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!! Calculates Long Range forces. |
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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 1.5 2003-03-07 18:26:30 chuckv Exp $, $Date: 2003-03-07 18:26:30 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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!! @version $Id: do_Forces.F90,v 1.6 2003-03-10 14:53:36 gezelter Exp $, $Date: 2003-03-10 14:53:36 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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real( kind = dp ) :: drdz = 0.0_dp |
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#ifdef IS_MPI |
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if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
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call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
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endif |
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if (Atype_i%is_dp .and. Atype_j%is_dp) then |
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#ifdef IS_MPI |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
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#else |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ul(:,i), ul(:,j), rt, rrf, pot) |
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#endif |
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if (do_reaction_field) then |
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#ifdef IS_MPI |
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call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
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ulRow(:i), ulCol(:,j), rt, rrf) |
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endif |
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endif |
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if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
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call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
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endif |
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#else |
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if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
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call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
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endif |
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if (Atype_i%is_dp .and. Atype_j%is_dp) then |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ul(:,i), ul(:,j), rt, rrf, pot) |
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if (do_reaction_field) then |
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call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
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ul(:,i), ul(:,j), rt, rrf) |
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#endif |
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endif |
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endif |
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if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
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call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
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endif |
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#endif |
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#ifdef IS_MPI |
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eRow(i) = eRow(i) + pot*0.5 |
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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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#ifdef IS_MPI |
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fCol(1,j) = fCol(1,j) - fx |
