag(atom1) |
621 |
#endif |
622 |
|
623 |
!! Check global excludes first |
624 |
if (.not. present(atom2)) then |
625 |
do i = 1,nGlobalExcludes |
626 |
if (excludeGlobal(i) == tag_i) then |
627 |
do_cycle = .true. |
628 |
return |
629 |
end if |
630 |
end do |
631 |
return !! return after checking globals |
632 |
end if |
633 |
|
634 |
!! we return if j not present here. |
635 |
tag_j = tagColumn(j) |
636 |
|
637 |
|
638 |
|
639 |
if (tag_i == tag_j) then |
640 |
do_cycle = .true. |
641 |
return |
642 |
end if |
643 |
|
644 |
if (tag_i < tag_j) then |
645 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
646 |
return |
647 |
else |
648 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
649 |
endif |
650 |
|
651 |
|
652 |
|
653 |
do i = 1, nLocalExcludes |
654 |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
655 |
do_cycle = .true. |
656 |
return |
657 |
end if |
658 |
end do |
659 |
|
660 |
|
661 |
end function checkExcludes |
662 |
|
663 |
|
664 |
end module do_Forces |