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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 1.12 2003-03-12 15:39:01 gezelter Exp $, $Date: 2003-03-12 15:39:01 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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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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!! 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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!! 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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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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|
42 |
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!! Magnitude dipole moment |
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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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!! 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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!! 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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|
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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|
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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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|
58 |
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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 |
63 |
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type(atype), pointer :: Atype_j |
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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 ) :: 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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|
84 |
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real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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|
86 |
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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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|
89 |
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|
90 |
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|
91 |
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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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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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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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FFerror = 0 |
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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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! 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 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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!! initialize local variables |
122 |
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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 |
127 |
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if (isEnsemble("NPT")) do_stress = .true. |
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!! set to wrap |
129 |
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if (isPBC()) wrap = .true. |
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|
131 |
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|
132 |
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|
133 |
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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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|
137 |
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!--------------WARNING........................... |
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! Zero variables, NOTE:::: Forces are zeroed in C |
139 |
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! Zeroing them here could delete previously computed |
140 |
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! Forces. |
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!------------------------------------------------ |
142 |
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call zero_module_variables() |
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|
144 |
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|
145 |
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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) |
121 |
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call gather(q,q_Col,plan_col3d) |
122 |
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|
122 |
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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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|
125 |
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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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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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|
151 |
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call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
152 |
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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: |
185 |
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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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|
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nlist = nlist + 1 |
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endif |
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list(nlist) = j |
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|
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|
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|
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if (rijsq < rcutsq) then |
171 |
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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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|
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Atype_i => identPtrListRow(i)%this |
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|
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do jnab = jbeg, jend |
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j = list(jnab) |
190 |
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Atype_j = identPtrListColumn(j)%this |
191 |
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call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
192 |
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rxij,ryij,rzij,rijsq,r) |
193 |
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|
227 |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
190 |
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|
191 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
192 |
> |
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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|
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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 |
214 |
< |
Atype_j => identPtrList(j)%this |
215 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
216 |
< |
rxij,ryij,rzij,rijsq,r) |
214 |
> |
|
215 |
> |
if (check_exclude(i,j)) cycle inner: |
216 |
> |
|
217 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
218 |
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|
219 |
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if (rijsq < rlistsq) then |
220 |
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|
220 |
> |
|
221 |
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nlist = nlist + 1 |
222 |
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|
223 |
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if (nlist > neighborListSize) then |
230 |
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endif |
231 |
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|
232 |
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list(nlist) = j |
233 |
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|
269 |
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|
233 |
> |
|
234 |
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if (rijsq < rcutsq) then |
235 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
235 |
> |
call do_pair(i, j, rijsq, d) |
236 |
|
endif |
237 |
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endif |
238 |
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enddo inner |
249 |
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! check thiat molecule i has neighbors |
250 |
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if (jbeg .le. jend) then |
251 |
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|
288 |
– |
Atype_i => identPtrList(i)%this |
252 |
|
do jnab = jbeg, jend |
253 |
|
j = list(jnab) |
254 |
< |
Atype_j = identPtrList(j)%this |
255 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
256 |
< |
rxij,ryij,rzij,rijsq,r) |
257 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
254 |
> |
|
255 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
256 |
> |
call do_pair(i, j, rijsq, d) |
257 |
> |
|
258 |
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enddo |
259 |
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endif |
260 |
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enddo |
261 |
|
endif |
262 |
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|
262 |
> |
|
263 |
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#endif |
264 |
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|
265 |
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|
264 |
> |
|
265 |
> |
|
266 |
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#ifdef IS_MPI |
267 |
|
!! distribute all reaction field stuff (or anything for post-pair): |
268 |
|
call scatter(rflRow,rflTemp1,plan_row3d) |
271 |
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rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
272 |
|
end do |
273 |
|
#endif |
274 |
< |
|
274 |
> |
|
275 |
|
! This is the post-pair loop: |
276 |
|
#ifdef IS_MPI |
277 |
< |
|
277 |
> |
|
278 |
|
if (system_has_postpair_atoms) then |
279 |
|
do i = 1, nlocal |
280 |
|
Atype_i => identPtrListRow(i)%this |
281 |
|
call do_postpair(i, Atype_i) |
282 |
|
enddo |
283 |
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endif |
284 |
< |
|
284 |
> |
|
285 |
|
#else |
286 |
< |
|
286 |
> |
|
287 |
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if (system_has_postpair_atoms) then |
288 |
|
do i = 1, natoms |
289 |
|
Atype_i => identPtr(i)%this |
290 |
|
call do_postpair(i, Atype_i) |
291 |
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enddo |
292 |
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endif |
293 |
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|
293 |
> |
|
294 |
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#endif |
295 |
+ |
|
296 |
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|
333 |
– |
|
297 |
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#ifdef IS_MPI |
298 |
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!!distribute forces |
299 |
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|
357 |
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|
358 |
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end subroutine do_preForce |
359 |
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|
397 |
– |
|
398 |
– |
|
399 |
– |
|
400 |
– |
|
401 |
– |
|
402 |
– |
|
403 |
– |
|
404 |
– |
|
405 |
– |
|
406 |
– |
|
407 |
– |
|
408 |
– |
|
360 |
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!! Calculate any post force loop components, i.e. reaction field, etc. |
361 |
|
subroutine do_postForce() |
362 |
|
|
364 |
|
|
365 |
|
end subroutine do_postForce |
366 |
|
|
367 |
+ |
subroutine do_pair(i, j, rijsq, d) |
368 |
|
|
369 |
+ |
integer, intent(in) :: i, j |
370 |
+ |
real ( kind = dp ), intent(in) :: rijsq |
371 |
+ |
real ( kind = dp ) :: r |
372 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
373 |
|
|
374 |
+ |
r = sqrt(rijsq) |
375 |
+ |
|
376 |
+ |
logical :: is_LJ_i, is_LJ_j |
377 |
+ |
logical :: is_DP_i, is_DP_j |
378 |
+ |
logical :: is_Sticky_i, is_Sticky_j |
379 |
+ |
integer :: me_i, me_j |
380 |
|
|
381 |
+ |
#ifdef IS_MPI |
382 |
|
|
383 |
+ |
me_i = atid_row(i) |
384 |
+ |
me_j = atid_col(j) |
385 |
|
|
386 |
+ |
#else |
387 |
|
|
388 |
+ |
me_i = atid(i) |
389 |
+ |
me_j = atid(j) |
390 |
|
|
391 |
+ |
#endif |
392 |
|
|
393 |
+ |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
394 |
+ |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
395 |
|
|
396 |
+ |
if ( is_LJ_i .and. is_LJ_j ) call do_lj_pair(i, j, d, r, rijsq, pot, f) |
397 |
|
|
398 |
+ |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
399 |
+ |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
400 |
|
|
401 |
+ |
if ( is_DP_i .and. is_DP_j ) then |
402 |
|
|
403 |
+ |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t) |
404 |
|
|
429 |
– |
|
430 |
– |
|
431 |
– |
|
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 |
– |
|
405 |
|
if (do_reaction_field) then |
406 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
406 |
> |
call accumulate_rf(i, j, r) |
407 |
|
endif |
408 |
|
|
409 |
|
endif |
410 |
|
|
411 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
412 |
< |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
471 |
< |
endif |
411 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
412 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
413 |
|
|
414 |
< |
#else |
415 |
< |
|
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) |
414 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
415 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t) |
416 |
|
endif |
417 |
|
|
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 |
– |
|
418 |
|
|
419 |
|
end subroutine do_pair |
420 |
|
|
421 |
|
|
422 |
< |
|
423 |
< |
|
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 |
422 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
423 |
> |
|
424 |
|
real (kind = dp), dimension(3) :: q_i |
425 |
|
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 |
426 |
|
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 |
427 |
|
real( kind = dp ) :: d(3) |
537 |
– |
!---------------- END DECLARATIONS------------------------- |
428 |
|
|
539 |
– |
|
540 |
– |
! Find distance between i and j |
429 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
430 |
< |
|
431 |
< |
! Wrap back into periodic box if necessary |
432 |
< |
if ( wrap ) then |
430 |
> |
|
431 |
> |
! Wrap back into periodic box if necessary |
432 |
> |
if ( isPBC() ) then |
433 |
|
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
434 |
|
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
435 |
< |
end if |
435 |
> |
endif |
436 |
|
|
549 |
– |
! Find Magnitude of the vector |
437 |
|
r_sq = dot_product(d,d) |
438 |
< |
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 |
< |
|
438 |
> |
|
439 |
|
end subroutine get_interatomic_vector |
440 |
< |
|
440 |
> |
|
441 |
|
subroutine zero_module_variables() |
442 |
|
|
443 |
|
#ifndef IS_MPI |