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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 1.52 2004-04-28 21:39:22 gezelter Exp $, $Date: 2004-04-28 21:39:22 $, $Name: not supported by cvs2svn $, $Revision: 1.52 $ |
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!! @version $Id: do_Forces.F90,v 1.53 2004-05-01 18:52:38 tim Exp $, $Date: 2004-05-01 18:52:38 $, $Name: not supported by cvs2svn $, $Revision: 1.53 $ |
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module do_Forces |
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use force_globals |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
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SIM_uses_PBC = SimUsesPBC() |
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SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
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!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
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haveSIMvariables = .true. |
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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, qcom, mfact, A, u_l, f, t, tau, pot, & |
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subroutine do_force_loop(q, qcom, A, u_l, f, t, tau, pot, & |
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do_pot_c, do_stress_c, error) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,nLocal) :: q |
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!! molecular center-of-mass position array |
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real ( kind = dp ), dimension(3,nLocal) :: qcom |
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!! mass factors used for molecular cutoffs |
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real ( kind = dp ), dimension(3,nLocal) :: mfact |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,nLocal) :: A |
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!! Unit vectors for dipoles (lab frame) |
