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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 1.8 2003-03-10 19:26:45 chuckv Exp $, $Date: 2003-03-10 19:26:45 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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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 |
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use neighborLists |
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|
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|
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use lj_FF |
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use sticky_FF |
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use dp_FF |
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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 |
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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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|
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!! 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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type(atype), pointer :: Atype_i |
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type(atype), pointer :: Atype_j |
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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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|
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|
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
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integer :: nlist |
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integer :: j_start |
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|
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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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! 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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!! 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,qRow,plan_row3d) |
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call gather(q,qCol,plan_col3d) |
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|
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call gather(mu,muRow,plan_row3d) |
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call gather(mu,muCol,plan_col3d) |
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|
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call gather(u_l,u_lRow,plan_row3d) |
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call gather(u_l,u_lCol,plan_col3d) |
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|
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call gather(A,ARow,plan_row_rotation) |
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call gather(A,ACol,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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! 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,qRow(:,i),qCol(:,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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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,qRow(:,i),qCol(:,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 |
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endif |
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enddo |
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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 |
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|
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|
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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 |
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|
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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 |
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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(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 |
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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) |
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enddo |
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endif |
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enddo |
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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 all reaction field stuff (or anything for post-pair): |
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call scatter(rflRow,rflTemp1,plan_row3d) |
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call scatter(rflCol,rflTemp2,plan_col3d) |
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do i = 1,nlocal |
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rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
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end do |
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#endif |
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|
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! This is the post-pair loop: |
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#ifdef IS_MPI |
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|
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if (system_has_postpair_atoms) then |
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do i = 1, nlocal |
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Atype_i => identPtrListRow(i)%this |
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call do_postpair(i, Atype_i) |
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enddo |
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endif |
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|
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#else |
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|
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if (system_has_postpair_atoms) then |
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do i = 1, natoms |
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Atype_i => identPtr(i)%this |
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call do_postpair(i, Atype_i) |
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enddo |
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endif |
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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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|
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#ifdef IS_MPI |
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!!distribute forces |
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|
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call scatter(fRow,fTemp1,plan_row3d) |
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call scatter(fCol,fTemp2,plan_col3d) |
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|
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|
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do i = 1,nlocal |
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fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
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end do |
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|
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if (do_torque) then |
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call scatter(tRow,tTemp1,plan_row3d) |
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call scatter(tCol,tTemp2,plan_col3d) |
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|
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do i = 1,nlocal |
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tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
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end do |
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endif |
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|
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
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call scatter(eRow,eTemp,plan_row) |
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|
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! scatter/gather pot_local into all other procs |
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! add resultant to get total pot |
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do i = 1, nlocal |
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pe_local = pe_local + eTemp(i) |
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enddo |
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|
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eTemp = 0.0E0_DP |
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call scatter(eCol,eTemp,plan_col) |
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do i = 1, nlocal |
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pe_local = pe_local + eTemp(i) |
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enddo |
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|
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pe = pe_local |
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endif |
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#else |
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! Copy local array into return array for c |
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f = f+fTemp |
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t = t+tTemp |
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#endif |
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|
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potE = pe |
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|
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|
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if (do_stress) then |
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#ifdef IS_MPI |
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mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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#else |
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tau = tauTemp |
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#endif |
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endif |
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|
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end subroutine do_force_loop |
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|
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!! Calculate any pre-force loop components and update nlist if necessary. |
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subroutine do_preForce(updateNlist) |
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logical, intent(inout) :: updateNlist |
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|
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|
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end subroutine do_preForce |
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|
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!! Calculate any post force loop components, i.e. reaction field, etc. |
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subroutine do_postForce() |
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|
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end subroutine do_postForce |
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subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 450 |
type (atype ), pointer, intent(inout) :: atype_i |
| 451 |
type (atype ), pointer, intent(inout) :: atype_j |
| 452 |
integer :: i |
| 453 |
integer :: j |
| 454 |
real ( kind = dp ), intent(inout) :: rx_ij |
| 455 |
real ( kind = dp ), intent(inout) :: ry_ij |
| 456 |
real ( kind = dp ), intent(inout) :: rz_ij |
| 457 |
|
| 458 |
|
| 459 |
real( kind = dp ) :: fx = 0.0_dp |
| 460 |
real( kind = dp ) :: fy = 0.0_dp |
| 461 |
real( kind = dp ) :: fz = 0.0_dp |
| 462 |
|
| 463 |
real( kind = dp ) :: drdx = 0.0_dp |
| 464 |
real( kind = dp ) :: drdy = 0.0_dp |
| 465 |
real( kind = dp ) :: drdz = 0.0_dp |
| 466 |
|
| 467 |
|
| 468 |
#ifdef IS_MPI |
| 469 |
|
| 470 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 471 |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 472 |
endif |
| 473 |
|
| 474 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 475 |
|
| 476 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 477 |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
| 478 |
|
| 479 |
if (do_reaction_field) then |
| 480 |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
| 481 |
ulRow(:i), ulCol(:,j), rt, rrf) |
| 482 |
endif |
| 483 |
|
| 484 |
endif |
| 485 |
|
| 486 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 487 |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
| 488 |
endif |
| 489 |
|
| 490 |
#else |
| 491 |
|
| 492 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 493 |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 494 |
endif |
| 495 |
|
| 496 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 497 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 498 |
ul(:,i), ul(:,j), rt, rrf, pot) |
| 499 |
|
| 500 |
if (do_reaction_field) then |
| 501 |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
| 502 |
ul(:,i), ul(:,j), rt, rrf) |
| 503 |
endif |
| 504 |
|
| 505 |
endif |
| 506 |
|
| 507 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 508 |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
| 509 |
endif |
| 510 |
|
| 511 |
#endif |
| 512 |
|
| 513 |
|
| 514 |
#ifdef IS_MPI |
| 515 |
eRow(i) = eRow(i) + pot*0.5 |
| 516 |
eCol(i) = eCol(i) + pot*0.5 |
| 517 |
#else |
| 518 |
pe = pe + pot |
| 519 |
#endif |
| 520 |
|
| 521 |
drdx = -rxij / r |
| 522 |
drdy = -ryij / r |
| 523 |
drdz = -rzij / r |
| 524 |
|
| 525 |
fx = dudr * drdx |
| 526 |
fy = dudr * drdy |
| 527 |
fz = dudr * drdz |
| 528 |
|
| 529 |
#ifdef IS_MPI |
| 530 |
fCol(1,j) = fCol(1,j) - fx |
| 531 |
fCol(2,j) = fCol(2,j) - fy |
| 532 |
fCol(3,j) = fCol(3,j) - fz |
| 533 |
|
| 534 |
fRow(1,j) = fRow(1,j) + fx |
| 535 |
fRow(2,j) = fRow(2,j) + fy |
| 536 |
fRow(3,j) = fRow(3,j) + fz |
| 537 |
#else |
| 538 |
fTemp(1,j) = fTemp(1,j) - fx |
| 539 |
fTemp(2,j) = fTemp(2,j) - fy |
| 540 |
fTemp(3,j) = fTemp(3,j) - fz |
| 541 |
fTemp(1,i) = fTemp(1,i) + fx |
| 542 |
fTemp(2,i) = fTemp(2,i) + fy |
| 543 |
fTemp(3,i) = fTemp(3,i) + fz |
| 544 |
#endif |
| 545 |
|
| 546 |
if (do_stress) then |
| 547 |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 548 |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 549 |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 550 |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 551 |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 552 |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 553 |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 554 |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 555 |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 556 |
endif |
| 557 |
|
| 558 |
|
| 559 |
|
| 560 |
end subroutine do_pair |
| 561 |
|
| 562 |
|
| 563 |
|
| 564 |
|
| 565 |
|
| 566 |
|
| 567 |
|
| 568 |
|
| 569 |
|
| 570 |
|
| 571 |
|
| 572 |
|
| 573 |
|
| 574 |
|
| 575 |
|
| 576 |
|
| 577 |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 578 |
!---------------- Arguments------------------------------- |
| 579 |
!! index i |
| 580 |
|
| 581 |
!! Position array |
| 582 |
real (kind = dp), dimension(3) :: q_i |
| 583 |
real (kind = dp), dimension(3) :: q_j |
| 584 |
!! x component of vector between i and j |
| 585 |
real ( kind = dp ), intent(out) :: rx_ij |
| 586 |
!! y component of vector between i and j |
| 587 |
real ( kind = dp ), intent(out) :: ry_ij |
| 588 |
!! z component of vector between i and j |
| 589 |
real ( kind = dp ), intent(out) :: rz_ij |
| 590 |
!! magnitude of r squared |
| 591 |
real ( kind = dp ), intent(out) :: r_sq |
| 592 |
!! magnitude of vector r between atoms i and j. |
| 593 |
real ( kind = dp ), intent(out) :: r_ij |
| 594 |
!! wrap into periodic box. |
| 595 |
logical, intent(in) :: wrap |
| 596 |
|
| 597 |
!--------------- Local Variables--------------------------- |
| 598 |
!! Distance between i and j |
| 599 |
real( kind = dp ) :: d(3) |
| 600 |
!---------------- END DECLARATIONS------------------------- |
| 601 |
|
| 602 |
|
| 603 |
! Find distance between i and j |
| 604 |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 605 |
|
| 606 |
! Wrap back into periodic box if necessary |
| 607 |
if ( wrap ) then |
| 608 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 609 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 610 |
end if |
| 611 |
|
| 612 |
! Find Magnitude of the vector |
| 613 |
r_sq = dot_product(d,d) |
| 614 |
r_ij = sqrt(r_sq) |
| 615 |
|
| 616 |
! Set each component for force calculation |
| 617 |
rx_ij = d(1) |
| 618 |
ry_ij = d(2) |
| 619 |
rz_ij = d(3) |
| 620 |
|
| 621 |
|
| 622 |
end subroutine get_interatomic_vector |
| 623 |
|
| 624 |
subroutine zero_module_variables() |
| 625 |
|
| 626 |
#ifndef IS_MPI |
| 627 |
|
| 628 |
pe = 0.0E0_DP |
| 629 |
tauTemp = 0.0_dp |
| 630 |
fTemp = 0.0_dp |
| 631 |
tTemp = 0.0_dp |
| 632 |
#else |
| 633 |
qRow = 0.0_dp |
| 634 |
qCol = 0.0_dp |
| 635 |
|
| 636 |
muRow = 0.0_dp |
| 637 |
muCol = 0.0_dp |
| 638 |
|
| 639 |
u_lRow = 0.0_dp |
| 640 |
u_lCol = 0.0_dp |
| 641 |
|
| 642 |
ARow = 0.0_dp |
| 643 |
ACol = 0.0_dp |
| 644 |
|
| 645 |
fRow = 0.0_dp |
| 646 |
fCol = 0.0_dp |
| 647 |
|
| 648 |
|
| 649 |
tRow = 0.0_dp |
| 650 |
tCol = 0.0_dp |
| 651 |
|
| 652 |
|
| 653 |
|
| 654 |
eRow = 0.0_dp |
| 655 |
eCol = 0.0_dp |
| 656 |
eTemp = 0.0_dp |
| 657 |
#endif |
| 658 |
|
| 659 |
end subroutine zero_module_variables |
| 660 |
|
| 661 |
|
| 662 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 663 |
!! We don't want 2 processors doing the same i j pair twice. |
| 664 |
!! Also checks to see if i and j are the same particle. |
| 665 |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 666 |
!--------------- Arguments-------------------------- |
| 667 |
! Index i |
| 668 |
integer,intent(in) :: atom1 |
| 669 |
! Index j |
| 670 |
integer,intent(in), optional :: atom2 |
| 671 |
! Result do_cycle |
| 672 |
logical :: do_cycle |
| 673 |
!--------------- Local variables-------------------- |
| 674 |
integer :: tag_i |
| 675 |
integer :: tag_j |
| 676 |
integer :: i |
| 677 |
!--------------- END DECLARATIONS------------------ |
| 678 |
do_cycle = .false. |
| 679 |
|
| 680 |
#ifdef IS_MPI |
| 681 |
tag_i = tagRow(atom1) |
| 682 |
#else |
| 683 |
tag_i = tag(atom1) |
| 684 |
#endif |
| 685 |
|
| 686 |
!! Check global excludes first |
| 687 |
if (.not. present(atom2)) then |
| 688 |
do i = 1,nGlobalExcludes |
| 689 |
if (excludeGlobal(i) == tag_i) then |
| 690 |
do_cycle = .true. |
| 691 |
return |
| 692 |
end if |
| 693 |
end do |
| 694 |
return !! return after checking globals |
| 695 |
end if |
| 696 |
|
| 697 |
!! we return if j not present here. |
| 698 |
tag_j = tagColumn(j) |
| 699 |
|
| 700 |
|
| 701 |
|
| 702 |
if (tag_i == tag_j) then |
| 703 |
do_cycle = .true. |
| 704 |
return |
| 705 |
end if |
| 706 |
|
| 707 |
if (tag_i < tag_j) then |
| 708 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 709 |
return |
| 710 |
else |
| 711 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 712 |
endif |
| 713 |
|
| 714 |
|
| 715 |
|
| 716 |
do i = 1, nLocalExcludes |
| 717 |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 718 |
do_cycle = .true. |
| 719 |
return |
| 720 |
end if |
| 721 |
end do |
| 722 |
|
| 723 |
|
| 724 |
end function checkExcludes |
| 725 |
|
| 726 |
|
| 727 |
end module do_Forces |
