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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 1.79 2006-04-20 18:24:24 gezelter Exp $, $Date: 2006-04-20 18:24:24 $, $Name: not supported by cvs2svn $, $Revision: 1.79 $ |
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!! @version $Id: doForces.F90,v 1.80 2006-04-21 19:32:07 chrisfen Exp $, $Date: 2006-04-21 19:32:07 $, $Name: not supported by cvs2svn $, $Revision: 1.80 $ |
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module doForces |
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use eam |
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use suttonchen |
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use status |
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– |
use interpolation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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INTEGER, PARAMETER:: np = 500 |
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: haveElectrostaticSummationMethod = .false. |
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logical, save :: haveCutoffPolicy = .false. |
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logical, save :: VisitCutoffsAfterComputing = .false. |
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logical, save :: haveSplineSqrt = .false. |
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
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end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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! variables for the spline of the sqrt |
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type(cubicSpline), save :: splineSqrt |
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logical, save :: useSpline = .true. |
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contains |
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call setCutoffSC( defaultRcut ) |
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call set_switch(defaultRsw, defaultRcut) |
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call setHmatDangerousRcutValue(defaultRcut) |
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call setupSplineSqrt(defaultRcut) |
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haveDefaultCutoffs = .true. |
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haveGtypeCutoffMap = .false. |
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if (VisitCutoffsAfterComputing) then |
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call set_switch(largestRcut, largestRcut) |
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call setHmatDangerousRcutValue(largestRcut) |
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call setLJsplineRmax(largestRcut) |
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call setCutoffEAM(largestRcut) |
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call setCutoffSC(largestRcut) |
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VisitCutoffsAfterComputing = .false. |
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endif |
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|
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if (.not. haveSplineSqrt) then |
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call setupSplineSqrt(largestRcut) |
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endif |
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if (.not. haveSIMvariables) then |
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integer :: iHash |
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if (useSpline) then |
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call lookupUniformSpline(splineSqrt, rijsq, r) |
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else |
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r = sqrt(rijsq) |
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endif |
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r = sqrt(rijsq) |
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vpair = 0.0d0 |
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fpair(1:3) = 0.0d0 |
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integer :: me_i, me_j, iHash |
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if (useSpline) then |
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call lookupUniformSpline(splineSqrt, rijsq, r) |
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else |
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r = sqrt(rijsq) |
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endif |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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end subroutine add_stress_tensor |
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|
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subroutine setupSplineSqrt(rmax) |
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real(kind=dp), intent(in) :: rmax |
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real(kind=dp), dimension(np) :: xvals, yvals |
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real(kind=dp) :: r2_1, r2_n, dx, r2 |
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integer :: i |
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|
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r2_1 = 0.5d0 |
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r2_n = rmax*rmax |
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dx = (r2_n-r2_1) / dble(np-1) |
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|
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do i = 1, np |
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r2 = r2_1 + dble(i-1)*dx |
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xvals(i) = r2 |
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yvals(i) = dsqrt(r2) |
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enddo |
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|
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call newSpline(splineSqrt, xvals, yvals, .true.) |
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|
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haveSplineSqrt = .true. |
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return |
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end subroutine setupSplineSqrt |
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|
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subroutine deleteSplineSqrt() |
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call deleteSpline(splineSqrt) |
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haveSplineSqrt = .false. |
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return |
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end subroutine deleteSplineSqrt |
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|
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end module doForces |
