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!! Calculates Long Range forces Lennard-Jones interactions. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: LJ.F90,v 1.22 2006-04-20 18:24:24 gezelter Exp $, $Date: 2006-04-20 18:24:24 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
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!! @version $Id: LJ.F90,v 1.23 2006-04-21 19:32:07 chrisfen Exp $, $Date: 2006-04-21 19:32:07 $, $Name: not supported by cvs2svn $, $Revision: 1.23 $ |
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module lj |
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use simulation |
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use status |
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use fForceOptions |
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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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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: haveMixingMap = .false. |
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logical, save :: useSplines = .false. |
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: defaultShift = .false. |
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type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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type(cubicSpline), save :: vLJspline |
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type(cubicSpline), save :: vLJpspline |
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type(cubicSpline), save :: vSoftSpline |
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type(cubicSpline), save :: vSoftpSpline |
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public :: newLJtype |
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public :: setLJDefaultCutoff |
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public :: getSigma |
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public :: getEpsilon |
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public :: do_lj_pair |
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public :: destroyLJtypes |
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public :: setLJsplineRmax |
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contains |
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defaultCutoff = thisRcut |
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defaultShift = shiftedPot |
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haveDefaultCutoff = .true. |
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!we only want to build LJ Mixing map and spline if LJ is being used. |
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!we only want to build LJ Mixing map if LJ is being used. |
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if(LJMap%nLJTypes /= 0) then |
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call createMixingMap() |
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call setLJsplineRmax(defaultCutoff) |
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end if |
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end subroutine setLJDefaultCutoff |
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haveMixingMap = .true. |
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end subroutine createMixingMap |
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subroutine setLJsplineRmax(largestRcut) |
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real( kind = dp ), intent(in) :: largestRcut |
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real( kind = dp ) :: s, bigS, smallS, rmax, rmin |
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integer :: np, i |
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if (LJMap%nLJtypes .ne. 0) then |
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! |
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! find the largest and smallest values of sigma that we'll need |
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! |
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bigS = 0.0_DP |
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smallS = 1.0e9 |
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do i = 1, LJMap%nLJtypes |
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s = LJMap%LJtypes(i)%sigma |
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if (s .gt. bigS) bigS = s |
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if (s .lt. smallS) smallS = s |
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enddo |
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! |
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! give ourselves a 20% margin just in case |
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! |
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rmax = 1.2 * largestRcut / smallS |
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! |
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! assume atoms will never get closer than 1 angstrom |
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! |
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rmin = 1 / bigS |
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! |
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! assume 500 points is enough |
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! |
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np = 500 |
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write(*,*) 'calling setupSplines with rmin = ', rmin, ' rmax = ', rmax, & |
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' np = ', np |
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call setupSplines(rmin, rmax, np) |
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endif |
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return |
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end subroutine setLJsplineRmax |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
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pot, f, do_pot) |
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haveMixingMap = .false. |
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call deleteSpline(vLJspline) |
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call deleteSpline(vLJpspline) |
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call deleteSpline(vSoftSpline) |
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call deleteSpline(vSoftpSpline) |
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end subroutine destroyLJTypes |
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subroutine getLJfunc(r, myPot, myDeriv) |
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real(kind=dp) :: a, b, c, d, dx |
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integer :: j |
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if (useSplines) then |
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call lookupUniformSpline1d(vLJSpline, r, myPot, myDeriv) |
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else |
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ri = 1.0_DP / r |
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ri2 = ri*ri |
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ri6 = ri2*ri2*ri2 |
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ri7 = ri6*ri |
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ri12 = ri6*ri6 |
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ri13 = ri12*ri |
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myPot = 4.0_DP * (ri12 - ri6) |
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myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
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endif |
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ri = 1.0_DP / r |
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ri2 = ri*ri |
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ri6 = ri2*ri2*ri2 |
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ri7 = ri6*ri |
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ri12 = ri6*ri6 |
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ri13 = ri12*ri |
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|
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myPot = 4.0_DP * (ri12 - ri6) |
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myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
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return |
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end subroutine getLJfunc |
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real(kind=dp) :: a, b, c, d, dx |
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integer :: j |
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if (useSplines) then |
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call lookupUniformSpline1d(vSoftSpline, r, myPot, myDeriv) |
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else |
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ri = 1.0_DP / r |
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ri2 = ri*ri |
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ri6 = ri2*ri2*ri2 |
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ri7 = ri6*ri |
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myPot = 4.0_DP * (ri6) |
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myDeriv = - 24.0_DP * ri7 |
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endif |
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ri = 1.0_DP / r |
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ri2 = ri*ri |
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ri6 = ri2*ri2*ri2 |
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ri7 = ri6*ri |
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myPot = 4.0_DP * (ri6) |
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myDeriv = - 24.0_DP * ri7 |
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return |
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end subroutine getSoftFunc |
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subroutine setupSplines(rmin, rmax, np) |
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real( kind = dp ), intent(in) :: rmin, rmax |
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integer, intent(in) :: np |
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real( kind = dp ) :: rvals(np), vLJ(np), vLJp(np), vSoft(np), vSoftp(np) |
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real( kind = dp ) :: dr, r, ri, ri2, ri6, ri7, ri12, ri13 |
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integer :: i |
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dr = (rmax-rmin) / float(np-1) |
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do i = 1, np |
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r = rmin + dble(i-1)*dr |
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ri = 1.0_DP / r |
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ri2 = ri*ri |
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ri6 = ri2*ri2*ri2 |
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ri7 = ri6*ri |
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ri12 = ri6*ri6 |
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ri13 = ri12*ri |
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rvals(i) = r |
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vLJ(i) = 4.0_DP * (ri12 - ri6) |
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vLJp(i) = 24.0_DP * (ri7 - 2.0_DP * ri13) |
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vSoft(i) = 4.0_DP * (ri6) |
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vSoftp(i) = - 24.0_DP * ri7 |
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enddo |
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call newSpline(vLJspline, rvals, vLJ, .true.) |
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call newSpline(vLJpspline, rvals, vLJp, .true.) |
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call newSpline(vSoftSpline, rvals, vSoft, .true.) |
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call newSpline(vSoftpSpline, rvals, vSoftp, .true.) |
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return |
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end subroutine setupSplines |
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end module lj |
