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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.13 2005-04-15 22:03:37 gezelter Exp $, $Date: 2005-04-15 22:03:37 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: doForces.F90,v 1.18 2005-05-18 18:31:40 chrisfen Exp $, $Date: 2005-05-18 18:31:40 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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module doForces |
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logical, save :: FF_uses_Charges |
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logical, save :: FF_uses_Dipoles |
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logical, save :: FF_uses_Quadrupoles |
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logical, save :: FF_uses_sticky |
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logical, save :: FF_uses_Sticky |
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logical, save :: FF_uses_StickyPower |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: FF_uses_Shapes |
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logical, save :: SIM_uses_Dipoles |
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logical, save :: SIM_uses_Quadrupoles |
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logical, save :: SIM_uses_Sticky |
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logical, save :: SIM_uses_StickyPower |
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logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_Shapes |
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logical :: is_Dipole = .false. |
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logical :: is_Quadrupole = .false. |
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logical :: is_Sticky = .false. |
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logical :: is_StickyPower = .false. |
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logical :: is_GayBerne = .false. |
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logical :: is_EAM = .false. |
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logical :: is_Shape = .false. |
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
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PropertyMap(i)%is_StickyPower = thisProperty |
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call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
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PropertyMap(i)%is_GayBerne = thisProperty |
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SIM_uses_Charges = SimUsesCharges() |
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SIM_uses_Dipoles = SimUsesDipoles() |
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SIM_uses_Sticky = SimUsesSticky() |
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SIM_uses_StickyPower = SimUsesStickyPower() |
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SIM_uses_GayBerne = SimUsesGayBerne() |
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SIM_uses_EAM = SimUsesEAM() |
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SIM_uses_Shapes = SimUsesShapes() |
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FF_uses_Charges = .false. |
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FF_uses_Dipoles = .false. |
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FF_uses_Sticky = .false. |
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FF_uses_StickyPower = .false. |
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FF_uses_GayBerne = .false. |
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FF_uses_EAM = .false. |
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FF_uses_Shapes = .false. |
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FF_uses_DirectionalAtoms = .true. |
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endif |
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call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
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MatchList) |
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if (nMatches .gt. 0) then |
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FF_uses_StickyPower = .true. |
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FF_uses_DirectionalAtoms = .true. |
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endif |
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call getMatchingElementList(atypes, "is_GayBerne", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
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real ( kind = dp ), intent(inout) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: d(3) |
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real ( kind = dp ) :: ebalance |
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integer :: me_i, me_j |
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r = sqrt(rijsq) |
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if (PropertyMap(me_i)%is_Electrostatic .and. & |
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PropertyMap(me_j)%is_Electrostatic) then |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, eFrame, f, t, do_pot) |
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pot, eFrame, f, t, do_pot, ebalance) |
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endif |
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if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
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endif |
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if (FF_uses_StickyPower .and. SIM_uses_stickypower) then |
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if ( PropertyMap(me_i)%is_StickyPower .and. & |
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PropertyMap(me_j)%is_StickyPower) then |
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call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot, ebalance) |
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endif |
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endif |
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if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
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if ( PropertyMap(me_i)%is_GayBerne .and. & |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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if ( (PropertyMap(me_i)%is_Shape .and. & |
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PropertyMap(me_j)%is_LennardJones) .or. & |
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(PropertyMap(me_i)%is_LennardJones .and. & |
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PropertyMap(me_j)%is_Shape) ) then |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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endif |
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end subroutine do_pair |
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logical :: doesit |
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doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
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FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
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FF_uses_GayBerne .or. FF_uses_Shapes |
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FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
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end function FF_UsesDirectionalAtoms |
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function FF_RequiresPrepairCalc() result(doesit) |
