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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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|
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|
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module shapes |
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use force_globals |
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implicit none |
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PRIVATE |
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INTEGER, PARAMETER:: CHEBYSHEV_TN = 1 |
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INTEGER, PARAMETER:: CHEBYSHEV_UN = 2 |
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INTEGER, PARAMETER:: LAGUERRE = 3 |
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public :: do_shape_pair |
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public :: newShapeType |
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public :: complete_Shape_FF |
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public :: destroyShapeTypes |
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|
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– |
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type, private :: Shape |
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integer :: atid |
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integer :: nContactFuncs |
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real ( kind = dp ) :: epsilon |
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real ( kind = dp ) :: sigma |
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end type Shape |
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type, private :: ShapeList |
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integer :: n_shapes = 0 |
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integer :: currentShape = 0 |
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type (Shape), pointer :: Shapes(:) => null() |
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integer, pointer :: atidToShape(:) => null() |
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end type ShapeList |
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type(ShapeList), save :: ShapeMap |
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|
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integer :: lmax |
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call getMatchingElementList(atypes, "is_Shape", .true., & |
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nShapeTypes, MatchList) |
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> |
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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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allocate(ShapeMap%Shapes(nShapeTypes + nLJTypes)) |
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ntypes = getSize(atypes) |
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> |
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allocate(ShapeMap%atidToShape(0:ntypes)) |
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end if |
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> |
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ShapeMap%currentShape = ShapeMap%currentShape + 1 |
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current = ShapeMap%currentShape |
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bigL = -1 |
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bigM = -1 |
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do j = 1, ShapeMap%Shapes(current)%nContactFuncs |
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if (ShapeMap%Shapes(current)%ContactFuncLValue(j) .gt. bigL) then |
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bigL = ShapeMap%Shapes(current)%ContactFuncLValue(j) |
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type(Shape), intent(inout) :: myShape |
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integer, intent(out) :: stat |
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integer :: alloc_stat |
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> |
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stat = 0 |
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if (associated(myShape%contactFuncLValue)) then |
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deallocate(myShape%contactFuncLValue) |
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return |
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|
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end subroutine allocateShape |
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> |
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subroutine complete_Shape_FF(status) |
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integer :: status |
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integer :: i, j, l, m, lm, function_type |
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status = -1 |
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return |
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end if |
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> |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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|
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! atypes comes from c side |
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do i = 0, nAtypes |
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call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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> |
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if (thisProperty) then |
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> |
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ShapeMap%currentShape = ShapeMap%currentShape + 1 |
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current = ShapeMap%currentShape |
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ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
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ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
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endif |
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end do |
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haveShapeMap = .true. |
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end subroutine complete_Shape_FF |
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subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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INTEGER, PARAMETER:: LMAX = 64 |
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INTEGER, PARAMETER:: MMAX = 64 |
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|
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real (kind=dp), intent(inout) :: rij, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, vpair, sw |
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real (kind=dp) :: pot, vpair, sw, dswdr |
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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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integer :: l, m, lm, id1, id2, localError, function_type |
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real (kind=dp) :: sigma_i, s_i, eps_i, sigma_j, s_j, eps_j |
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real (kind=dp) :: coeff |
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real (kind=dp) :: pot_temp |
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|
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real (kind=dp) :: dsigmaidx, dsigmaidy, dsigmaidz |
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real (kind=dp) :: dsigmaidux, dsigmaiduy, dsigmaiduz |
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|
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
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|
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real (kind=dp) :: sti2, stj2 |
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|
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real (kind=dp) :: proji, proji3, projj, projj3 |
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real (kind=dp) :: cti, ctj, cpi, cpj, spi, spj |
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real (kind=dp) :: Phunc, sigma, s, eps, rtdenom, rt |
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real (kind=dp) :: dsduxi, dsduyi, dsduzi |
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real (kind=dp) :: dsdxj, dsdyj, dsdzj |
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real (kind=dp) :: dsduxj, dsduyj, dsduzj |
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real (kind=dp) :: depsdxi, depsdyi, depsdzi |
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real (kind=dp) :: depsduxi, depsduyi, depsduzi |
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real (kind=dp) :: depsdxj, depsdyj, depsdzj |
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call handleError("calc_shape", "NO SHAPEMAP!!!!") |
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return |
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endif |
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!! We assume that the rotation matrices have already been calculated |
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!! and placed in the A array. |
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r3 = r2*rij |
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r5 = r3*r2 |
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drdxi = -d(1) / rij |
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drdyi = -d(2) / rij |
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drdzi = -d(3) / rij |
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drdxj = d(1) / rij |
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drdyj = d(2) / rij |
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drdzj = d(3) / rij |
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< |
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> |
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! find the atom type id (atid) for each atom: |
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#ifdef IS_MPI |
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atid1 = atid_Row(atom1) |
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#ifdef IS_MPI |
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! rotate the inter-particle separation into the two different |
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! body-fixed coordinate systems: |
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> |
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xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
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yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
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zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
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< |
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> |
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#else |
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! rotate the inter-particle separation into the two different |
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! body-fixed coordinate systems: |
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< |
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> |
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xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
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yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
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zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 560 |
< |
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| 560 |
> |
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| 561 |
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#endif |
| 562 |
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|
| 563 |
|
xi2 = xi*xi |
| 564 |
|
yi2 = yi*yi |
| 565 |
< |
zi2 = zi*zi |
| 521 |
< |
|
| 522 |
< |
proji = sqrt(xi2 + yi2) |
| 523 |
< |
proji3 = proji*proji*proji |
| 524 |
< |
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| 565 |
> |
zi2 = zi*zi |
| 566 |
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cti = zi / rij |
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|
| 568 |
+ |
if (cti .gt. 1.0_dp) cti = 1.0_dp |
| 569 |
+ |
if (cti .lt. -1.0_dp) cti = -1.0_dp |
| 570 |
+ |
|
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dctidx = - zi * xi / r3 |
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dctidy = - zi * yi / r3 |
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dctidz = 1.0d0 / rij - zi2 / r3 |
| 574 |
< |
dctidux = yi / rij |
| 575 |
< |
dctiduy = -xi / rij |
| 576 |
< |
dctiduz = 0.0d0 |
| 577 |
< |
|
| 578 |
< |
cpi = xi / proji |
| 579 |
< |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
| 580 |
< |
dcpidy = - xi * yi / proji3 |
| 581 |
< |
dcpidz = 0.0d0 |
| 582 |
< |
dcpidux = xi * yi * zi / proji3 |
| 583 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
| 584 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
| 585 |
< |
|
| 586 |
< |
spi = yi / proji |
| 587 |
< |
dspidx = - xi * yi / proji3 |
| 588 |
< |
dspidy = 1.0d0 / proji - yi2 / proji3 |
| 574 |
> |
dctidux = - (zi * xi2) / r3 |
| 575 |
> |
dctiduy = - (zi * yi2) / r3 |
| 576 |
> |
dctiduz = zi / rij - (zi2 * zi) / r3 |
| 577 |
> |
|
| 578 |
> |
! this is an attempt to try to truncate the singularity when |
| 579 |
> |
! sin(theta) is near 0.0: |
| 580 |
> |
|
| 581 |
> |
sti2 = 1.0_dp - cti*cti |
| 582 |
> |
if (dabs(sti2) .lt. 1.0d-12) then |
| 583 |
> |
proji = sqrt(rij * 1.0d-12) |
| 584 |
> |
dcpidx = 1.0d0 / proji |
| 585 |
> |
dcpidy = 0.0d0 |
| 586 |
> |
dcpidux = xi / proji |
| 587 |
> |
dcpiduy = 0.0d0 |
| 588 |
> |
dspidx = 0.0d0 |
| 589 |
> |
dspidy = 1.0d0 / proji |
| 590 |
> |
dspidux = 0.0d0 |
| 591 |
> |
dspiduy = yi / proji |
| 592 |
> |
else |
| 593 |
> |
proji = sqrt(xi2 + yi2) |
| 594 |
> |
proji3 = proji*proji*proji |
| 595 |
> |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
| 596 |
> |
dcpidy = - xi * yi / proji3 |
| 597 |
> |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
| 598 |
> |
dcpiduy = - (xi * yi2) / proji3 |
| 599 |
> |
dspidx = - xi * yi / proji3 |
| 600 |
> |
dspidy = 1.0d0 / proji - yi2 / proji3 |
| 601 |
> |
dspidux = - (yi * xi2) / proji3 |
| 602 |
> |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
| 603 |
> |
endif |
| 604 |
> |
|
| 605 |
> |
cpi = xi / proji |
| 606 |
> |
dcpidz = 0.0d0 |
| 607 |
> |
dcpiduz = 0.0d0 |
| 608 |
> |
|
| 609 |
> |
spi = yi / proji |
| 610 |
|
dspidz = 0.0d0 |
| 611 |
< |
dspidux = -zi * (1.0d0 / proji - yi2 / proji3) |
| 547 |
< |
dspiduy = xi * yi * zi / proji3 |
| 548 |
< |
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
| 611 |
> |
dspiduz = 0.0d0 |
| 612 |
|
|
| 613 |
|
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
| 614 |
|
ShapeMap%Shapes(st1)%bigL, LMAX, & |
| 618 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
| 619 |
|
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
| 620 |
|
CHEBYSHEV_UN, um_i, dum_i) |
| 621 |
< |
|
| 621 |
> |
|
| 622 |
|
sigma_i = 0.0d0 |
| 623 |
|
s_i = 0.0d0 |
| 624 |
|
eps_i = 0.0d0 |
| 673 |
|
Phunc * dlm_i(m,l) * dctidy |
| 674 |
|
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
| 675 |
|
Phunc * dlm_i(m,l) * dctidz |
| 676 |
< |
|
| 676 |
> |
|
| 677 |
|
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
| 678 |
|
Phunc * dlm_i(m,l) * dctidux |
| 679 |
|
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
| 688 |
|
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
| 689 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
| 690 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
| 691 |
< |
|
| 691 |
> |
|
| 692 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
| 693 |
|
Phunc = coeff * tm_i(m) |
| 694 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 708 |
|
endif |
| 709 |
|
|
| 710 |
|
s_i = s_i + plm_i(m,l)*Phunc |
| 711 |
< |
|
| 711 |
> |
|
| 712 |
|
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
| 713 |
|
Phunc * dlm_i(m,l) * dctidx |
| 714 |
|
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
| 715 |
|
Phunc * dlm_i(m,l) * dctidy |
| 716 |
|
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
| 717 |
|
Phunc * dlm_i(m,l) * dctidz |
| 718 |
< |
|
| 718 |
> |
|
| 719 |
|
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
| 720 |
|
Phunc * dlm_i(m,l) * dctidux |
| 721 |
|
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
| 724 |
|
Phunc * dlm_i(m,l) * dctiduz |
| 725 |
|
|
| 726 |
|
end do |
| 727 |
< |
|
| 727 |
> |
|
| 728 |
|
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
| 729 |
|
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
| 730 |
|
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
| 731 |
|
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
| 732 |
|
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
| 733 |
< |
|
| 733 |
> |
|
| 734 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
| 735 |
|
Phunc = coeff * tm_i(m) |
| 736 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 750 |
|
endif |
| 751 |
|
|
| 752 |
|
eps_i = eps_i + plm_i(m,l)*Phunc |
| 753 |
< |
|
| 753 |
> |
|
| 754 |
|
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
| 755 |
|
Phunc * dlm_i(m,l) * dctidx |
| 756 |
|
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
| 757 |
|
Phunc * dlm_i(m,l) * dctidy |
| 758 |
|
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
| 759 |
|
Phunc * dlm_i(m,l) * dctidz |
| 760 |
< |
|
| 760 |
> |
|
| 761 |
|
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
| 762 |
|
Phunc * dlm_i(m,l) * dctidux |
| 763 |
|
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
| 768 |
|
end do |
| 769 |
|
|
| 770 |
|
endif |
| 708 |
– |
|
| 709 |
– |
! now do j: |
| 771 |
|
|
| 772 |
+ |
! now do j: |
| 773 |
+ |
|
| 774 |
|
if (ShapeMap%Shapes(st2)%isLJ) then |
| 775 |
|
sigma_j = ShapeMap%Shapes(st2)%sigma |
| 776 |
|
s_j = ShapeMap%Shapes(st2)%sigma |
| 794 |
|
depsjduy = 0.0d0 |
| 795 |
|
depsjduz = 0.0d0 |
| 796 |
|
else |
| 797 |
< |
|
| 797 |
> |
|
| 798 |
|
#ifdef IS_MPI |
| 799 |
|
! rotate the inter-particle separation into the two different |
| 800 |
|
! body-fixed coordinate systems: |
| 801 |
|
! negative sign because this is the vector from j to i: |
| 802 |
< |
|
| 802 |
> |
|
| 803 |
|
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 804 |
|
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 805 |
|
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 807 |
|
! rotate the inter-particle separation into the two different |
| 808 |
|
! body-fixed coordinate systems: |
| 809 |
|
! negative sign because this is the vector from j to i: |
| 810 |
< |
|
| 810 |
> |
|
| 811 |
|
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 812 |
|
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 813 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 814 |
|
#endif |
| 815 |
< |
|
| 815 |
> |
|
| 816 |
|
xj2 = xj*xj |
| 817 |
|
yj2 = yj*yj |
| 818 |
|
zj2 = zj*zj |
| 756 |
– |
|
| 757 |
– |
projj = sqrt(xj2 + yj2) |
| 758 |
– |
projj3 = projj*projj*projj |
| 759 |
– |
|
| 819 |
|
ctj = zj / rij |
| 820 |
+ |
|
| 821 |
+ |
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
| 822 |
+ |
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
| 823 |
+ |
|
| 824 |
|
dctjdx = - zj * xj / r3 |
| 825 |
|
dctjdy = - zj * yj / r3 |
| 826 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
| 827 |
< |
dctjdux = yj / rij |
| 828 |
< |
dctjduy = -xj / rij |
| 829 |
< |
dctjduz = 0.0d0 |
| 830 |
< |
|
| 827 |
> |
dctjdux = - (zi * xj2) / r3 |
| 828 |
> |
dctjduy = - (zj * yj2) / r3 |
| 829 |
> |
dctjduz = zj / rij - (zj2 * zj) / r3 |
| 830 |
> |
|
| 831 |
> |
! this is an attempt to try to truncate the singularity when |
| 832 |
> |
! sin(theta) is near 0.0: |
| 833 |
> |
|
| 834 |
> |
stj2 = 1.0_dp - ctj*ctj |
| 835 |
> |
if (dabs(stj2) .lt. 1.0d-12) then |
| 836 |
> |
projj = sqrt(rij * 1.0d-12) |
| 837 |
> |
dcpjdx = 1.0d0 / projj |
| 838 |
> |
dcpjdy = 0.0d0 |
| 839 |
> |
dcpjdux = xj / projj |
| 840 |
> |
dcpjduy = 0.0d0 |
| 841 |
> |
dspjdx = 0.0d0 |
| 842 |
> |
dspjdy = 1.0d0 / projj |
| 843 |
> |
dspjdux = 0.0d0 |
| 844 |
> |
dspjduy = yj / projj |
| 845 |
> |
else |
| 846 |
> |
projj = sqrt(xj2 + yj2) |
| 847 |
> |
projj3 = projj*projj*projj |
| 848 |
> |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
| 849 |
> |
dcpjdy = - xj * yj / projj3 |
| 850 |
> |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
| 851 |
> |
dcpjduy = - (xj * yj2) / projj3 |
| 852 |
> |
dspjdx = - xj * yj / projj3 |
| 853 |
> |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
| 854 |
> |
dspjdux = - (yj * xj2) / projj3 |
| 855 |
> |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
| 856 |
> |
endif |
| 857 |
> |
|
| 858 |
|
cpj = xj / projj |
| 769 |
– |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
| 770 |
– |
dcpjdy = - xj * yj / projj3 |
| 859 |
|
dcpjdz = 0.0d0 |
| 860 |
< |
dcpjdux = xj * yj * zj / projj3 |
| 861 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
| 774 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
| 775 |
< |
|
| 860 |
> |
dcpjduz = 0.0d0 |
| 861 |
> |
|
| 862 |
|
spj = yj / projj |
| 777 |
– |
dspjdx = - xj * yj / projj3 |
| 778 |
– |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
| 863 |
|
dspjdz = 0.0d0 |
| 864 |
< |
dspjdux = -zj * (1.0d0 / projj - yj2 / projj3) |
| 865 |
< |
dspjduy = xj * yj * zj / projj3 |
| 866 |
< |
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
| 867 |
< |
|
| 864 |
> |
dspjduz = 0.0d0 |
| 865 |
> |
|
| 866 |
> |
|
| 867 |
> |
write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
| 868 |
> |
write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
| 869 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
| 870 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
| 871 |
|
plm_j, dlm_j) |
| 872 |
< |
|
| 872 |
> |
|
| 873 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
| 874 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
| 875 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
| 876 |
|
CHEBYSHEV_UN, um_j, dum_j) |
| 877 |
< |
|
| 877 |
> |
|
| 878 |
|
sigma_j = 0.0d0 |
| 879 |
|
s_j = 0.0d0 |
| 880 |
|
eps_j = 0.0d0 |
| 920 |
|
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
| 921 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
| 922 |
|
endif |
| 923 |
< |
|
| 923 |
> |
|
| 924 |
|
sigma_j = sigma_j + plm_j(m,l)*Phunc |
| 925 |
< |
|
| 925 |
> |
|
| 926 |
|
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
| 927 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 928 |
|
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
| 929 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 930 |
|
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
| 931 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 932 |
< |
|
| 932 |
> |
|
| 933 |
|
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
| 934 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 935 |
|
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
| 964 |
|
endif |
| 965 |
|
|
| 966 |
|
s_j = s_j + plm_j(m,l)*Phunc |
| 967 |
< |
|
| 967 |
> |
|
| 968 |
|
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
| 969 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 970 |
|
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
| 971 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 972 |
|
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
| 973 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 974 |
< |
|
| 974 |
> |
|
| 975 |
|
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
| 976 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 977 |
|
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
| 1005 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
| 1006 |
|
endif |
| 1007 |
|
|
| 1008 |
+ |
write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
| 1009 |
+ |
|
| 1010 |
|
eps_j = eps_j + plm_j(m,l)*Phunc |
| 1011 |
< |
|
| 1011 |
> |
|
| 1012 |
|
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
| 1013 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 1014 |
|
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
| 1015 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 1016 |
|
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
| 1017 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 1018 |
< |
|
| 1018 |
> |
|
| 1019 |
|
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
| 1020 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 1021 |
|
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
| 1076 |
|
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
| 1077 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
| 1078 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
| 1079 |
< |
|
| 1079 |
> |
|
| 1080 |
> |
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
| 1081 |
> |
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
| 1082 |
> |
!!$ |
| 1083 |
> |
!!$ write(*,*) 'depsdui = ', depsduxi, depsduyi, depsduzi |
| 1084 |
> |
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
| 1085 |
> |
!!$ |
| 1086 |
> |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
| 1087 |
> |
|
| 1088 |
|
rtdenom = rij-sigma+s |
| 1089 |
|
rt = s / rtdenom |
| 1090 |
|
|
| 1100 |
|
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
| 1101 |
|
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
| 1102 |
|
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
| 1103 |
< |
|
| 1103 |
> |
|
| 1104 |
|
rt2 = rt*rt |
| 1105 |
|
rt3 = rt2*rt |
| 1106 |
|
rt5 = rt2*rt3 |
| 1109 |
|
rt12 = rt6*rt6 |
| 1110 |
|
rt126 = rt12 - rt6 |
| 1111 |
|
|
| 1112 |
+ |
pot_temp = 4.0d0 * eps * rt126 |
| 1113 |
+ |
|
| 1114 |
+ |
vpair = vpair + pot_temp |
| 1115 |
|
if (do_pot) then |
| 1116 |
|
#ifdef IS_MPI |
| 1117 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*rt126*sw |
| 1118 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*rt126*sw |
| 1117 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
| 1118 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
| 1119 |
|
#else |
| 1120 |
< |
pot = pot + 4.0d0*eps*rt126*sw |
| 1120 |
> |
pot = pot + pot_temp*sw |
| 1121 |
|
#endif |
| 1122 |
|
endif |
| 1123 |
< |
|
| 1123 |
> |
|
| 1124 |
> |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
| 1125 |
> |
|
| 1126 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
| 1127 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
| 1128 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
| 1140 |
|
! do the torques first since they are easy: |
| 1141 |
|
! remember that these are still in the body fixed axes |
| 1142 |
|
|
| 1043 |
– |
txi = dvduxi * sw |
| 1044 |
– |
tyi = dvduyi * sw |
| 1045 |
– |
tzi = dvduzi * sw |
| 1143 |
|
|
| 1144 |
< |
txj = dvduxj * sw |
| 1145 |
< |
tyj = dvduyj * sw |
| 1146 |
< |
tzj = dvduzj * sw |
| 1144 |
> |
!!$ write(*,*) 'sw = ', sw |
| 1145 |
> |
!!$ write(*,*) 'dvdu1 = ', dvduxi, dvduyi, dvduzi |
| 1146 |
> |
!!$ write(*,*) 'dvdu2 = ', dvduxj, dvduyj, dvduzj |
| 1147 |
> |
!!$ |
| 1148 |
> |
txi = (dvduzi - dvduyi) * sw |
| 1149 |
> |
tyi = (dvduxi - dvduzi) * sw |
| 1150 |
> |
tzi = (dvduyi - dvduxi) * sw |
| 1151 |
|
|
| 1152 |
+ |
txj = (dvduzj - dvduyj) * sw |
| 1153 |
+ |
tyj = (dvduxj - dvduzj) * sw |
| 1154 |
+ |
tzj = (dvduyj - dvduxj) * sw |
| 1155 |
+ |
|
| 1156 |
+ |
!!$ txi = -dvduxi * sw |
| 1157 |
+ |
!!$ tyi = -dvduyi * sw |
| 1158 |
+ |
!!$ tzi = -dvduzi * sw |
| 1159 |
+ |
!!$ |
| 1160 |
+ |
!!$ txj = dvduxj * sw |
| 1161 |
+ |
!!$ tyj = dvduyj * sw |
| 1162 |
+ |
!!$ tzj = dvduzj * sw |
| 1163 |
+ |
|
| 1164 |
+ |
write(*,*) 't1 = ', txi, tyi, tzi |
| 1165 |
+ |
write(*,*) 't2 = ', txj, tyj, tzj |
| 1166 |
+ |
|
| 1167 |
|
! go back to lab frame using transpose of rotation matrix: |
| 1168 |
< |
|
| 1168 |
> |
|
| 1169 |
|
#ifdef IS_MPI |
| 1170 |
|
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
| 1171 |
|
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
| 1173 |
|
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
| 1174 |
|
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
| 1175 |
|
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
| 1176 |
< |
|
| 1176 |
> |
|
| 1177 |
|
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
| 1178 |
|
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
| 1179 |
|
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
| 1180 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 1180 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 1181 |
|
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
| 1182 |
|
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
| 1183 |
|
#else |
| 1184 |
|
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
| 1185 |
|
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
| 1186 |
|
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
| 1187 |
< |
|
| 1187 |
> |
|
| 1188 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 1189 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 1190 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 1191 |
|
#endif |
| 1192 |
|
! Now, on to the forces: |
| 1193 |
< |
|
| 1193 |
> |
|
| 1194 |
|
! first rotate the i terms back into the lab frame: |
| 1195 |
< |
|
| 1195 |
> |
|
| 1196 |
|
fxi = dvdxi * sw |
| 1197 |
|
fyi = dvdyi * sw |
| 1198 |
|
fzi = dvdzi * sw |
| 1213 |
|
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
| 1214 |
|
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
| 1215 |
|
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
| 1216 |
< |
|
| 1216 |
> |
|
| 1217 |
|
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
| 1218 |
|
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
| 1219 |
|
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
| 1222 |
|
fxij = -fxii |
| 1223 |
|
fyij = -fyii |
| 1224 |
|
fzij = -fzii |
| 1225 |
< |
|
| 1225 |
> |
|
| 1226 |
|
fxji = -fxjj |
| 1227 |
|
fyji = -fyjj |
| 1228 |
|
fzji = -fzjj |
| 1229 |
|
|
| 1230 |
< |
fxradial = fxii + fxji |
| 1231 |
< |
fyradial = fyii + fyji |
| 1232 |
< |
fzradial = fzii + fzji |
| 1230 |
> |
fxradial = 0.5_dp * (fxii + fxji) |
| 1231 |
> |
fyradial = 0.5_dp * (fyii + fyji) |
| 1232 |
> |
fzradial = 0.5_dp * (fzii + fzji) |
| 1233 |
|
|
| 1234 |
|
#ifdef IS_MPI |
| 1235 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 1236 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
| 1237 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
| 1238 |
< |
|
| 1238 |
> |
|
| 1239 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
| 1240 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
| 1241 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
| 1243 |
|
f(1,atom1) = f(1,atom1) + fxradial |
| 1244 |
|
f(2,atom1) = f(2,atom1) + fyradial |
| 1245 |
|
f(3,atom1) = f(3,atom1) + fzradial |
| 1246 |
< |
|
| 1246 |
> |
|
| 1247 |
|
f(1,atom2) = f(1,atom2) - fxradial |
| 1248 |
|
f(2,atom2) = f(2,atom2) - fyradial |
| 1249 |
|
f(3,atom2) = f(3,atom2) - fzradial |
| 1256 |
|
id1 = atom1 |
| 1257 |
|
id2 = atom2 |
| 1258 |
|
#endif |
| 1259 |
< |
|
| 1259 |
> |
|
| 1260 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 1261 |
< |
|
| 1261 |
> |
|
| 1262 |
|
fpair(1) = fpair(1) + fxradial |
| 1263 |
|
fpair(2) = fpair(2) + fyradial |
| 1264 |
|
fpair(3) = fpair(3) + fzradial |
| 1265 |
< |
|
| 1265 |
> |
|
| 1266 |
|
endif |
| 1267 |
< |
|
| 1267 |
> |
|
| 1268 |
|
end subroutine do_shape_pair |
| 1269 |
< |
|
| 1269 |
> |
|
| 1270 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
| 1271 |
|
|
| 1272 |
|
! Purpose: Compute the associated Legendre functions |
| 1284 |
|
! |
| 1285 |
|
! The original Fortran77 codes can be found here: |
| 1286 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
| 1287 |
< |
|
| 1287 |
> |
|
| 1288 |
|
real (kind=dp), intent(in) :: x |
| 1289 |
|
integer, intent(in) :: l, m, lmax |
| 1290 |
|
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
| 1301 |
|
|
| 1302 |
|
! start with 0,0: |
| 1303 |
|
PLM(0,0) = 1.0D0 |
| 1304 |
< |
|
| 1304 |
> |
|
| 1305 |
|
! x = +/- 1 functions are easy: |
| 1306 |
|
IF (abs(X).EQ.1.0D0) THEN |
| 1307 |
|
DO I = 1, m |
| 1356 |
|
|
| 1357 |
|
|
| 1358 |
|
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
| 1359 |
< |
|
| 1359 |
> |
|
| 1360 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
| 1361 |
|
! or Ln(x) or Hn(x), and their derivatives |
| 1362 |
|
! Input : function_type --- Function code |
| 1375 |
|
! |
| 1376 |
|
! The original Fortran77 codes can be found here: |
| 1377 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
| 1378 |
< |
|
| 1378 |
> |
|
| 1379 |
|
real(kind=8), intent(in) :: x |
| 1380 |
|
integer, intent(in):: m, mmax |
| 1381 |
|
integer, intent(in):: function_type |
| 1382 |
|
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
| 1383 |
< |
|
| 1383 |
> |
|
| 1384 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
| 1385 |
|
integer :: k |
| 1386 |
|
|
| 1426 |
|
|
| 1427 |
|
|
| 1428 |
|
RETURN |
| 1429 |
< |
|
| 1429 |
> |
|
| 1430 |
|
end subroutine Orthogonal_Polynomial |
| 1315 |
– |
|
| 1316 |
– |
end module shapes |
| 1431 |
|
|
| 1432 |
< |
subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
| 1433 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
| 1320 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
| 1321 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
| 1322 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
| 1323 |
< |
myATID, status) |
| 1432 |
> |
subroutine deallocateShapes(this) |
| 1433 |
> |
type(Shape), pointer :: this |
| 1434 |
|
|
| 1435 |
< |
use definitions |
| 1436 |
< |
use shapes, only: newShapeType |
| 1437 |
< |
|
| 1438 |
< |
integer :: nContactFuncs |
| 1329 |
< |
integer :: nRangeFuncs |
| 1330 |
< |
integer :: nStrengthFuncs |
| 1331 |
< |
integer :: status |
| 1332 |
< |
integer :: myATID |
| 1333 |
< |
|
| 1334 |
< |
integer, dimension(nContactFuncs) :: ContactFuncLValue |
| 1335 |
< |
integer, dimension(nContactFuncs) :: ContactFuncMValue |
| 1336 |
< |
integer, dimension(nContactFuncs) :: ContactFunctionType |
| 1337 |
< |
real(kind=dp), dimension(nContactFuncs) :: ContactFuncCoefficient |
| 1338 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncLValue |
| 1339 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncMValue |
| 1340 |
< |
integer, dimension(nRangeFuncs) :: RangeFunctionType |
| 1341 |
< |
real(kind=dp), dimension(nRangeFuncs) :: RangeFuncCoefficient |
| 1342 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncLValue |
| 1343 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncMValue |
| 1344 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFunctionType |
| 1345 |
< |
real(kind=dp), dimension(nStrengthFuncs) :: StrengthFuncCoefficient |
| 1346 |
< |
|
| 1347 |
< |
call newShapeType(nContactFuncs, ContactFuncLValue, & |
| 1348 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
| 1349 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
| 1350 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
| 1351 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
| 1352 |
< |
myATID, status) |
| 1435 |
> |
if (associated( this%ContactFuncLValue)) then |
| 1436 |
> |
deallocate(this%ContactFuncLValue) |
| 1437 |
> |
this%ContactFuncLValue => null() |
| 1438 |
> |
end if |
| 1439 |
|
|
| 1440 |
< |
return |
| 1441 |
< |
end subroutine makeShape |
| 1440 |
> |
if (associated( this%ContactFuncMValue)) then |
| 1441 |
> |
deallocate( this%ContactFuncMValue) |
| 1442 |
> |
this%ContactFuncMValue => null() |
| 1443 |
> |
end if |
| 1444 |
> |
if (associated( this%ContactFunctionType)) then |
| 1445 |
> |
deallocate(this%ContactFunctionType) |
| 1446 |
> |
this%ContactFunctionType => null() |
| 1447 |
> |
end if |
| 1448 |
|
|
| 1449 |
< |
subroutine completeShapeFF(status) |
| 1449 |
> |
if (associated( this%ContactFuncCoefficient)) then |
| 1450 |
> |
deallocate(this%ContactFuncCoefficient) |
| 1451 |
> |
this%ContactFuncCoefficient => null() |
| 1452 |
> |
end if |
| 1453 |
|
|
| 1454 |
< |
use shapes, only: complete_Shape_FF |
| 1454 |
> |
if (associated( this%RangeFuncLValue)) then |
| 1455 |
> |
deallocate(this%RangeFuncLValue) |
| 1456 |
> |
this%RangeFuncLValue => null() |
| 1457 |
> |
end if |
| 1458 |
> |
if (associated( this%RangeFuncMValue)) then |
| 1459 |
> |
deallocate( this%RangeFuncMValue) |
| 1460 |
> |
this%RangeFuncMValue => null() |
| 1461 |
> |
end if |
| 1462 |
|
|
| 1463 |
< |
integer, intent(out) :: status |
| 1464 |
< |
integer :: myStatus |
| 1463 |
> |
if (associated( this%RangeFunctionType)) then |
| 1464 |
> |
deallocate( this%RangeFunctionType) |
| 1465 |
> |
this%RangeFunctionType => null() |
| 1466 |
> |
end if |
| 1467 |
> |
if (associated( this%RangeFuncCoefficient)) then |
| 1468 |
> |
deallocate(this%RangeFuncCoefficient) |
| 1469 |
> |
this%RangeFuncCoefficient => null() |
| 1470 |
> |
end if |
| 1471 |
|
|
| 1472 |
< |
myStatus = 0 |
| 1472 |
> |
if (associated( this%StrengthFuncLValue)) then |
| 1473 |
> |
deallocate(this%StrengthFuncLValue) |
| 1474 |
> |
this%StrengthFuncLValue => null() |
| 1475 |
> |
end if |
| 1476 |
|
|
| 1477 |
< |
call complete_Shape_FF(myStatus) |
| 1477 |
> |
if (associated( this%StrengthFuncMValue )) then |
| 1478 |
> |
deallocate(this%StrengthFuncMValue) |
| 1479 |
> |
this%StrengthFuncMValue => null() |
| 1480 |
> |
end if |
| 1481 |
|
|
| 1482 |
< |
status = myStatus |
| 1482 |
> |
if(associated( this%StrengthFunctionType)) then |
| 1483 |
> |
deallocate(this%StrengthFunctionType) |
| 1484 |
> |
this%StrengthFunctionType => null() |
| 1485 |
> |
end if |
| 1486 |
> |
if (associated( this%StrengthFuncCoefficient )) then |
| 1487 |
> |
deallocate(this%StrengthFuncCoefficient) |
| 1488 |
> |
this%StrengthFuncCoefficient => null() |
| 1489 |
> |
end if |
| 1490 |
> |
end subroutine deallocateShapes |
| 1491 |
|
|
| 1492 |
< |
return |
| 1493 |
< |
end subroutine completeShapeFF |
| 1492 |
> |
subroutine destroyShapeTypes |
| 1493 |
> |
integer :: i |
| 1494 |
> |
type(Shape), pointer :: thisShape |
| 1495 |
|
|
| 1496 |
+ |
! First walk through and kill the shape |
| 1497 |
+ |
do i = 1,ShapeMap%n_shapes |
| 1498 |
+ |
thisShape => ShapeMap%Shapes(i) |
| 1499 |
+ |
call deallocateShapes(thisShape) |
| 1500 |
+ |
end do |
| 1501 |
+ |
|
| 1502 |
+ |
! set shape map to starting values |
| 1503 |
+ |
ShapeMap%n_shapes = 0 |
| 1504 |
+ |
ShapeMap%currentShape = 0 |
| 1505 |
+ |
|
| 1506 |
+ |
if (associated(ShapeMap%Shapes)) then |
| 1507 |
+ |
deallocate(ShapeMap%Shapes) |
| 1508 |
+ |
ShapeMap%Shapes => null() |
| 1509 |
+ |
end if |
| 1510 |
+ |
|
| 1511 |
+ |
if (associated(ShapeMap%atidToShape)) then |
| 1512 |
+ |
deallocate(ShapeMap%atidToShape) |
| 1513 |
+ |
ShapeMap%atidToShape => null() |
| 1514 |
+ |
end if |
| 1515 |
+ |
|
| 1516 |
+ |
|
| 1517 |
+ |
end subroutine destroyShapeTypes |
| 1518 |
+ |
|
| 1519 |
+ |
|
| 1520 |
+ |
end module shapes |
