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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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!! @version $Id: do_Forces.F90,v 1.13 2003-03-12 19:10:54 gezelter Exp $, $Date: 2003-03-12 19:10:54 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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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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use lj |
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use neighborLists |
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use lj_FF |
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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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implicit none |
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PRIVATE |
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public :: do_force_loop |
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public :: do_force_loop |
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logical :: do_pot |
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logical :: do_stress |
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|
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contains |
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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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!! 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, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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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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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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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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!! 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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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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integer :: FFerror |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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#endif |
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type(atype), pointer :: Atype_i |
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type(atype), pointer :: Atype_j |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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integer :: nlist |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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!! Local arrays needed for MPI |
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#endif |
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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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|
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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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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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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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FFerror = 0 |
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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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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! 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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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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!! See if we need to update neighbor lists |
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call checkNeighborList(natoms, q, rcut, rlist, 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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!! 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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! 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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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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inner: do j = 1, ncol |
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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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! 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 (check_exclude(i,j)) cycle inner: |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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|
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if (rijsq < rlistsq) then |
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nlist = nlist + 1 |
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if (nlist > neighborListSize) then |
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call expandList(listerror) |
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call expandNeighborList(nlocal, 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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endif |
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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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call do_pair(i, j, rijsq, d) |
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endif |
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endif |
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enddo inner |
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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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Atype_i => identPtrListRow(i)%this |
175 |
> |
|
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do jnab = jbeg, jend |
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j = list(jnab) |
178 |
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Atype_j = identPtrListColumn(j)%this |
179 |
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call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
180 |
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rxij,ryij,rzij,rijsq,r) |
181 |
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|
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
178 |
> |
|
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> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
180 |
> |
call do_pair(i, j, rijsq, d) |
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> |
|
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enddo |
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endif |
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enddo |
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
244 |
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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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inner: do j = i+1, natoms |
202 |
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Atype_j => identPtrList(j)%this |
203 |
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call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
204 |
< |
rxij,ryij,rzij,rijsq,r) |
202 |
> |
|
203 |
> |
if (check_exclude(i,j)) cycle inner: |
204 |
> |
|
205 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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207 |
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if (rijsq < rlistsq) then |
208 |
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|
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nlist = nlist + 1 |
210 |
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211 |
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if (nlist > neighborListSize) then |
212 |
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call expandList(listerror) |
212 |
> |
call expandList(natoms, listerror) |
213 |
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if (listerror /= 0) then |
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FFerror = -1 |
215 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
218 |
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endif |
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220 |
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list(nlist) = j |
221 |
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|
269 |
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|
221 |
> |
|
222 |
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if (rijsq < rcutsq) then |
223 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
223 |
> |
call do_pair(i, j, rijsq, d) |
224 |
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endif |
225 |
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endif |
226 |
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enddo inner |
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! check thiat molecule i has neighbors |
238 |
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if (jbeg .le. jend) then |
239 |
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|
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Atype_i => identPtrList(i)%this |
240 |
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do jnab = jbeg, jend |
241 |
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j = list(jnab) |
242 |
< |
Atype_j = identPtrList(j)%this |
243 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
244 |
< |
rxij,ryij,rzij,rijsq,r) |
245 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
242 |
> |
|
243 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
244 |
> |
call do_pair(i, j, rijsq, d) |
245 |
> |
|
246 |
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enddo |
247 |
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endif |
248 |
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enddo |
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endif |
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> |
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#endif |
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> |
|
254 |
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#ifdef IS_MPI |
255 |
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!! distribute all reaction field stuff (or anything for post-pair): |
256 |
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call scatter(rflRow,rflTemp1,plan_row3d) |
259 |
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rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
260 |
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end do |
261 |
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#endif |
262 |
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> |
|
263 |
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! This is the post-pair loop: |
264 |
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#ifdef IS_MPI |
265 |
< |
|
265 |
> |
|
266 |
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if (system_has_postpair_atoms) then |
267 |
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do i = 1, nlocal |
268 |
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Atype_i => identPtrListRow(i)%this |
269 |
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call do_postpair(i, Atype_i) |
270 |
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enddo |
271 |
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endif |
272 |
< |
|
272 |
> |
|
273 |
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#else |
274 |
< |
|
274 |
> |
|
275 |
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if (system_has_postpair_atoms) then |
276 |
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do i = 1, natoms |
277 |
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Atype_i => identPtr(i)%this |
278 |
|
call do_postpair(i, Atype_i) |
279 |
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enddo |
280 |
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endif |
281 |
< |
|
281 |
> |
|
282 |
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#endif |
283 |
+ |
|
284 |
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|
333 |
– |
|
285 |
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#ifdef IS_MPI |
286 |
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!!distribute forces |
287 |
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|
345 |
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|
346 |
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end subroutine do_preForce |
347 |
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|
397 |
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398 |
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399 |
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400 |
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401 |
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402 |
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403 |
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404 |
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405 |
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406 |
– |
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407 |
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|
408 |
– |
|
348 |
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!! Calculate any post force loop components, i.e. reaction field, etc. |
349 |
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subroutine do_postForce() |
350 |
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|
352 |
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|
353 |
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end subroutine do_postForce |
354 |
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|
355 |
+ |
subroutine do_pair(i, j, rijsq, d) |
356 |
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|
357 |
+ |
integer, intent(in) :: i, j |
358 |
+ |
real ( kind = dp ), intent(in) :: rijsq |
359 |
+ |
real ( kind = dp ) :: r |
360 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
361 |
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|
362 |
< |
|
419 |
< |
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420 |
< |
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421 |
< |
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422 |
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423 |
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424 |
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425 |
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426 |
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427 |
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428 |
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429 |
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430 |
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431 |
< |
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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 |
362 |
> |
r = sqrt(rijsq) |
363 |
|
|
364 |
+ |
logical :: is_LJ_i, is_LJ_j |
365 |
+ |
logical :: is_DP_i, is_DP_j |
366 |
+ |
logical :: is_Sticky_i, is_Sticky_j |
367 |
+ |
integer :: me_i, me_j |
368 |
|
|
369 |
|
#ifdef IS_MPI |
370 |
|
|
371 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
372 |
< |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
455 |
< |
pot, f) |
456 |
< |
endif |
371 |
> |
me_i = atid_row(i) |
372 |
> |
me_j = atid_col(j) |
373 |
|
|
374 |
< |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
374 |
> |
#else |
375 |
|
|
376 |
< |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
377 |
< |
rt, rrf, pot, u_l, f, t) |
376 |
> |
me_i = atid(i) |
377 |
> |
me_j = atid(j) |
378 |
|
|
379 |
< |
if (do_reaction_field) then |
464 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
465 |
< |
endif |
379 |
> |
#endif |
380 |
|
|
381 |
< |
endif |
381 |
> |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
382 |
> |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
383 |
|
|
384 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
385 |
< |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
471 |
< |
endif |
384 |
> |
if ( is_LJ_i .and. is_LJ_j ) & |
385 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
386 |
|
|
387 |
< |
#else |
387 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
388 |
> |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
389 |
|
|
390 |
< |
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 |
390 |
> |
if ( is_DP_i .and. is_DP_j ) then |
391 |
|
|
392 |
< |
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) |
392 |
> |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
393 |
|
|
394 |
|
if (do_reaction_field) then |
395 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
395 |
> |
call accumulate_rf(i, j, r) |
396 |
|
endif |
397 |
|
|
398 |
|
endif |
399 |
|
|
400 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
401 |
< |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
400 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
401 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
402 |
> |
|
403 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
404 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, do_pot, do_stress) |
405 |
|
endif |
406 |
|
|
494 |
– |
#endif |
495 |
– |
|
407 |
|
|
408 |
|
end subroutine do_pair |
409 |
|
|
410 |
|
|
411 |
< |
|
412 |
< |
|
502 |
< |
|
503 |
< |
|
504 |
< |
|
505 |
< |
|
506 |
< |
|
507 |
< |
|
508 |
< |
|
509 |
< |
|
510 |
< |
|
511 |
< |
|
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 |
411 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
412 |
> |
|
413 |
|
real (kind = dp), dimension(3) :: q_i |
414 |
|
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 |
415 |
|
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 |
416 |
|
real( kind = dp ) :: d(3) |
537 |
– |
!---------------- END DECLARATIONS------------------------- |
417 |
|
|
539 |
– |
|
540 |
– |
! Find distance between i and j |
418 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
419 |
< |
|
420 |
< |
! Wrap back into periodic box if necessary |
421 |
< |
if ( wrap ) then |
419 |
> |
|
420 |
> |
! Wrap back into periodic box if necessary |
421 |
> |
if ( isPBC() ) then |
422 |
|
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
423 |
|
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
424 |
< |
end if |
424 |
> |
endif |
425 |
|
|
549 |
– |
! Find Magnitude of the vector |
426 |
|
r_sq = dot_product(d,d) |
427 |
< |
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 |
< |
|
427 |
> |
|
428 |
|
end subroutine get_interatomic_vector |
429 |
+ |
|
430 |
+ |
subroutine zero_work_arrays() |
431 |
+ |
|
432 |
+ |
#ifdef IS_MPI |
433 |
|
|
434 |
< |
subroutine zero_module_variables() |
435 |
< |
|
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 |
434 |
> |
q_Row = 0.0_dp |
435 |
> |
q_Col = 0.0_dp |
436 |
|
|
437 |
< |
muRow = 0.0_dp |
438 |
< |
muCol = 0.0_dp |
437 |
> |
u_l_Row = 0.0_dp |
438 |
> |
u_l_Col = 0.0_dp |
439 |
|
|
440 |
< |
u_lRow = 0.0_dp |
441 |
< |
u_lCol = 0.0_dp |
440 |
> |
A_Row = 0.0_dp |
441 |
> |
A_Col = 0.0_dp |
442 |
|
|
443 |
< |
ARow = 0.0_dp |
444 |
< |
ACol = 0.0_dp |
445 |
< |
|
446 |
< |
fRow = 0.0_dp |
447 |
< |
fCol = 0.0_dp |
448 |
< |
|
449 |
< |
|
586 |
< |
tRow = 0.0_dp |
587 |
< |
tCol = 0.0_dp |
443 |
> |
f_Row = 0.0_dp |
444 |
> |
f_Col = 0.0_dp |
445 |
> |
f_Temp = 0.0_dp |
446 |
> |
|
447 |
> |
t_Row = 0.0_dp |
448 |
> |
t_Col = 0.0_dp |
449 |
> |
t_Temp = 0.0_dp |
450 |
|
|
451 |
< |
|
451 |
> |
pot_Row = 0.0_dp |
452 |
> |
pot_Col = 0.0_dp |
453 |
> |
pot_Temp = 0.0_dp |
454 |
|
|
591 |
– |
eRow = 0.0_dp |
592 |
– |
eCol = 0.0_dp |
593 |
– |
eTemp = 0.0_dp |
455 |
|
#endif |
456 |
|
|
457 |
< |
end subroutine zero_module_variables |
457 |
> |
tau_Temp = 0.0_dp |
458 |
> |
virial_Temp = 0.0_dp |
459 |
> |
|
460 |
> |
end subroutine zero_work_arrays |
461 |
> |
|
462 |
|
|
598 |
– |
|
463 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
464 |
|
!! We don't want 2 processors doing the same i j pair twice. |
465 |
|
!! Also checks to see if i and j are the same particle. |