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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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|
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use force_globals |
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implicit none |
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|
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PRIVATE |
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< |
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> |
|
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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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public :: getShapeCut |
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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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< |
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> |
|
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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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type(Shape), pointer :: Shapes(:) => null() |
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> |
integer, pointer :: atidToShape(:) => null() |
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end type ShapeList |
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|
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type(ShapeList), save :: ShapeMap |
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< |
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> |
|
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integer :: lmax |
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< |
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> |
|
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contains |
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< |
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> |
|
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subroutine newShapeType(nContactFuncs, ContactFuncLValue, & |
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ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
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nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
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RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
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StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
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< |
myATID, status) |
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< |
|
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> |
c_ident, status) |
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> |
|
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integer :: nContactFuncs |
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integer :: nRangeFuncs |
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integer :: nStrengthFuncs |
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integer :: shape_ident |
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integer :: status |
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integer :: c_ident |
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integer :: myATID |
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integer :: bigL |
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integer :: bigM |
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|
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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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< |
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> |
|
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ShapeMap%n_shapes = nShapeTypes + nLJTypes |
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> |
|
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allocate(ShapeMap%Shapes(nShapeTypes + nLJTypes)) |
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< |
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> |
|
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ntypes = getSize(atypes) |
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< |
|
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< |
allocate(ShapeMap%atidToShape(0:ntypes)) |
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> |
|
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> |
allocate(ShapeMap%atidToShape(ntypes)) |
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end if |
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< |
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> |
|
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ShapeMap%currentShape = ShapeMap%currentShape + 1 |
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current = ShapeMap%currentShape |
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|
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return |
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endif |
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|
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call getElementProperty(atypes, myATID, 'c_ident', me) |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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ShapeMap%atidToShape(me) = current |
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ShapeMap%Shapes(current)%atid = me |
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ShapeMap%atidToShape(myATID) = current |
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ShapeMap%Shapes(current)%atid = myATID |
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ShapeMap%Shapes(current)%nContactFuncs = nContactFuncs |
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ShapeMap%Shapes(current)%nRangeFuncs = nRangeFuncs |
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ShapeMap%Shapes(current)%nStrengthFuncs = nStrengthFuncs |
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|
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bigL = -1 |
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bigM = -1 |
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< |
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> |
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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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real(kind=dp) :: thisDP, sigma |
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integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
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> |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
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logical :: thisProperty |
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|
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status = 0 |
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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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> |
|
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nAtypes = getSize(atypes) |
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|
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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> |
end if |
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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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|
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call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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do i = 1, nAtypes |
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|
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myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
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call getElementProperty(atypes, myATID, "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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|
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call getElementProperty(atypes, i, "c_ident", thisIP) |
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ShapeMap%atidToShape(thisIP) = current |
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ShapeMap%Shapes(current)%atid = thisIP |
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ShapeMap%atidToShape(myATID) = current |
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ShapeMap%Shapes(current)%atid = myATID |
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|
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ShapeMap%Shapes(current)%isLJ = .true. |
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|
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ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
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ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
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ShapeMap%Shapes(current)%epsilon = getEpsilon(myATID) |
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ShapeMap%Shapes(current)%sigma = getSigma(myATID) |
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|
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endif |
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< |
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> |
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end do |
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haveShapeMap = .true. |
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> |
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! do i = 1, ShapeMap%n_shapes |
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! write(*,*) 'i = ', i, ' isLJ = ', ShapeMap%Shapes(i)%isLJ |
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! end do |
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|
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end subroutine complete_Shape_FF |
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> |
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function getShapeCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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real(kind=dp) :: cutValue, whoopdedoo |
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|
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!! this is just a placeholder for a cutoff value, hopefully we'll |
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!! develop a method to calculate a sensible value |
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whoopdedoo = 9.0_dp |
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> |
|
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cutValue = whoopdedoo |
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> |
|
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> |
end function getShapeCut |
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> |
|
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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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< |
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> |
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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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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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< |
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> |
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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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real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
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real (kind=dp) :: fxradial, fyradial, fzradial |
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|
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+ |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
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+ |
|
| 502 |
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real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
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real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
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real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
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return |
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endif |
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|
| 450 |
– |
write(*,*) rij, r2, d(1), d(2), d(3) |
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– |
write(*,*) 'before, atom1, 2 = ', atom1, atom2 |
| 452 |
– |
write(*,*) 'f1 = ', f(1,atom1), f(2,atom1), f(3,atom1) |
| 453 |
– |
write(*,*) 'f2 = ', f(1,atom2), f(2,atom2), f(3,atom2) |
| 454 |
– |
write(*,*) 't1 = ', t(1,atom1), t(2,atom1), t(3,atom1) |
| 455 |
– |
write(*,*) 't2 = ', t(1,atom2), t(2,atom2), t(3,atom2) |
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– |
|
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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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– |
|
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|
r3 = r2*rij |
| 515 |
|
r5 = r3*r2 |
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< |
|
| 516 |
> |
|
| 517 |
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drdxi = -d(1) / rij |
| 518 |
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drdyi = -d(2) / rij |
| 519 |
|
drdzi = -d(3) / rij |
| 520 |
+ |
drduxi = 0.0d0 |
| 521 |
+ |
drduyi = 0.0d0 |
| 522 |
+ |
drduzi = 0.0d0 |
| 523 |
|
|
| 524 |
|
drdxj = d(1) / rij |
| 525 |
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drdyj = d(2) / rij |
| 526 |
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drdzj = d(3) / rij |
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< |
|
| 527 |
> |
drduxj = 0.0d0 |
| 528 |
> |
drduyj = 0.0d0 |
| 529 |
> |
drduzj = 0.0d0 |
| 530 |
> |
|
| 531 |
|
! find the atom type id (atid) for each atom: |
| 532 |
|
#ifdef IS_MPI |
| 533 |
|
atid1 = atid_Row(atom1) |
| 540 |
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! use the atid to find the shape type (st) for each atom: |
| 541 |
|
st1 = ShapeMap%atidToShape(atid1) |
| 542 |
|
st2 = ShapeMap%atidToShape(atid2) |
| 543 |
+ |
|
| 544 |
+ |
! write(*,*) atom1, atom2, atid1, atid2, st1, st2, ShapeMap%Shapes(st1)%isLJ, ShapeMap%Shapes(st2)%isLJ |
| 545 |
|
|
| 546 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
| 547 |
|
|
| 571 |
|
#ifdef IS_MPI |
| 572 |
|
! rotate the inter-particle separation into the two different |
| 573 |
|
! body-fixed coordinate systems: |
| 574 |
< |
|
| 574 |
> |
|
| 575 |
|
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
| 576 |
|
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
| 577 |
|
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
| 578 |
< |
|
| 578 |
> |
|
| 579 |
|
#else |
| 580 |
|
! rotate the inter-particle separation into the two different |
| 581 |
|
! body-fixed coordinate systems: |
| 582 |
< |
|
| 582 |
> |
|
| 583 |
|
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
| 584 |
|
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
| 585 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 524 |
– |
|
| 525 |
– |
#endif |
| 586 |
|
|
| 587 |
+ |
#endif |
| 588 |
+ |
xihat = xi / rij |
| 589 |
+ |
yihat = yi / rij |
| 590 |
+ |
zihat = zi / rij |
| 591 |
|
xi2 = xi*xi |
| 592 |
|
yi2 = yi*yi |
| 593 |
|
zi2 = zi*zi |
| 599 |
|
dctidx = - zi * xi / r3 |
| 600 |
|
dctidy = - zi * yi / r3 |
| 601 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
| 602 |
< |
dctidux = yi / rij + (zi * yi) / r3 |
| 603 |
< |
dctiduy = -xi / rij - (zi * xi) / r3 |
| 604 |
< |
dctiduz = 0.0d0 |
| 602 |
> |
dctidux = yi / rij ! - (zi * xi2) / r3 |
| 603 |
> |
dctiduy = -xi / rij !- (zi * yi2) / r3 |
| 604 |
> |
dctiduz = 0.0d0 !zi / rij - (zi2 * zi) / r3 |
| 605 |
|
|
| 606 |
|
! this is an attempt to try to truncate the singularity when |
| 607 |
|
! sin(theta) is near 0.0: |
| 611 |
|
proji = sqrt(rij * 1.0d-12) |
| 612 |
|
dcpidx = 1.0d0 / proji |
| 613 |
|
dcpidy = 0.0d0 |
| 614 |
< |
dcpidux = 0.0d0 |
| 615 |
< |
dcpiduy = zi / proji |
| 614 |
> |
dcpidux = xi / proji |
| 615 |
> |
dcpiduy = 0.0d0 |
| 616 |
|
dspidx = 0.0d0 |
| 617 |
|
dspidy = 1.0d0 / proji |
| 618 |
< |
dspidux = -zi / proji |
| 619 |
< |
dspiduy = 0.0d0 |
| 618 |
> |
dspidux = 0.0d0 |
| 619 |
> |
dspiduy = yi / proji |
| 620 |
|
else |
| 621 |
|
proji = sqrt(xi2 + yi2) |
| 622 |
|
proji3 = proji*proji*proji |
| 623 |
|
dcpidx = 1.0d0 / proji - xi2 / proji3 |
| 624 |
|
dcpidy = - xi * yi / proji3 |
| 625 |
< |
dcpidux = xi * yi * zi / proji3 |
| 626 |
< |
dcpiduy = zi / proji - xi2 * zi / proji3 |
| 625 |
> |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
| 626 |
> |
dcpiduy = - (xi * yi2) / proji3 |
| 627 |
|
dspidx = - xi * yi / proji3 |
| 628 |
|
dspidy = 1.0d0 / proji - yi2 / proji3 |
| 629 |
< |
dspidux = -zi / proji + yi2 * zi / proji3 |
| 630 |
< |
dspiduy = - xi * yi * zi / proji3 |
| 629 |
> |
dspidux = - (yi * xi2) / proji3 |
| 630 |
> |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
| 631 |
|
endif |
| 632 |
< |
|
| 632 |
> |
|
| 633 |
|
cpi = xi / proji |
| 634 |
|
dcpidz = 0.0d0 |
| 635 |
< |
dcpiduz = -yi / proji |
| 636 |
< |
|
| 635 |
> |
dcpiduz = 0.0d0 |
| 636 |
> |
|
| 637 |
|
spi = yi / proji |
| 638 |
|
dspidz = 0.0d0 |
| 639 |
< |
dspiduz = xi / proji |
| 576 |
< |
write(*,*) 'before lmloop', cpi, dcpidx, dcpidux |
| 639 |
> |
dspiduz = 0.0d0 |
| 640 |
|
|
| 641 |
|
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
| 642 |
|
ShapeMap%Shapes(st1)%bigL, LMAX, & |
| 646 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
| 647 |
|
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
| 648 |
|
CHEBYSHEV_UN, um_i, dum_i) |
| 649 |
< |
|
| 649 |
> |
|
| 650 |
|
sigma_i = 0.0d0 |
| 651 |
|
s_i = 0.0d0 |
| 652 |
|
eps_i = 0.0d0 |
| 680 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 681 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
| 682 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
| 683 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
| 683 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
| 684 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
| 685 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
| 686 |
|
else |
| 694 |
|
endif |
| 695 |
|
|
| 696 |
|
sigma_i = sigma_i + plm_i(m,l)*Phunc |
| 697 |
< |
|
| 697 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux |
| 698 |
> |
!!$ write(*,*) 'Phunc = ', Phunc |
| 699 |
|
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
| 700 |
|
Phunc * dlm_i(m,l) * dctidx |
| 701 |
|
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
| 702 |
|
Phunc * dlm_i(m,l) * dctidy |
| 703 |
|
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
| 704 |
|
Phunc * dlm_i(m,l) * dctidz |
| 641 |
– |
|
| 705 |
|
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
| 706 |
|
Phunc * dlm_i(m,l) * dctidux |
| 707 |
|
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
| 708 |
|
Phunc * dlm_i(m,l) * dctiduy |
| 709 |
|
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
| 710 |
|
Phunc * dlm_i(m,l) * dctiduz |
| 711 |
< |
|
| 711 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux, '; dPhuncdUx = ', dPhuncdUx, & |
| 712 |
> |
!!$ '; dctidux = ', dctidux, '; plm_i(m,l) = ', plm_i(m,l), & |
| 713 |
> |
!!$ '; dlm_i(m,l) = ', dlm_i(m,l), '; m = ', m, '; l = ', l |
| 714 |
|
end do |
| 715 |
|
|
| 716 |
|
do lm = 1, ShapeMap%Shapes(st1)%nRangeFuncs |
| 718 |
|
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
| 719 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
| 720 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
| 656 |
– |
|
| 657 |
– |
write(*,*) 'in lm loop a', coeff, dtm_i(m), dcpidx |
| 721 |
|
|
| 659 |
– |
|
| 722 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
| 723 |
|
Phunc = coeff * tm_i(m) |
| 724 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 725 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
| 726 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
| 727 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
| 727 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
| 728 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
| 729 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
| 730 |
|
else |
| 738 |
|
endif |
| 739 |
|
|
| 740 |
|
s_i = s_i + plm_i(m,l)*Phunc |
| 679 |
– |
|
| 741 |
|
|
| 681 |
– |
write(*,*) 'in lm loop ', dsidx, plm_i(m,l), dPhuncdX, Phunc, dlm_i(m,l), dctidx |
| 742 |
|
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
| 743 |
|
Phunc * dlm_i(m,l) * dctidx |
| 744 |
|
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
| 745 |
|
Phunc * dlm_i(m,l) * dctidy |
| 746 |
|
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
| 747 |
|
Phunc * dlm_i(m,l) * dctidz |
| 748 |
< |
|
| 748 |
> |
|
| 749 |
|
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
| 750 |
|
Phunc * dlm_i(m,l) * dctidux |
| 751 |
|
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
| 754 |
|
Phunc * dlm_i(m,l) * dctiduz |
| 755 |
|
|
| 756 |
|
end do |
| 757 |
< |
|
| 757 |
> |
|
| 758 |
|
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
| 759 |
|
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
| 760 |
|
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
| 761 |
|
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
| 762 |
|
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
| 763 |
< |
|
| 763 |
> |
|
| 764 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
| 765 |
|
Phunc = coeff * tm_i(m) |
| 766 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 767 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
| 768 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
| 769 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
| 769 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
| 770 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
| 771 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
| 772 |
|
else |
| 780 |
|
endif |
| 781 |
|
|
| 782 |
|
eps_i = eps_i + plm_i(m,l)*Phunc |
| 783 |
< |
|
| 783 |
> |
|
| 784 |
|
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
| 785 |
|
Phunc * dlm_i(m,l) * dctidx |
| 786 |
|
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
| 787 |
|
Phunc * dlm_i(m,l) * dctidy |
| 788 |
|
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
| 789 |
|
Phunc * dlm_i(m,l) * dctidz |
| 790 |
< |
|
| 790 |
> |
|
| 791 |
|
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
| 792 |
|
Phunc * dlm_i(m,l) * dctidux |
| 793 |
|
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
| 798 |
|
end do |
| 799 |
|
|
| 800 |
|
endif |
| 741 |
– |
|
| 742 |
– |
! now do j: |
| 801 |
|
|
| 802 |
+ |
! now do j: |
| 803 |
+ |
|
| 804 |
|
if (ShapeMap%Shapes(st2)%isLJ) then |
| 805 |
|
sigma_j = ShapeMap%Shapes(st2)%sigma |
| 806 |
|
s_j = ShapeMap%Shapes(st2)%sigma |
| 824 |
|
depsjduy = 0.0d0 |
| 825 |
|
depsjduz = 0.0d0 |
| 826 |
|
else |
| 827 |
< |
|
| 827 |
> |
|
| 828 |
|
#ifdef IS_MPI |
| 829 |
|
! rotate the inter-particle separation into the two different |
| 830 |
|
! body-fixed coordinate systems: |
| 831 |
|
! negative sign because this is the vector from j to i: |
| 832 |
< |
|
| 832 |
> |
|
| 833 |
|
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 834 |
|
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 835 |
|
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 837 |
|
! rotate the inter-particle separation into the two different |
| 838 |
|
! body-fixed coordinate systems: |
| 839 |
|
! negative sign because this is the vector from j to i: |
| 840 |
< |
|
| 840 |
> |
|
| 841 |
|
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 842 |
|
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 843 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 844 |
|
#endif |
| 845 |
< |
|
| 845 |
> |
|
| 846 |
> |
xjhat = xj / rij |
| 847 |
> |
yjhat = yj / rij |
| 848 |
> |
zjhat = zj / rij |
| 849 |
|
xj2 = xj*xj |
| 850 |
|
yj2 = yj*yj |
| 851 |
|
zj2 = zj*zj |
| 852 |
|
ctj = zj / rij |
| 853 |
< |
|
| 853 |
> |
|
| 854 |
|
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
| 855 |
|
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
| 856 |
|
|
| 857 |
|
dctjdx = - zj * xj / r3 |
| 858 |
|
dctjdy = - zj * yj / r3 |
| 859 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
| 860 |
< |
dctjdux = yj / rij + (zj * yj) / r3 |
| 861 |
< |
dctjduy = -xj / rij - (zj * xj) / r3 |
| 862 |
< |
dctjduz = 0.0d0 |
| 863 |
< |
|
| 860 |
> |
dctjdux = yj / rij !- (zi * xj2) / r3 |
| 861 |
> |
dctjduy = -xj / rij !- (zj * yj2) / r3 |
| 862 |
> |
dctjduz = 0.0d0 !zj / rij - (zj2 * zj) / r3 |
| 863 |
> |
|
| 864 |
|
! this is an attempt to try to truncate the singularity when |
| 865 |
|
! sin(theta) is near 0.0: |
| 866 |
|
|
| 869 |
|
projj = sqrt(rij * 1.0d-12) |
| 870 |
|
dcpjdx = 1.0d0 / projj |
| 871 |
|
dcpjdy = 0.0d0 |
| 872 |
< |
dcpjdux = 0.0d0 |
| 873 |
< |
dcpjduy = zj / projj |
| 872 |
> |
dcpjdux = xj / projj |
| 873 |
> |
dcpjduy = 0.0d0 |
| 874 |
|
dspjdx = 0.0d0 |
| 875 |
|
dspjdy = 1.0d0 / projj |
| 876 |
< |
dspjdux = -zj / projj |
| 877 |
< |
dspjduy = 0.0d0 |
| 876 |
> |
dspjdux = 0.0d0 |
| 877 |
> |
dspjduy = yj / projj |
| 878 |
|
else |
| 879 |
|
projj = sqrt(xj2 + yj2) |
| 880 |
|
projj3 = projj*projj*projj |
| 881 |
|
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
| 882 |
|
dcpjdy = - xj * yj / projj3 |
| 883 |
< |
dcpjdux = xj * yj * zj / projj3 |
| 884 |
< |
dcpjduy = zj / projj - xj2 * zj / projj3 |
| 883 |
> |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
| 884 |
> |
dcpjduy = - (xj * yj2) / projj3 |
| 885 |
|
dspjdx = - xj * yj / projj3 |
| 886 |
|
dspjdy = 1.0d0 / projj - yj2 / projj3 |
| 887 |
< |
dspjdux = -zj / projj + yj2 * zj / projj3 |
| 888 |
< |
dspjduy = - xj * yj * zj / projj3 |
| 887 |
> |
dspjdux = - (yj * xj2) / projj3 |
| 888 |
> |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
| 889 |
|
endif |
| 890 |
|
|
| 891 |
|
cpj = xj / projj |
| 892 |
|
dcpjdz = 0.0d0 |
| 893 |
< |
dcpjduz = -yj / projj |
| 894 |
< |
|
| 893 |
> |
dcpjduz = 0.0d0 |
| 894 |
> |
|
| 895 |
|
spj = yj / projj |
| 896 |
|
dspjdz = 0.0d0 |
| 897 |
< |
dspjduz = xj / projj |
| 897 |
> |
dspjduz = 0.0d0 |
| 898 |
|
|
| 899 |
+ |
|
| 900 |
+ |
! write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
| 901 |
+ |
! write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
| 902 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
| 903 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
| 904 |
|
plm_j, dlm_j) |
| 905 |
< |
|
| 905 |
> |
|
| 906 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
| 907 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
| 908 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
| 909 |
|
CHEBYSHEV_UN, um_j, dum_j) |
| 910 |
< |
|
| 910 |
> |
|
| 911 |
|
sigma_j = 0.0d0 |
| 912 |
|
s_j = 0.0d0 |
| 913 |
|
eps_j = 0.0d0 |
| 941 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
| 942 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
| 943 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
| 944 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
| 944 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
| 945 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
| 946 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
| 947 |
|
else |
| 953 |
|
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
| 954 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
| 955 |
|
endif |
| 956 |
< |
|
| 956 |
> |
|
| 957 |
|
sigma_j = sigma_j + plm_j(m,l)*Phunc |
| 958 |
< |
|
| 958 |
> |
|
| 959 |
|
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
| 960 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 961 |
|
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
| 962 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 963 |
|
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
| 964 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 965 |
< |
|
| 965 |
> |
|
| 966 |
|
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
| 967 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 968 |
|
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
| 983 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
| 984 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
| 985 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
| 986 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
| 986 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
| 987 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
| 988 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
| 989 |
|
else |
| 997 |
|
endif |
| 998 |
|
|
| 999 |
|
s_j = s_j + plm_j(m,l)*Phunc |
| 1000 |
< |
|
| 1000 |
> |
|
| 1001 |
|
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
| 1002 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 1003 |
|
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
| 1004 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 1005 |
|
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
| 1006 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 1007 |
< |
|
| 1007 |
> |
|
| 1008 |
|
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
| 1009 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 1010 |
|
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
| 1038 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
| 1039 |
|
endif |
| 1040 |
|
|
| 1041 |
+ |
! write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
| 1042 |
+ |
|
| 1043 |
|
eps_j = eps_j + plm_j(m,l)*Phunc |
| 1044 |
< |
|
| 1044 |
> |
|
| 1045 |
|
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
| 1046 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 1047 |
|
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
| 1048 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 1049 |
|
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
| 1050 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 1051 |
< |
|
| 1051 |
> |
|
| 1052 |
|
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
| 1053 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 1054 |
|
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
| 1063 |
|
! phew, now let's assemble the potential energy: |
| 1064 |
|
|
| 1065 |
|
sigma = 0.5*(sigma_i + sigma_j) |
| 1066 |
< |
|
| 1066 |
> |
! write(*,*) sigma_i, ' = sigma_i; ', sigma_j, ' = sigma_j' |
| 1067 |
|
dsigmadxi = 0.5*dsigmaidx |
| 1068 |
|
dsigmadyi = 0.5*dsigmaidy |
| 1069 |
|
dsigmadzi = 0.5*dsigmaidz |
| 1095 |
|
dsduzj = 0.5*dsjduz |
| 1096 |
|
|
| 1097 |
|
eps = sqrt(eps_i * eps_j) |
| 1098 |
< |
|
| 1099 |
< |
write(*,*) 'sigma, s, eps = ', sigma, s, eps |
| 1100 |
< |
|
| 1098 |
> |
!!$ write(*,*) 'dsidu = ', dsidux, dsiduy, dsiduz |
| 1099 |
> |
!!$ write(*,*) 'dsigidu = ', dsigmaidux, dsigmaiduy, dsigmaiduz |
| 1100 |
> |
!!$ write(*,*) sigma_j, ' is sigma j; ', s_j, ' is s j; ', eps_j, ' is eps j' |
| 1101 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
| 1102 |
|
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
| 1103 |
|
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
| 1111 |
|
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
| 1112 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
| 1113 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
| 1114 |
< |
|
| 1115 |
< |
rtdenom = rij-sigma+s |
| 1114 |
> |
|
| 1115 |
> |
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
| 1116 |
|
|
| 1117 |
< |
write(*,*) 'rtdenom = ', rtdenom, ' sw = ', sw |
| 1117 |
> |
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
| 1118 |
> |
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
| 1119 |
> |
!!$ |
| 1120 |
> |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
| 1121 |
> |
|
| 1122 |
> |
rtdenom = rij-sigma+s |
| 1123 |
|
rt = s / rtdenom |
| 1124 |
|
|
| 1125 |
< |
write(*,*) 'john' , dsdxi, rt, drdxi, dsigmadxi, rtdenom |
| 1126 |
< |
write(*,*) 'bigboot', dsduzj, rt, drduzj, dsigmaduzj, rtdenom |
| 1125 |
> |
drtdxi = (dsdxi - rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
| 1126 |
> |
drtdyi = (dsdyi - rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
| 1127 |
> |
drtdzi = (dsdzi - rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
| 1128 |
> |
drtduxi = (dsduxi - rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
| 1129 |
> |
drtduyi = (dsduyi - rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
| 1130 |
> |
drtduzi = (dsduzi - rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
| 1131 |
> |
drtdxj = (dsdxj - rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
| 1132 |
> |
drtdyj = (dsdyj - rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
| 1133 |
> |
drtdzj = (dsdzj - rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
| 1134 |
> |
drtduxj = (dsduxj - rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
| 1135 |
> |
drtduyj = (dsduyj - rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
| 1136 |
> |
drtduzj = (dsduzj - rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
| 1137 |
|
|
| 1138 |
+ |
!!$ write(*,*) 'drtd_i = ', drtdxi, drtdyi, drtdzi |
| 1139 |
+ |
!!$ write(*,*) 'drtdu_j = ', drtduxj, drtduyj, drtduzj |
| 1140 |
|
|
| 1056 |
– |
drtdxi = (dsdxi + rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
| 1057 |
– |
drtdyi = (dsdyi + rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
| 1058 |
– |
drtdzi = (dsdzi + rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
| 1059 |
– |
drtduxi = (dsduxi + rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
| 1060 |
– |
drtduyi = (dsduyi + rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
| 1061 |
– |
drtduzi = (dsduzi + rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
| 1062 |
– |
drtdxj = (dsdxj + rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
| 1063 |
– |
drtdyj = (dsdyj + rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
| 1064 |
– |
drtdzj = (dsdzj + rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
| 1065 |
– |
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
| 1066 |
– |
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
| 1067 |
– |
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
| 1068 |
– |
|
| 1141 |
|
rt2 = rt*rt |
| 1142 |
|
rt3 = rt2*rt |
| 1143 |
|
rt5 = rt2*rt3 |
| 1146 |
|
rt12 = rt6*rt6 |
| 1147 |
|
rt126 = rt12 - rt6 |
| 1148 |
|
|
| 1149 |
+ |
pot_temp = 4.0d0 * eps * rt126 |
| 1150 |
+ |
|
| 1151 |
+ |
vpair = vpair + pot_temp |
| 1152 |
|
if (do_pot) then |
| 1153 |
|
#ifdef IS_MPI |
| 1154 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*rt126*sw |
| 1155 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*rt126*sw |
| 1154 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
| 1155 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
| 1156 |
|
#else |
| 1157 |
< |
pot = pot + 4.0d0*eps*rt126*sw |
| 1157 |
> |
pot = pot + pot_temp*sw |
| 1158 |
|
#endif |
| 1159 |
|
endif |
| 1085 |
– |
|
| 1086 |
– |
write(*,*) 'drtdxi = ', drtdxi, drtdyi |
| 1087 |
– |
write(*,*) 'depsdxi = ', depsdxi, depsdyi |
| 1160 |
|
|
| 1161 |
+ |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
| 1162 |
+ |
|
| 1163 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
| 1164 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
| 1165 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
| 1167 |
|
dvduyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyi + 4.0d0*depsduyi*rt126 |
| 1168 |
|
dvduzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzi + 4.0d0*depsduzi*rt126 |
| 1169 |
|
|
| 1096 |
– |
write(*,*) 'drtduzj = ', drtduzj, depsduzj |
| 1097 |
– |
|
| 1170 |
|
dvdxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxj + 4.0d0*depsdxj*rt126 |
| 1171 |
|
dvdyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyj + 4.0d0*depsdyj*rt126 |
| 1172 |
|
dvdzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzj + 4.0d0*depsdzj*rt126 |
| 1173 |
|
dvduxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxj + 4.0d0*depsduxj*rt126 |
| 1174 |
|
dvduyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyj + 4.0d0*depsduyj*rt126 |
| 1175 |
|
dvduzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzj + 4.0d0*depsduzj*rt126 |
| 1176 |
< |
|
| 1176 |
> |
!!$ write(*,*) 'drtduxi = ', drtduxi, ' depsduxi = ', depsduxi |
| 1177 |
|
! do the torques first since they are easy: |
| 1178 |
|
! remember that these are still in the body fixed axes |
| 1179 |
|
|
| 1180 |
< |
write(*,*) 'dvdx = ', dvdxi, dvdyi, dvdzi |
| 1181 |
< |
write(*,*) 'dvdx = ', dvdxj, dvdyj, dvdzj |
| 1182 |
< |
write(*,*) 'dvdu = ', dvduxi, dvduyi, dvduzi |
| 1111 |
< |
write(*,*) 'dvdu = ', dvduxj, dvduyj, dvduzj |
| 1180 |
> |
txi = 0.0d0 |
| 1181 |
> |
tyi = 0.0d0 |
| 1182 |
> |
tzi = 0.0d0 |
| 1183 |
|
|
| 1184 |
< |
txi = dvduxi * sw |
| 1185 |
< |
tyi = dvduyi * sw |
| 1186 |
< |
tzi = dvduzi * sw |
| 1184 |
> |
txj = 0.0d0 |
| 1185 |
> |
tyj = 0.0d0 |
| 1186 |
> |
tzj = 0.0d0 |
| 1187 |
|
|
| 1188 |
< |
txj = dvduxj * sw |
| 1189 |
< |
tyj = dvduyj * sw |
| 1190 |
< |
tzj = dvduzj * sw |
| 1188 |
> |
txi = (dvduyi - dvduzi) * sw |
| 1189 |
> |
tyi = (dvduzi - dvduxi) * sw |
| 1190 |
> |
tzi = (dvduxi - dvduyi) * sw |
| 1191 |
|
|
| 1192 |
+ |
txj = (dvduyj - dvduzj) * sw |
| 1193 |
+ |
tyj = (dvduzj - dvduxj) * sw |
| 1194 |
+ |
tzj = (dvduxj - dvduyj) * sw |
| 1195 |
+ |
|
| 1196 |
+ |
!!$ txi = dvduxi * sw |
| 1197 |
+ |
!!$ tyi = dvduyi * sw |
| 1198 |
+ |
!!$ tzi = dvduzi * sw |
| 1199 |
+ |
!!$ |
| 1200 |
+ |
!!$ txj = dvduxj * sw |
| 1201 |
+ |
!!$ tyj = dvduyj * sw |
| 1202 |
+ |
!!$ tzj = dvduzj * sw |
| 1203 |
+ |
|
| 1204 |
+ |
write(*,*) 't1 = ', txi, tyi, tzi |
| 1205 |
+ |
write(*,*) 't2 = ', txj, tyj, tzj |
| 1206 |
+ |
|
| 1207 |
|
! go back to lab frame using transpose of rotation matrix: |
| 1208 |
< |
|
| 1208 |
> |
|
| 1209 |
|
#ifdef IS_MPI |
| 1210 |
|
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
| 1211 |
|
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
| 1213 |
|
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
| 1214 |
|
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
| 1215 |
|
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
| 1216 |
< |
|
| 1216 |
> |
|
| 1217 |
|
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
| 1218 |
|
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
| 1219 |
|
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
| 1220 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 1220 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 1221 |
|
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
| 1222 |
|
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
| 1223 |
|
#else |
| 1224 |
|
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
| 1225 |
|
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
| 1226 |
|
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
| 1227 |
< |
|
| 1227 |
> |
|
| 1228 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 1229 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 1230 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 1231 |
+ |
|
| 1232 |
|
#endif |
| 1233 |
|
! Now, on to the forces: |
| 1234 |
< |
|
| 1234 |
> |
|
| 1235 |
|
! first rotate the i terms back into the lab frame: |
| 1149 |
– |
|
| 1150 |
– |
fxi = dvdxi * sw |
| 1151 |
– |
fyi = dvdyi * sw |
| 1152 |
– |
fzi = dvdzi * sw |
| 1236 |
|
|
| 1237 |
< |
fxj = dvdxj * sw |
| 1238 |
< |
fyj = dvdyj * sw |
| 1239 |
< |
fzj = dvdzj * sw |
| 1237 |
> |
fxi = -dvdxi * sw |
| 1238 |
> |
fyi = -dvdyi * sw |
| 1239 |
> |
fzi = -dvdzi * sw |
| 1240 |
|
|
| 1241 |
+ |
fxj = -dvdxj * sw |
| 1242 |
+ |
fyj = -dvdyj * sw |
| 1243 |
+ |
fzj = -dvdzj * sw |
| 1244 |
+ |
|
| 1245 |
+ |
|
| 1246 |
|
#ifdef IS_MPI |
| 1247 |
|
fxii = a_Row(1,atom1)*fxi + a_Row(4,atom1)*fyi + a_Row(7,atom1)*fzi |
| 1248 |
|
fyii = a_Row(2,atom1)*fxi + a_Row(5,atom1)*fyi + a_Row(8,atom1)*fzi |
| 1255 |
|
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
| 1256 |
|
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
| 1257 |
|
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
| 1258 |
< |
|
| 1258 |
> |
|
| 1259 |
|
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
| 1260 |
|
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
| 1261 |
|
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
| 1264 |
|
fxij = -fxii |
| 1265 |
|
fyij = -fyii |
| 1266 |
|
fzij = -fzii |
| 1267 |
< |
|
| 1267 |
> |
|
| 1268 |
|
fxji = -fxjj |
| 1269 |
|
fyji = -fyjj |
| 1270 |
|
fzji = -fzjj |
| 1271 |
|
|
| 1272 |
< |
fxradial = fxii + fxji |
| 1273 |
< |
fyradial = fyii + fyji |
| 1274 |
< |
fzradial = fzii + fzji |
| 1275 |
< |
|
| 1272 |
> |
fxradial = (fxii + fxji) |
| 1273 |
> |
fyradial = (fyii + fyji) |
| 1274 |
> |
fzradial = (fzii + fzji) |
| 1275 |
> |
!!$ write(*,*) fxradial, ' is fxrad; ', fyradial, ' is fyrad; ', fzradial, 'is fzrad' |
| 1276 |
|
#ifdef IS_MPI |
| 1277 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 1278 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
| 1279 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
| 1280 |
< |
|
| 1280 |
> |
|
| 1281 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
| 1282 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
| 1283 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
| 1285 |
|
f(1,atom1) = f(1,atom1) + fxradial |
| 1286 |
|
f(2,atom1) = f(2,atom1) + fyradial |
| 1287 |
|
f(3,atom1) = f(3,atom1) + fzradial |
| 1288 |
< |
|
| 1288 |
> |
|
| 1289 |
|
f(1,atom2) = f(1,atom2) - fxradial |
| 1290 |
|
f(2,atom2) = f(2,atom2) - fyradial |
| 1291 |
|
f(3,atom2) = f(3,atom2) - fzradial |
| 1298 |
|
id1 = atom1 |
| 1299 |
|
id2 = atom2 |
| 1300 |
|
#endif |
| 1301 |
< |
|
| 1301 |
> |
|
| 1302 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 1303 |
< |
|
| 1303 |
> |
|
| 1304 |
|
fpair(1) = fpair(1) + fxradial |
| 1305 |
|
fpair(2) = fpair(2) + fyradial |
| 1306 |
|
fpair(3) = fpair(3) + fzradial |
| 1307 |
< |
|
| 1307 |
> |
|
| 1308 |
|
endif |
| 1221 |
– |
|
| 1222 |
– |
write(*,*) 'f1 = ', f(1,atom1), f(2,atom1), f(3,atom1) |
| 1223 |
– |
write(*,*) 'f2 = ', f(1,atom2), f(2,atom2), f(3,atom2) |
| 1224 |
– |
write(*,*) 't1 = ', t(1,atom1), t(2,atom1), t(3,atom1) |
| 1225 |
– |
write(*,*) 't2 = ', t(1,atom2), t(2,atom2), t(3,atom2) |
| 1309 |
|
|
| 1227 |
– |
|
| 1310 |
|
end subroutine do_shape_pair |
| 1311 |
< |
|
| 1311 |
> |
|
| 1312 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
| 1313 |
|
|
| 1314 |
|
! Purpose: Compute the associated Legendre functions |
| 1326 |
|
! |
| 1327 |
|
! The original Fortran77 codes can be found here: |
| 1328 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
| 1329 |
< |
|
| 1329 |
> |
|
| 1330 |
|
real (kind=dp), intent(in) :: x |
| 1331 |
|
integer, intent(in) :: l, m, lmax |
| 1332 |
|
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
| 1343 |
|
|
| 1344 |
|
! start with 0,0: |
| 1345 |
|
PLM(0,0) = 1.0D0 |
| 1346 |
< |
|
| 1346 |
> |
|
| 1347 |
|
! x = +/- 1 functions are easy: |
| 1348 |
|
IF (abs(X).EQ.1.0D0) THEN |
| 1349 |
|
DO I = 1, m |
| 1398 |
|
|
| 1399 |
|
|
| 1400 |
|
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
| 1401 |
< |
|
| 1401 |
> |
|
| 1402 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
| 1403 |
|
! or Ln(x) or Hn(x), and their derivatives |
| 1404 |
|
! Input : function_type --- Function code |
| 1417 |
|
! |
| 1418 |
|
! The original Fortran77 codes can be found here: |
| 1419 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
| 1420 |
< |
|
| 1420 |
> |
|
| 1421 |
|
real(kind=8), intent(in) :: x |
| 1422 |
|
integer, intent(in):: m, mmax |
| 1423 |
|
integer, intent(in):: function_type |
| 1424 |
|
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
| 1425 |
< |
|
| 1425 |
> |
|
| 1426 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
| 1427 |
|
integer :: k |
| 1428 |
|
|
| 1468 |
|
|
| 1469 |
|
|
| 1470 |
|
RETURN |
| 1471 |
< |
|
| 1471 |
> |
|
| 1472 |
|
end subroutine Orthogonal_Polynomial |
| 1391 |
– |
|
| 1392 |
– |
end module shapes |
| 1473 |
|
|
| 1474 |
< |
subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
| 1475 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
| 1396 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
| 1397 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
| 1398 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
| 1399 |
< |
myATID, status) |
| 1474 |
> |
subroutine deallocateShapes(this) |
| 1475 |
> |
type(Shape), pointer :: this |
| 1476 |
|
|
| 1477 |
< |
use definitions |
| 1478 |
< |
use shapes, only: newShapeType |
| 1479 |
< |
|
| 1480 |
< |
integer :: nContactFuncs |
| 1405 |
< |
integer :: nRangeFuncs |
| 1406 |
< |
integer :: nStrengthFuncs |
| 1407 |
< |
integer :: status |
| 1408 |
< |
integer :: myATID |
| 1409 |
< |
|
| 1410 |
< |
integer, dimension(nContactFuncs) :: ContactFuncLValue |
| 1411 |
< |
integer, dimension(nContactFuncs) :: ContactFuncMValue |
| 1412 |
< |
integer, dimension(nContactFuncs) :: ContactFunctionType |
| 1413 |
< |
real(kind=dp), dimension(nContactFuncs) :: ContactFuncCoefficient |
| 1414 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncLValue |
| 1415 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncMValue |
| 1416 |
< |
integer, dimension(nRangeFuncs) :: RangeFunctionType |
| 1417 |
< |
real(kind=dp), dimension(nRangeFuncs) :: RangeFuncCoefficient |
| 1418 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncLValue |
| 1419 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncMValue |
| 1420 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFunctionType |
| 1421 |
< |
real(kind=dp), dimension(nStrengthFuncs) :: StrengthFuncCoefficient |
| 1422 |
< |
|
| 1423 |
< |
call newShapeType(nContactFuncs, ContactFuncLValue, & |
| 1424 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
| 1425 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
| 1426 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
| 1427 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
| 1428 |
< |
myATID, status) |
| 1477 |
> |
if (associated( this%ContactFuncLValue)) then |
| 1478 |
> |
deallocate(this%ContactFuncLValue) |
| 1479 |
> |
this%ContactFuncLValue => null() |
| 1480 |
> |
end if |
| 1481 |
|
|
| 1482 |
< |
return |
| 1483 |
< |
end subroutine makeShape |
| 1482 |
> |
if (associated( this%ContactFuncMValue)) then |
| 1483 |
> |
deallocate( this%ContactFuncMValue) |
| 1484 |
> |
this%ContactFuncMValue => null() |
| 1485 |
> |
end if |
| 1486 |
> |
if (associated( this%ContactFunctionType)) then |
| 1487 |
> |
deallocate(this%ContactFunctionType) |
| 1488 |
> |
this%ContactFunctionType => null() |
| 1489 |
> |
end if |
| 1490 |
|
|
| 1491 |
< |
subroutine completeShapeFF(status) |
| 1491 |
> |
if (associated( this%ContactFuncCoefficient)) then |
| 1492 |
> |
deallocate(this%ContactFuncCoefficient) |
| 1493 |
> |
this%ContactFuncCoefficient => null() |
| 1494 |
> |
end if |
| 1495 |
|
|
| 1496 |
< |
use shapes, only: complete_Shape_FF |
| 1496 |
> |
if (associated( this%RangeFuncLValue)) then |
| 1497 |
> |
deallocate(this%RangeFuncLValue) |
| 1498 |
> |
this%RangeFuncLValue => null() |
| 1499 |
> |
end if |
| 1500 |
> |
if (associated( this%RangeFuncMValue)) then |
| 1501 |
> |
deallocate( this%RangeFuncMValue) |
| 1502 |
> |
this%RangeFuncMValue => null() |
| 1503 |
> |
end if |
| 1504 |
|
|
| 1505 |
< |
integer, intent(out) :: status |
| 1506 |
< |
integer :: myStatus |
| 1505 |
> |
if (associated( this%RangeFunctionType)) then |
| 1506 |
> |
deallocate( this%RangeFunctionType) |
| 1507 |
> |
this%RangeFunctionType => null() |
| 1508 |
> |
end if |
| 1509 |
> |
if (associated( this%RangeFuncCoefficient)) then |
| 1510 |
> |
deallocate(this%RangeFuncCoefficient) |
| 1511 |
> |
this%RangeFuncCoefficient => null() |
| 1512 |
> |
end if |
| 1513 |
|
|
| 1514 |
< |
myStatus = 0 |
| 1514 |
> |
if (associated( this%StrengthFuncLValue)) then |
| 1515 |
> |
deallocate(this%StrengthFuncLValue) |
| 1516 |
> |
this%StrengthFuncLValue => null() |
| 1517 |
> |
end if |
| 1518 |
|
|
| 1519 |
< |
call complete_Shape_FF(myStatus) |
| 1519 |
> |
if (associated( this%StrengthFuncMValue )) then |
| 1520 |
> |
deallocate(this%StrengthFuncMValue) |
| 1521 |
> |
this%StrengthFuncMValue => null() |
| 1522 |
> |
end if |
| 1523 |
|
|
| 1524 |
< |
status = myStatus |
| 1524 |
> |
if(associated( this%StrengthFunctionType)) then |
| 1525 |
> |
deallocate(this%StrengthFunctionType) |
| 1526 |
> |
this%StrengthFunctionType => null() |
| 1527 |
> |
end if |
| 1528 |
> |
if (associated( this%StrengthFuncCoefficient )) then |
| 1529 |
> |
deallocate(this%StrengthFuncCoefficient) |
| 1530 |
> |
this%StrengthFuncCoefficient => null() |
| 1531 |
> |
end if |
| 1532 |
> |
end subroutine deallocateShapes |
| 1533 |
|
|
| 1534 |
< |
return |
| 1535 |
< |
end subroutine completeShapeFF |
| 1534 |
> |
subroutine destroyShapeTypes |
| 1535 |
> |
integer :: i |
| 1536 |
> |
type(Shape), pointer :: thisShape |
| 1537 |
|
|
| 1538 |
+ |
! First walk through and kill the shape |
| 1539 |
+ |
do i = 1,ShapeMap%n_shapes |
| 1540 |
+ |
thisShape => ShapeMap%Shapes(i) |
| 1541 |
+ |
call deallocateShapes(thisShape) |
| 1542 |
+ |
end do |
| 1543 |
+ |
|
| 1544 |
+ |
! set shape map to starting values |
| 1545 |
+ |
ShapeMap%n_shapes = 0 |
| 1546 |
+ |
ShapeMap%currentShape = 0 |
| 1547 |
+ |
|
| 1548 |
+ |
if (associated(ShapeMap%Shapes)) then |
| 1549 |
+ |
deallocate(ShapeMap%Shapes) |
| 1550 |
+ |
ShapeMap%Shapes => null() |
| 1551 |
+ |
end if |
| 1552 |
+ |
|
| 1553 |
+ |
if (associated(ShapeMap%atidToShape)) then |
| 1554 |
+ |
deallocate(ShapeMap%atidToShape) |
| 1555 |
+ |
ShapeMap%atidToShape => null() |
| 1556 |
+ |
end if |
| 1557 |
+ |
|
| 1558 |
+ |
|
| 1559 |
+ |
end subroutine destroyShapeTypes |
| 1560 |
+ |
|
| 1561 |
+ |
|
| 1562 |
+ |
end module shapes |
