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use vector_class |
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use simulation |
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use status |
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use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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call getMatchingElementList(atypes, "is_Shape", .true., & |
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nShapeTypes, MatchList) |
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call getMatchingElementList(atypes, "is_LJ", .true., & |
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> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
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nLJTypes, MatchList) |
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ShapeMap%n_shapes = nShapeTypes + nLJTypes |
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integer :: status |
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integer :: i, j, l, m, lm, function_type |
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real(kind=dp) :: bigSigma, myBigSigma, thisSigma, coeff, Phunc, spi |
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real(kind=dp) :: costheta, cpi, theta, Pi, phi, thisDP |
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real(kind=dp) :: costheta, cpi, theta, Pi, phi, thisDP, sigma |
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integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
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logical :: thisProperty |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LJ", thisProperty) |
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call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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if (thisProperty) then |
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ShapeMap%Shapes(current)%isLJ = .true. |
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call getElementProperty(atypes, i, "lj_epsilon", thisDP) |
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ShapeMap%Shapes(current)%epsilon = thisDP |
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call getElementProperty(atypes, i, "lj_sigma", thisDP) |
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ShapeMap%Shapes(current)%sigma = thisDP |
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if (thisDP .gt. bigSigma) bigSigma = thisDP |
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ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
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sigma = getSigma(thisIP) |
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ShapeMap%Shapes(current)%sigma = sigma |
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if (sigma .gt. bigSigma) bigSigma = thisDP |
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endif |
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