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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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|
30 |
– |
|
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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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end type ShapeList |
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|
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|
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type(ShapeList), save :: ShapeMap |
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|
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integer :: lmax |
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real (kind=dp), allocatable, dimension(:,:) :: plm_i, dlm_i, plm_j, dlm_j |
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real (kind=dp), allocatable, dimension(:) :: tm_i, dtm_i, um_i, dum_i |
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real (kind=dp), allocatable, dimension(:) :: tm_j, dtm_j, um_j, dum_j |
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|
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contains |
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|
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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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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 :: myAtid |
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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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integer :: j, me, nShapeTypes, nLJTypes, ntypes, current, alloc_stat |
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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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|
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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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|
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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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status = -1 |
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return |
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endif |
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|
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myATID = getFirstMatchingElement(atypes, 'c_ident', c_ident) |
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! write(*,*) 'myATID= ', myATID, ' c_ident = ', c_ident |
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|
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call getElementProperty(atypes, myAtid, "c_ident", me) |
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ShapeMap%atidToShape(me) = current |
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ShapeMap%Shapes(current)%atid = me |
174 |
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ShapeMap%atidToShape(myATID) = current |
175 |
> |
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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|
194 |
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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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|
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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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endif |
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stat = -1 |
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return |
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endif |
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|
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|
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if (associated(myShape%strengthFuncLValue)) then |
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deallocate(myShape%strengthFuncLValue) |
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endif |
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return |
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endif |
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|
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return |
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|
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end subroutine allocateShape |
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|
336 |
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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 |
341 |
< |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
341 |
> |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
342 |
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logical :: thisProperty |
343 |
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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 |
356 |
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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 = 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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! write(*,*) 'is_LJ = ', thisProperty, ' for atid = ', myATID |
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|
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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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|
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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 |
371 |
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ShapeMap%Shapes(current)%atid = myATID |
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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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|
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ShapeMap%Shapes(current)%epsilon = getEpsilon(myATID) |
376 |
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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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end do |
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haveShapeMap = .true. |
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383 |
> |
|
384 |
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! do i = 1, ShapeMap%n_shapes |
385 |
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! write(*,*) 'i = ', i, ' isLJ = ', ShapeMap%Shapes(i)%isLJ |
386 |
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! end do |
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> |
|
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end subroutine complete_Shape_FF |
389 |
< |
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389 |
> |
|
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subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
391 |
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pot, A, f, t, do_pot) |
392 |
< |
|
392 |
> |
|
393 |
> |
INTEGER, PARAMETER:: LMAX = 64 |
394 |
> |
INTEGER, PARAMETER:: MMAX = 64 |
395 |
> |
|
396 |
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integer, intent(in) :: atom1, atom2 |
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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 |
400 |
< |
real (kind=dp) :: pot, vpair, sw |
400 |
> |
real (kind=dp) :: pot, vpair, sw, dswdr |
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real (kind=dp), dimension(9,nLocal) :: A |
402 |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
408 |
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integer :: l, m, lm, id1, id2, localError, function_type |
409 |
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real (kind=dp) :: sigma_i, s_i, eps_i, sigma_j, s_j, eps_j |
410 |
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real (kind=dp) :: coeff |
411 |
+ |
real (kind=dp) :: pot_temp |
412 |
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|
413 |
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real (kind=dp) :: dsigmaidx, dsigmaidy, dsigmaidz |
414 |
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real (kind=dp) :: dsigmaidux, dsigmaiduy, dsigmaiduz |
427 |
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|
428 |
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
429 |
|
|
430 |
+ |
real (kind=dp) :: sti2, stj2 |
431 |
+ |
|
432 |
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real (kind=dp) :: proji, proji3, projj, projj3 |
433 |
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real (kind=dp) :: cti, ctj, cpi, cpj, spi, spj |
434 |
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real (kind=dp) :: Phunc, sigma, s, eps, rtdenom, rt |
460 |
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real (kind=dp) :: dsduxi, dsduyi, dsduzi |
461 |
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real (kind=dp) :: dsdxj, dsdyj, dsdzj |
462 |
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real (kind=dp) :: dsduxj, dsduyj, dsduzj |
463 |
< |
|
463 |
> |
|
464 |
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real (kind=dp) :: depsdxi, depsdyi, depsdzi |
465 |
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real (kind=dp) :: depsduxi, depsduyi, depsduzi |
466 |
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real (kind=dp) :: depsdxj, depsdyj, depsdzj |
487 |
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real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
488 |
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real (kind=dp) :: fxradial, fyradial, fzradial |
489 |
|
|
490 |
+ |
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
491 |
+ |
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
492 |
+ |
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
493 |
+ |
real (kind=dp) :: tm_j(0:MMAX), dtm_j(0:MMAX), um_j(0:MMAX), dum_j(0:MMAX) |
494 |
+ |
|
495 |
|
if (.not.haveShapeMap) then |
496 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
497 |
|
return |
498 |
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endif |
499 |
< |
|
499 |
> |
|
500 |
|
!! We assume that the rotation matrices have already been calculated |
501 |
|
!! and placed in the A array. |
440 |
– |
|
502 |
|
r3 = r2*rij |
503 |
|
r5 = r3*r2 |
504 |
< |
|
504 |
> |
|
505 |
|
drdxi = -d(1) / rij |
506 |
|
drdyi = -d(2) / rij |
507 |
|
drdzi = -d(3) / rij |
509 |
|
drdxj = d(1) / rij |
510 |
|
drdyj = d(2) / rij |
511 |
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drdzj = d(3) / rij |
512 |
< |
|
512 |
> |
|
513 |
|
! find the atom type id (atid) for each atom: |
514 |
|
#ifdef IS_MPI |
515 |
|
atid1 = atid_Row(atom1) |
520 |
|
#endif |
521 |
|
|
522 |
|
! use the atid to find the shape type (st) for each atom: |
462 |
– |
|
523 |
|
st1 = ShapeMap%atidToShape(atid1) |
524 |
|
st2 = ShapeMap%atidToShape(atid2) |
525 |
|
|
526 |
+ |
! write(*,*) atom1, atom2, atid1, atid2, st1, st2, ShapeMap%Shapes(st1)%isLJ, ShapeMap%Shapes(st2)%isLJ |
527 |
+ |
|
528 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
529 |
+ |
|
530 |
|
sigma_i = ShapeMap%Shapes(st1)%sigma |
531 |
|
s_i = ShapeMap%Shapes(st1)%sigma |
532 |
|
eps_i = ShapeMap%Shapes(st1)%epsilon |
553 |
|
#ifdef IS_MPI |
554 |
|
! rotate the inter-particle separation into the two different |
555 |
|
! body-fixed coordinate systems: |
556 |
< |
|
556 |
> |
|
557 |
|
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
558 |
|
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
559 |
|
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
560 |
< |
|
560 |
> |
|
561 |
|
#else |
562 |
|
! rotate the inter-particle separation into the two different |
563 |
|
! body-fixed coordinate systems: |
564 |
< |
|
564 |
> |
|
565 |
|
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
566 |
|
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
567 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
568 |
< |
|
568 |
> |
|
569 |
|
#endif |
570 |
< |
|
570 |
> |
|
571 |
|
xi2 = xi*xi |
572 |
|
yi2 = yi*yi |
573 |
< |
zi2 = zi*zi |
511 |
< |
|
512 |
< |
proji = sqrt(xi2 + yi2) |
513 |
< |
proji3 = proji*proji*proji |
514 |
< |
|
573 |
> |
zi2 = zi*zi |
574 |
|
cti = zi / rij |
575 |
+ |
|
576 |
+ |
if (cti .gt. 1.0_dp) cti = 1.0_dp |
577 |
+ |
if (cti .lt. -1.0_dp) cti = -1.0_dp |
578 |
+ |
|
579 |
|
dctidx = - zi * xi / r3 |
580 |
|
dctidy = - zi * yi / r3 |
581 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
582 |
< |
dctidux = yi / rij |
583 |
< |
dctiduy = -xi / rij |
584 |
< |
dctiduz = 0.0d0 |
585 |
< |
|
582 |
> |
dctidux = - (zi * xi2) / r3 |
583 |
> |
dctiduy = - (zi * yi2) / r3 |
584 |
> |
dctiduz = zi / rij - (zi2 * zi) / r3 |
585 |
> |
|
586 |
> |
! this is an attempt to try to truncate the singularity when |
587 |
> |
! sin(theta) is near 0.0: |
588 |
> |
|
589 |
> |
sti2 = 1.0_dp - cti*cti |
590 |
> |
if (dabs(sti2) .lt. 1.0d-12) then |
591 |
> |
proji = sqrt(rij * 1.0d-12) |
592 |
> |
dcpidx = 1.0d0 / proji |
593 |
> |
dcpidy = 0.0d0 |
594 |
> |
dcpidux = xi / proji |
595 |
> |
dcpiduy = 0.0d0 |
596 |
> |
dspidx = 0.0d0 |
597 |
> |
dspidy = 1.0d0 / proji |
598 |
> |
dspidux = 0.0d0 |
599 |
> |
dspiduy = yi / proji |
600 |
> |
else |
601 |
> |
proji = sqrt(xi2 + yi2) |
602 |
> |
proji3 = proji*proji*proji |
603 |
> |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
604 |
> |
dcpidy = - xi * yi / proji3 |
605 |
> |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
606 |
> |
dcpiduy = - (xi * yi2) / proji3 |
607 |
> |
dspidx = - xi * yi / proji3 |
608 |
> |
dspidy = 1.0d0 / proji - yi2 / proji3 |
609 |
> |
dspidux = - (yi * xi2) / proji3 |
610 |
> |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
611 |
> |
endif |
612 |
> |
|
613 |
|
cpi = xi / proji |
524 |
– |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
525 |
– |
dcpidy = - xi * yi / proji3 |
614 |
|
dcpidz = 0.0d0 |
615 |
< |
dcpidux = xi * yi * zi / proji3 |
616 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
529 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
530 |
< |
|
615 |
> |
dcpiduz = 0.0d0 |
616 |
> |
|
617 |
|
spi = yi / proji |
532 |
– |
dspidx = - xi * yi / proji3 |
533 |
– |
dspidy = 1.0d0 / proji - yi2 / proji3 |
618 |
|
dspidz = 0.0d0 |
619 |
< |
dspidux = -zi * (1.0d0 / proji - yi2 / proji3) |
536 |
< |
dspiduy = xi * yi * zi / proji3 |
537 |
< |
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
619 |
> |
dspiduz = 0.0d0 |
620 |
|
|
621 |
< |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigL, & |
622 |
< |
ShapeMap%Shapes(st1)%bigM, lmax, plm_i, dlm_i) |
621 |
> |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
622 |
> |
ShapeMap%Shapes(st1)%bigL, LMAX, & |
623 |
> |
plm_i, dlm_i) |
624 |
|
|
625 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
625 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
626 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
627 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
627 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
628 |
|
CHEBYSHEV_UN, um_i, dum_i) |
629 |
< |
|
629 |
> |
|
630 |
|
sigma_i = 0.0d0 |
631 |
|
s_i = 0.0d0 |
632 |
|
eps_i = 0.0d0 |
673 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
674 |
|
endif |
675 |
|
|
676 |
< |
sigma_i = sigma_i + plm_i(l,m)*Phunc |
677 |
< |
|
678 |
< |
dsigmaidx = dsigmaidx + plm_i(l,m)*dPhuncdX + & |
679 |
< |
Phunc * dlm_i(l,m) * dctidx |
680 |
< |
dsigmaidy = dsigmaidy + plm_i(l,m)*dPhuncdY + & |
681 |
< |
Phunc * dlm_i(l,m) * dctidy |
682 |
< |
dsigmaidz = dsigmaidz + plm_i(l,m)*dPhuncdZ + & |
683 |
< |
Phunc * dlm_i(l,m) * dctidz |
684 |
< |
|
685 |
< |
dsigmaidux = dsigmaidux + plm_i(l,m)* dPhuncdUx + & |
686 |
< |
Phunc * dlm_i(l,m) * dctidux |
687 |
< |
dsigmaiduy = dsigmaiduy + plm_i(l,m)* dPhuncdUy + & |
688 |
< |
Phunc * dlm_i(l,m) * dctiduy |
689 |
< |
dsigmaiduz = dsigmaiduz + plm_i(l,m)* dPhuncdUz + & |
690 |
< |
Phunc * dlm_i(l,m) * dctiduz |
691 |
< |
|
676 |
> |
sigma_i = sigma_i + plm_i(m,l)*Phunc |
677 |
> |
write(*,*) 'dsigmaidux = ', dsigmaidux |
678 |
> |
write(*,*) 'Phunc = ', Phunc |
679 |
> |
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
680 |
> |
Phunc * dlm_i(m,l) * dctidx |
681 |
> |
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
682 |
> |
Phunc * dlm_i(m,l) * dctidy |
683 |
> |
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
684 |
> |
Phunc * dlm_i(m,l) * dctidz |
685 |
> |
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
686 |
> |
Phunc * dlm_i(m,l) * dctidux |
687 |
> |
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
688 |
> |
Phunc * dlm_i(m,l) * dctiduy |
689 |
> |
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
690 |
> |
Phunc * dlm_i(m,l) * dctiduz |
691 |
> |
write(*,*) 'dsigmaidux = ', dsigmaidux, '; dPhuncdUx = ', dPhuncdUx, & |
692 |
> |
'; dctidux = ', dctidux, '; plm_i(m,l) = ', plm_i(m,l), & |
693 |
> |
'; dlm_i(m,l) = ', dlm_i(m,l), '; m = ', m, '; l = ', l |
694 |
|
end do |
695 |
|
|
696 |
|
do lm = 1, ShapeMap%Shapes(st1)%nRangeFuncs |
698 |
|
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
699 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
700 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
701 |
< |
|
701 |
> |
|
702 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
703 |
|
Phunc = coeff * tm_i(m) |
704 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
717 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
718 |
|
endif |
719 |
|
|
720 |
< |
s_i = s_i + plm_i(l,m)*Phunc |
636 |
< |
|
637 |
< |
dsidx = dsidx + plm_i(l,m)*dPhuncdX + & |
638 |
< |
Phunc * dlm_i(l,m) * dctidx |
639 |
< |
dsidy = dsidy + plm_i(l,m)*dPhuncdY + & |
640 |
< |
Phunc * dlm_i(l,m) * dctidy |
641 |
< |
dsidz = dsidz + plm_i(l,m)*dPhuncdZ + & |
642 |
< |
Phunc * dlm_i(l,m) * dctidz |
643 |
< |
|
644 |
< |
dsidux = dsidux + plm_i(l,m)* dPhuncdUx + & |
645 |
< |
Phunc * dlm_i(l,m) * dctidux |
646 |
< |
dsiduy = dsiduy + plm_i(l,m)* dPhuncdUy + & |
647 |
< |
Phunc * dlm_i(l,m) * dctiduy |
648 |
< |
dsiduz = dsiduz + plm_i(l,m)* dPhuncdUz + & |
649 |
< |
Phunc * dlm_i(l,m) * dctiduz |
720 |
> |
s_i = s_i + plm_i(m,l)*Phunc |
721 |
|
|
722 |
+ |
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
723 |
+ |
Phunc * dlm_i(m,l) * dctidx |
724 |
+ |
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
725 |
+ |
Phunc * dlm_i(m,l) * dctidy |
726 |
+ |
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
727 |
+ |
Phunc * dlm_i(m,l) * dctidz |
728 |
+ |
|
729 |
+ |
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
730 |
+ |
Phunc * dlm_i(m,l) * dctidux |
731 |
+ |
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
732 |
+ |
Phunc * dlm_i(m,l) * dctiduy |
733 |
+ |
dsiduz = dsiduz + plm_i(m,l)* dPhuncdUz + & |
734 |
+ |
Phunc * dlm_i(m,l) * dctiduz |
735 |
+ |
|
736 |
|
end do |
737 |
< |
|
737 |
> |
|
738 |
|
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
739 |
|
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
740 |
|
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
741 |
|
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
742 |
|
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
743 |
< |
|
743 |
> |
|
744 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
745 |
|
Phunc = coeff * tm_i(m) |
746 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
759 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
760 |
|
endif |
761 |
|
|
762 |
< |
eps_i = eps_i + plm_i(l,m)*Phunc |
678 |
< |
|
679 |
< |
depsidx = depsidx + plm_i(l,m)*dPhuncdX + & |
680 |
< |
Phunc * dlm_i(l,m) * dctidx |
681 |
< |
depsidy = depsidy + plm_i(l,m)*dPhuncdY + & |
682 |
< |
Phunc * dlm_i(l,m) * dctidy |
683 |
< |
depsidz = depsidz + plm_i(l,m)*dPhuncdZ + & |
684 |
< |
Phunc * dlm_i(l,m) * dctidz |
685 |
< |
|
686 |
< |
depsidux = depsidux + plm_i(l,m)* dPhuncdUx + & |
687 |
< |
Phunc * dlm_i(l,m) * dctidux |
688 |
< |
depsiduy = depsiduy + plm_i(l,m)* dPhuncdUy + & |
689 |
< |
Phunc * dlm_i(l,m) * dctiduy |
690 |
< |
depsiduz = depsiduz + plm_i(l,m)* dPhuncdUz + & |
691 |
< |
Phunc * dlm_i(l,m) * dctiduz |
762 |
> |
eps_i = eps_i + plm_i(m,l)*Phunc |
763 |
|
|
764 |
+ |
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
765 |
+ |
Phunc * dlm_i(m,l) * dctidx |
766 |
+ |
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
767 |
+ |
Phunc * dlm_i(m,l) * dctidy |
768 |
+ |
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
769 |
+ |
Phunc * dlm_i(m,l) * dctidz |
770 |
+ |
|
771 |
+ |
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
772 |
+ |
Phunc * dlm_i(m,l) * dctidux |
773 |
+ |
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
774 |
+ |
Phunc * dlm_i(m,l) * dctiduy |
775 |
+ |
depsiduz = depsiduz + plm_i(m,l)* dPhuncdUz + & |
776 |
+ |
Phunc * dlm_i(m,l) * dctiduz |
777 |
+ |
|
778 |
|
end do |
779 |
|
|
780 |
|
endif |
696 |
– |
|
697 |
– |
! now do j: |
781 |
|
|
782 |
+ |
! now do j: |
783 |
+ |
|
784 |
|
if (ShapeMap%Shapes(st2)%isLJ) then |
785 |
|
sigma_j = ShapeMap%Shapes(st2)%sigma |
786 |
|
s_j = ShapeMap%Shapes(st2)%sigma |
804 |
|
depsjduy = 0.0d0 |
805 |
|
depsjduz = 0.0d0 |
806 |
|
else |
807 |
< |
|
807 |
> |
|
808 |
|
#ifdef IS_MPI |
809 |
|
! rotate the inter-particle separation into the two different |
810 |
|
! body-fixed coordinate systems: |
811 |
|
! negative sign because this is the vector from j to i: |
812 |
< |
|
812 |
> |
|
813 |
|
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
814 |
|
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
815 |
|
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
817 |
|
! rotate the inter-particle separation into the two different |
818 |
|
! body-fixed coordinate systems: |
819 |
|
! negative sign because this is the vector from j to i: |
820 |
< |
|
820 |
> |
|
821 |
|
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
822 |
|
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
823 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
824 |
|
#endif |
825 |
< |
|
825 |
> |
|
826 |
|
xj2 = xj*xj |
827 |
|
yj2 = yj*yj |
828 |
|
zj2 = zj*zj |
744 |
– |
|
745 |
– |
projj = sqrt(xj2 + yj2) |
746 |
– |
projj3 = projj*projj*projj |
747 |
– |
|
829 |
|
ctj = zj / rij |
830 |
+ |
|
831 |
+ |
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
832 |
+ |
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
833 |
+ |
|
834 |
|
dctjdx = - zj * xj / r3 |
835 |
|
dctjdy = - zj * yj / r3 |
836 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
837 |
< |
dctjdux = yj / rij |
838 |
< |
dctjduy = -xj / rij |
839 |
< |
dctjduz = 0.0d0 |
840 |
< |
|
837 |
> |
dctjdux = - (zi * xj2) / r3 |
838 |
> |
dctjduy = - (zj * yj2) / r3 |
839 |
> |
dctjduz = zj / rij - (zj2 * zj) / r3 |
840 |
> |
|
841 |
> |
! this is an attempt to try to truncate the singularity when |
842 |
> |
! sin(theta) is near 0.0: |
843 |
> |
|
844 |
> |
stj2 = 1.0_dp - ctj*ctj |
845 |
> |
if (dabs(stj2) .lt. 1.0d-12) then |
846 |
> |
projj = sqrt(rij * 1.0d-12) |
847 |
> |
dcpjdx = 1.0d0 / projj |
848 |
> |
dcpjdy = 0.0d0 |
849 |
> |
dcpjdux = xj / projj |
850 |
> |
dcpjduy = 0.0d0 |
851 |
> |
dspjdx = 0.0d0 |
852 |
> |
dspjdy = 1.0d0 / projj |
853 |
> |
dspjdux = 0.0d0 |
854 |
> |
dspjduy = yj / projj |
855 |
> |
else |
856 |
> |
projj = sqrt(xj2 + yj2) |
857 |
> |
projj3 = projj*projj*projj |
858 |
> |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
859 |
> |
dcpjdy = - xj * yj / projj3 |
860 |
> |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
861 |
> |
dcpjduy = - (xj * yj2) / projj3 |
862 |
> |
dspjdx = - xj * yj / projj3 |
863 |
> |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
864 |
> |
dspjdux = - (yj * xj2) / projj3 |
865 |
> |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
866 |
> |
endif |
867 |
> |
|
868 |
|
cpj = xj / projj |
757 |
– |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
758 |
– |
dcpjdy = - xj * yj / projj3 |
869 |
|
dcpjdz = 0.0d0 |
870 |
< |
dcpjdux = xj * yj * zj / projj3 |
871 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
762 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
763 |
< |
|
870 |
> |
dcpjduz = 0.0d0 |
871 |
> |
|
872 |
|
spj = yj / projj |
765 |
– |
dspjdx = - xj * yj / projj3 |
766 |
– |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
873 |
|
dspjdz = 0.0d0 |
874 |
< |
dspjdux = -zj * (1.0d0 / projj - yj2 / projj3) |
875 |
< |
dspjduy = xj * yj * zj / projj3 |
876 |
< |
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
877 |
< |
|
878 |
< |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigL, & |
879 |
< |
ShapeMap%Shapes(st2)%bigM, lmax, plm_j, dlm_j) |
880 |
< |
|
881 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
882 |
< |
CHEBYSHEV_TN, tm_j, dtm_j) |
883 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
874 |
> |
dspjduz = 0.0d0 |
875 |
> |
|
876 |
> |
|
877 |
> |
! write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
878 |
> |
! write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
879 |
> |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
880 |
> |
ShapeMap%Shapes(st2)%bigL, LMAX, & |
881 |
> |
plm_j, dlm_j) |
882 |
> |
|
883 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
884 |
> |
CHEBYSHEV_TN, tm_j, dtm_j) |
885 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
886 |
|
CHEBYSHEV_UN, um_j, dum_j) |
887 |
< |
|
887 |
> |
|
888 |
|
sigma_j = 0.0d0 |
889 |
|
s_j = 0.0d0 |
890 |
|
eps_j = 0.0d0 |
930 |
|
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
931 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
932 |
|
endif |
825 |
– |
|
826 |
– |
sigma_j = sigma_j + plm_j(l,m)*Phunc |
827 |
– |
|
828 |
– |
dsigmajdx = dsigmajdx + plm_j(l,m)*dPhuncdX + & |
829 |
– |
Phunc * dlm_j(l,m) * dctjdx |
830 |
– |
dsigmajdy = dsigmajdy + plm_j(l,m)*dPhuncdY + & |
831 |
– |
Phunc * dlm_j(l,m) * dctjdy |
832 |
– |
dsigmajdz = dsigmajdz + plm_j(l,m)*dPhuncdZ + & |
833 |
– |
Phunc * dlm_j(l,m) * dctjdz |
834 |
– |
|
835 |
– |
dsigmajdux = dsigmajdux + plm_j(l,m)* dPhuncdUx + & |
836 |
– |
Phunc * dlm_j(l,m) * dctjdux |
837 |
– |
dsigmajduy = dsigmajduy + plm_j(l,m)* dPhuncdUy + & |
838 |
– |
Phunc * dlm_j(l,m) * dctjduy |
839 |
– |
dsigmajduz = dsigmajduz + plm_j(l,m)* dPhuncdUz + & |
840 |
– |
Phunc * dlm_j(l,m) * dctjduz |
933 |
|
|
934 |
+ |
sigma_j = sigma_j + plm_j(m,l)*Phunc |
935 |
+ |
|
936 |
+ |
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
937 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
938 |
+ |
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
939 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
940 |
+ |
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
941 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
942 |
+ |
|
943 |
+ |
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
944 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
945 |
+ |
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
946 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
947 |
+ |
dsigmajduz = dsigmajduz + plm_j(m,l)* dPhuncdUz + & |
948 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
949 |
+ |
|
950 |
|
end do |
951 |
|
|
952 |
|
do lm = 1, ShapeMap%Shapes(st2)%nRangeFuncs |
973 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
974 |
|
endif |
975 |
|
|
976 |
< |
s_j = s_j + plm_j(l,m)*Phunc |
869 |
< |
|
870 |
< |
dsjdx = dsjdx + plm_j(l,m)*dPhuncdX + & |
871 |
< |
Phunc * dlm_j(l,m) * dctjdx |
872 |
< |
dsjdy = dsjdy + plm_j(l,m)*dPhuncdY + & |
873 |
< |
Phunc * dlm_j(l,m) * dctjdy |
874 |
< |
dsjdz = dsjdz + plm_j(l,m)*dPhuncdZ + & |
875 |
< |
Phunc * dlm_j(l,m) * dctjdz |
876 |
< |
|
877 |
< |
dsjdux = dsjdux + plm_j(l,m)* dPhuncdUx + & |
878 |
< |
Phunc * dlm_j(l,m) * dctjdux |
879 |
< |
dsjduy = dsjduy + plm_j(l,m)* dPhuncdUy + & |
880 |
< |
Phunc * dlm_j(l,m) * dctjduy |
881 |
< |
dsjduz = dsjduz + plm_j(l,m)* dPhuncdUz + & |
882 |
< |
Phunc * dlm_j(l,m) * dctjduz |
976 |
> |
s_j = s_j + plm_j(m,l)*Phunc |
977 |
|
|
978 |
+ |
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
979 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
980 |
+ |
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
981 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
982 |
+ |
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
983 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
984 |
+ |
|
985 |
+ |
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
986 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
987 |
+ |
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
988 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
989 |
+ |
dsjduz = dsjduz + plm_j(m,l)* dPhuncdUz + & |
990 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
991 |
+ |
|
992 |
|
end do |
993 |
|
|
994 |
|
do lm = 1, ShapeMap%Shapes(st2)%nStrengthFuncs |
1015 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
1016 |
|
endif |
1017 |
|
|
1018 |
< |
eps_j = eps_j + plm_j(l,m)*Phunc |
911 |
< |
|
912 |
< |
depsjdx = depsjdx + plm_j(l,m)*dPhuncdX + & |
913 |
< |
Phunc * dlm_j(l,m) * dctjdx |
914 |
< |
depsjdy = depsjdy + plm_j(l,m)*dPhuncdY + & |
915 |
< |
Phunc * dlm_j(l,m) * dctjdy |
916 |
< |
depsjdz = depsjdz + plm_j(l,m)*dPhuncdZ + & |
917 |
< |
Phunc * dlm_j(l,m) * dctjdz |
918 |
< |
|
919 |
< |
depsjdux = depsjdux + plm_j(l,m)* dPhuncdUx + & |
920 |
< |
Phunc * dlm_j(l,m) * dctjdux |
921 |
< |
depsjduy = depsjduy + plm_j(l,m)* dPhuncdUy + & |
922 |
< |
Phunc * dlm_j(l,m) * dctjduy |
923 |
< |
depsjduz = depsjduz + plm_j(l,m)* dPhuncdUz + & |
924 |
< |
Phunc * dlm_j(l,m) * dctjduz |
1018 |
> |
! write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
1019 |
|
|
1020 |
+ |
eps_j = eps_j + plm_j(m,l)*Phunc |
1021 |
+ |
|
1022 |
+ |
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
1023 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
1024 |
+ |
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
1025 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
1026 |
+ |
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
1027 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
1028 |
+ |
|
1029 |
+ |
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
1030 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
1031 |
+ |
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
1032 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
1033 |
+ |
depsjduz = depsjduz + plm_j(m,l)* dPhuncdUz + & |
1034 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
1035 |
+ |
|
1036 |
|
end do |
1037 |
|
|
1038 |
|
endif |
1040 |
|
! phew, now let's assemble the potential energy: |
1041 |
|
|
1042 |
|
sigma = 0.5*(sigma_i + sigma_j) |
1043 |
< |
|
1043 |
> |
! write(*,*) sigma_i, ' = sigma_i; ', sigma_j, ' = sigma_j' |
1044 |
|
dsigmadxi = 0.5*dsigmaidx |
1045 |
|
dsigmadyi = 0.5*dsigmaidy |
1046 |
|
dsigmadzi = 0.5*dsigmaidz |
1072 |
|
dsduzj = 0.5*dsjduz |
1073 |
|
|
1074 |
|
eps = sqrt(eps_i * eps_j) |
1075 |
< |
|
1075 |
> |
write(*,*) 'dsidu = ', dsidux, dsiduy, dsiduz |
1076 |
> |
write(*,*) 'dsigidu = ', dsigmaidux, dsigmaiduy, dsigmaiduz |
1077 |
> |
! write(*,*) sigma_i, ' is sigma i; ', s_i, ' is s i; ', eps_i, ' is eps i' |
1078 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
1079 |
|
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
1080 |
|
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
1088 |
|
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
1089 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
1090 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
1091 |
< |
|
1091 |
> |
|
1092 |
> |
! write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
1093 |
> |
! write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
1094 |
> |
|
1095 |
> |
! write(*,*) 'depsdui = ', depsduxi, depsduyi, depsduzi |
1096 |
> |
! write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
1097 |
> |
!!$ |
1098 |
> |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
1099 |
> |
|
1100 |
|
rtdenom = rij-sigma+s |
1101 |
|
rt = s / rtdenom |
1102 |
|
|
1104 |
|
drtdyi = (dsdyi + rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
1105 |
|
drtdzi = (dsdzi + rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
1106 |
|
drtduxi = (dsduxi + rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
1107 |
+ |
write(*,*) dsduxi, ' is dsduxi; ', drduxi, ' is drduxi; ', dsigmaduxi, & |
1108 |
+ |
' is dsigmaduxi; ', dsduxi, ' is dsduxi' |
1109 |
|
drtduyi = (dsduyi + rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
1110 |
|
drtduzi = (dsduzi + rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
1111 |
|
drtdxj = (dsdxj + rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
1114 |
|
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
1115 |
|
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
1116 |
|
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
1117 |
< |
|
1117 |
> |
|
1118 |
> |
! write(*,*) 'drtd_i = ', drtdxi, drtdyi, drtdzi |
1119 |
> |
! write(*,*) 'drtdu_i = ', drtduxi, drtduyi, drtduzi |
1120 |
> |
|
1121 |
|
rt2 = rt*rt |
1122 |
|
rt3 = rt2*rt |
1123 |
|
rt5 = rt2*rt3 |
1126 |
|
rt12 = rt6*rt6 |
1127 |
|
rt126 = rt12 - rt6 |
1128 |
|
|
1129 |
+ |
pot_temp = 4.0d0 * eps * rt126 |
1130 |
+ |
|
1131 |
+ |
vpair = vpair + pot_temp |
1132 |
|
if (do_pot) then |
1133 |
|
#ifdef IS_MPI |
1134 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*rt126*sw |
1135 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*rt126*sw |
1134 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
1135 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
1136 |
|
#else |
1137 |
< |
pot = pot + 4.0d0*eps*rt126*sw |
1137 |
> |
pot = pot + pot_temp*sw |
1138 |
|
#endif |
1139 |
|
endif |
1140 |
< |
|
1140 |
> |
|
1141 |
> |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
1142 |
> |
|
1143 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
1144 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
1145 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
1153 |
|
dvduxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxj + 4.0d0*depsduxj*rt126 |
1154 |
|
dvduyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyj + 4.0d0*depsduyj*rt126 |
1155 |
|
dvduzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzj + 4.0d0*depsduzj*rt126 |
1156 |
< |
|
1156 |
> |
write(*,*) 'drtduxi = ', drtduxi, ' depsduxi = ', depsduxi |
1157 |
|
! do the torques first since they are easy: |
1158 |
|
! remember that these are still in the body fixed axes |
1159 |
|
|
1160 |
+ |
|
1161 |
+ |
!!$ write(*,*) 'sw = ', sw |
1162 |
+ |
!!$ write(*,*) 'dvdu1 = ', dvduxi, dvduyi, dvduzi |
1163 |
+ |
!!$ write(*,*) 'dvdu2 = ', dvduxj, dvduyj, dvduzj |
1164 |
+ |
!!$ |
1165 |
+ |
! txi = (dvduzi - dvduyi) * sw |
1166 |
+ |
! tyi = (dvduxi - dvduzi) * sw |
1167 |
+ |
! tzi = (dvduyi - dvduxi) * sw |
1168 |
+ |
|
1169 |
+ |
! txj = (dvduzj - dvduyj) * sw |
1170 |
+ |
! tyj = (dvduxj - dvduzj) * sw |
1171 |
+ |
! tzj = (dvduyj - dvduxj) * sw |
1172 |
+ |
|
1173 |
|
txi = dvduxi * sw |
1174 |
|
tyi = dvduyi * sw |
1175 |
|
tzi = dvduzi * sw |
1178 |
|
tyj = dvduyj * sw |
1179 |
|
tzj = dvduzj * sw |
1180 |
|
|
1181 |
+ |
write(*,*) 't1 = ', txi, tyi, tzi |
1182 |
+ |
write(*,*) 't2 = ', txj, tyj, tzj |
1183 |
+ |
|
1184 |
|
! go back to lab frame using transpose of rotation matrix: |
1185 |
< |
|
1185 |
> |
|
1186 |
|
#ifdef IS_MPI |
1187 |
|
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
1188 |
|
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
1190 |
|
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
1191 |
|
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
1192 |
|
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
1193 |
< |
|
1193 |
> |
|
1194 |
|
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
1195 |
|
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
1196 |
|
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
1197 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1197 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1198 |
|
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
1199 |
|
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
1200 |
|
#else |
1201 |
|
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
1202 |
|
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
1203 |
|
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
1204 |
< |
|
1204 |
> |
|
1205 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
1206 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
1207 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
1208 |
|
#endif |
1209 |
|
! Now, on to the forces: |
1210 |
< |
|
1210 |
> |
|
1211 |
|
! first rotate the i terms back into the lab frame: |
1212 |
< |
|
1212 |
> |
|
1213 |
|
fxi = dvdxi * sw |
1214 |
|
fyi = dvdyi * sw |
1215 |
|
fzi = dvdzi * sw |
1218 |
|
fyj = dvdyj * sw |
1219 |
|
fzj = dvdzj * sw |
1220 |
|
|
1221 |
+ |
|
1222 |
|
#ifdef IS_MPI |
1223 |
|
fxii = a_Row(1,atom1)*fxi + a_Row(4,atom1)*fyi + a_Row(7,atom1)*fzi |
1224 |
|
fyii = a_Row(2,atom1)*fxi + a_Row(5,atom1)*fyi + a_Row(8,atom1)*fzi |
1231 |
|
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
1232 |
|
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
1233 |
|
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
1234 |
< |
|
1234 |
> |
|
1235 |
|
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
1236 |
|
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
1237 |
|
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
1240 |
|
fxij = -fxii |
1241 |
|
fyij = -fyii |
1242 |
|
fzij = -fzii |
1243 |
< |
|
1243 |
> |
|
1244 |
|
fxji = -fxjj |
1245 |
|
fyji = -fyjj |
1246 |
|
fzji = -fzjj |
1247 |
|
|
1248 |
< |
fxradial = fxii + fxji |
1249 |
< |
fyradial = fyii + fyji |
1250 |
< |
fzradial = fzii + fzji |
1251 |
< |
|
1248 |
> |
fxradial = 0.5_dp * (fxii + fxji) |
1249 |
> |
fyradial = 0.5_dp * (fyii + fyji) |
1250 |
> |
fzradial = 0.5_dp * (fzii + fzji) |
1251 |
> |
write(*,*) fxradial, ' is fxrad; ', fyradial, ' is fyrad; ', fzradial, 'is fzrad' |
1252 |
|
#ifdef IS_MPI |
1253 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
1254 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
1255 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
1256 |
< |
|
1256 |
> |
|
1257 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
1258 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
1259 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
1261 |
|
f(1,atom1) = f(1,atom1) + fxradial |
1262 |
|
f(2,atom1) = f(2,atom1) + fyradial |
1263 |
|
f(3,atom1) = f(3,atom1) + fzradial |
1264 |
< |
|
1264 |
> |
|
1265 |
|
f(1,atom2) = f(1,atom2) - fxradial |
1266 |
|
f(2,atom2) = f(2,atom2) - fyradial |
1267 |
|
f(3,atom2) = f(3,atom2) - fzradial |
1274 |
|
id1 = atom1 |
1275 |
|
id2 = atom2 |
1276 |
|
#endif |
1277 |
< |
|
1277 |
> |
|
1278 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1279 |
< |
|
1279 |
> |
|
1280 |
|
fpair(1) = fpair(1) + fxradial |
1281 |
|
fpair(2) = fpair(2) + fyradial |
1282 |
|
fpair(3) = fpair(3) + fzradial |
1283 |
< |
|
1283 |
> |
|
1284 |
|
endif |
1285 |
< |
|
1285 |
> |
|
1286 |
|
end subroutine do_shape_pair |
1287 |
< |
|
1288 |
< |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1289 |
< |
|
1287 |
> |
|
1288 |
> |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1289 |
> |
|
1290 |
|
! Purpose: Compute the associated Legendre functions |
1291 |
|
! Plm(x) and their derivatives Plm'(x) |
1292 |
|
! Input : x --- Argument of Plm(x) |
1302 |
|
! |
1303 |
|
! The original Fortran77 codes can be found here: |
1304 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1305 |
< |
|
1306 |
< |
real (kind=8), intent(in) :: x |
1305 |
> |
|
1306 |
> |
real (kind=dp), intent(in) :: x |
1307 |
|
integer, intent(in) :: l, m, lmax |
1308 |
< |
real (kind=8), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1308 |
> |
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1309 |
|
integer :: i, j, ls |
1310 |
< |
real (kind=8) :: xq, xs |
1310 |
> |
real (kind=dp) :: xq, xs |
1311 |
|
|
1312 |
|
! zero out both arrays: |
1313 |
|
DO I = 0, m |
1314 |
|
DO J = 0, l |
1315 |
< |
PLM(J,I) = 0.0D0 |
1316 |
< |
DLM(J,I) = 0.0D0 |
1315 |
> |
PLM(J,I) = 0.0_dp |
1316 |
> |
DLM(J,I) = 0.0_dp |
1317 |
|
end DO |
1318 |
|
end DO |
1319 |
|
|
1320 |
|
! start with 0,0: |
1321 |
|
PLM(0,0) = 1.0D0 |
1322 |
< |
|
1322 |
> |
|
1323 |
|
! x = +/- 1 functions are easy: |
1324 |
|
IF (abs(X).EQ.1.0D0) THEN |
1325 |
|
DO I = 1, m |
1346 |
|
DO I = 1, l |
1347 |
|
PLM(I, I) = -LS*(2.0D0*I-1.0D0)*XQ*PLM(I-1, I-1) |
1348 |
|
enddo |
1349 |
< |
|
1349 |
> |
|
1350 |
|
DO I = 0, l |
1351 |
|
PLM(I, I+1)=(2.0D0*I+1.0D0)*X*PLM(I, I) |
1352 |
|
enddo |
1353 |
< |
|
1353 |
> |
|
1354 |
|
DO I = 0, l |
1355 |
|
DO J = I+2, m |
1356 |
|
PLM(I, J)=((2.0D0*J-1.0D0)*X*PLM(I,J-1) - & |
1357 |
|
(I+J-1.0D0)*PLM(I,J-2))/(J-I) |
1358 |
|
end DO |
1359 |
|
end DO |
1360 |
< |
|
1360 |
> |
|
1361 |
|
DLM(0, 0)=0.0D0 |
1215 |
– |
|
1362 |
|
DO J = 1, m |
1363 |
|
DLM(0, J)=LS*J*(PLM(0,J-1)-X*PLM(0,J))/XS |
1364 |
|
end DO |
1365 |
< |
|
1365 |
> |
|
1366 |
|
DO I = 1, l |
1367 |
|
DO J = I, m |
1368 |
|
DLM(I,J) = LS*I*X*PLM(I, J)/XS + (J+I)*(J-I+1.0D0)/XQ*PLM(I-1, J) |
1369 |
|
end DO |
1370 |
|
end DO |
1371 |
< |
|
1371 |
> |
|
1372 |
|
RETURN |
1373 |
|
END SUBROUTINE Associated_Legendre |
1374 |
|
|
1375 |
|
|
1376 |
< |
subroutine Orthogonal_Polynomial(x, m, function_type, pl, dpl) |
1377 |
< |
|
1376 |
> |
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1377 |
> |
|
1378 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1379 |
|
! or Ln(x) or Hn(x), and their derivatives |
1380 |
|
! Input : function_type --- Function code |
1393 |
|
! |
1394 |
|
! The original Fortran77 codes can be found here: |
1395 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1396 |
< |
|
1396 |
> |
|
1397 |
|
real(kind=8), intent(in) :: x |
1398 |
< |
integer, intent(in):: m |
1398 |
> |
integer, intent(in):: m, mmax |
1399 |
|
integer, intent(in):: function_type |
1400 |
< |
real(kind=8), dimension(0:m), intent(inout) :: pl, dpl |
1401 |
< |
|
1400 |
> |
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1401 |
> |
|
1402 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1403 |
|
integer :: k |
1404 |
|
|
1441 |
|
DY0 = DY1 |
1442 |
|
DY1 = DYN |
1443 |
|
end DO |
1444 |
+ |
|
1445 |
+ |
|
1446 |
|
RETURN |
1447 |
< |
|
1447 |
> |
|
1448 |
|
end subroutine Orthogonal_Polynomial |
1301 |
– |
|
1302 |
– |
end module shapes |
1449 |
|
|
1450 |
< |
subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
1451 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
1306 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1307 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1308 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1309 |
< |
myAtid, status) |
1450 |
> |
subroutine deallocateShapes(this) |
1451 |
> |
type(Shape), pointer :: this |
1452 |
|
|
1453 |
< |
use definitions |
1454 |
< |
use shapes, only: newShapeType |
1455 |
< |
|
1456 |
< |
integer :: nContactFuncs |
1315 |
< |
integer :: nRangeFuncs |
1316 |
< |
integer :: nStrengthFuncs |
1317 |
< |
integer :: status |
1318 |
< |
integer :: myAtid |
1319 |
< |
|
1320 |
< |
integer, dimension(nContactFuncs) :: ContactFuncLValue |
1321 |
< |
integer, dimension(nContactFuncs) :: ContactFuncMValue |
1322 |
< |
integer, dimension(nContactFuncs) :: ContactFunctionType |
1323 |
< |
real(kind=dp), dimension(nContactFuncs) :: ContactFuncCoefficient |
1324 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncLValue |
1325 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncMValue |
1326 |
< |
integer, dimension(nRangeFuncs) :: RangeFunctionType |
1327 |
< |
real(kind=dp), dimension(nRangeFuncs) :: RangeFuncCoefficient |
1328 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncLValue |
1329 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncMValue |
1330 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFunctionType |
1331 |
< |
real(kind=dp), dimension(nStrengthFuncs) :: StrengthFuncCoefficient |
1332 |
< |
|
1333 |
< |
call newShapeType(nContactFuncs, ContactFuncLValue, & |
1334 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
1335 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1336 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1337 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1338 |
< |
myAtid, status) |
1453 |
> |
if (associated( this%ContactFuncLValue)) then |
1454 |
> |
deallocate(this%ContactFuncLValue) |
1455 |
> |
this%ContactFuncLValue => null() |
1456 |
> |
end if |
1457 |
|
|
1458 |
< |
return |
1459 |
< |
end subroutine makeShape |
1458 |
> |
if (associated( this%ContactFuncMValue)) then |
1459 |
> |
deallocate( this%ContactFuncMValue) |
1460 |
> |
this%ContactFuncMValue => null() |
1461 |
> |
end if |
1462 |
> |
if (associated( this%ContactFunctionType)) then |
1463 |
> |
deallocate(this%ContactFunctionType) |
1464 |
> |
this%ContactFunctionType => null() |
1465 |
> |
end if |
1466 |
|
|
1467 |
< |
subroutine completeShapeFF(status) |
1467 |
> |
if (associated( this%ContactFuncCoefficient)) then |
1468 |
> |
deallocate(this%ContactFuncCoefficient) |
1469 |
> |
this%ContactFuncCoefficient => null() |
1470 |
> |
end if |
1471 |
|
|
1472 |
< |
use shapes, only: complete_Shape_FF |
1472 |
> |
if (associated( this%RangeFuncLValue)) then |
1473 |
> |
deallocate(this%RangeFuncLValue) |
1474 |
> |
this%RangeFuncLValue => null() |
1475 |
> |
end if |
1476 |
> |
if (associated( this%RangeFuncMValue)) then |
1477 |
> |
deallocate( this%RangeFuncMValue) |
1478 |
> |
this%RangeFuncMValue => null() |
1479 |
> |
end if |
1480 |
|
|
1481 |
< |
integer, intent(out) :: status |
1482 |
< |
integer :: myStatus |
1481 |
> |
if (associated( this%RangeFunctionType)) then |
1482 |
> |
deallocate( this%RangeFunctionType) |
1483 |
> |
this%RangeFunctionType => null() |
1484 |
> |
end if |
1485 |
> |
if (associated( this%RangeFuncCoefficient)) then |
1486 |
> |
deallocate(this%RangeFuncCoefficient) |
1487 |
> |
this%RangeFuncCoefficient => null() |
1488 |
> |
end if |
1489 |
|
|
1490 |
< |
myStatus = 0 |
1490 |
> |
if (associated( this%StrengthFuncLValue)) then |
1491 |
> |
deallocate(this%StrengthFuncLValue) |
1492 |
> |
this%StrengthFuncLValue => null() |
1493 |
> |
end if |
1494 |
|
|
1495 |
< |
call complete_Shape_FF(myStatus) |
1495 |
> |
if (associated( this%StrengthFuncMValue )) then |
1496 |
> |
deallocate(this%StrengthFuncMValue) |
1497 |
> |
this%StrengthFuncMValue => null() |
1498 |
> |
end if |
1499 |
|
|
1500 |
< |
status = myStatus |
1500 |
> |
if(associated( this%StrengthFunctionType)) then |
1501 |
> |
deallocate(this%StrengthFunctionType) |
1502 |
> |
this%StrengthFunctionType => null() |
1503 |
> |
end if |
1504 |
> |
if (associated( this%StrengthFuncCoefficient )) then |
1505 |
> |
deallocate(this%StrengthFuncCoefficient) |
1506 |
> |
this%StrengthFuncCoefficient => null() |
1507 |
> |
end if |
1508 |
> |
end subroutine deallocateShapes |
1509 |
|
|
1510 |
< |
return |
1511 |
< |
end subroutine completeShapeFF |
1510 |
> |
subroutine destroyShapeTypes |
1511 |
> |
integer :: i |
1512 |
> |
type(Shape), pointer :: thisShape |
1513 |
|
|
1514 |
+ |
! First walk through and kill the shape |
1515 |
+ |
do i = 1,ShapeMap%n_shapes |
1516 |
+ |
thisShape => ShapeMap%Shapes(i) |
1517 |
+ |
call deallocateShapes(thisShape) |
1518 |
+ |
end do |
1519 |
+ |
|
1520 |
+ |
! set shape map to starting values |
1521 |
+ |
ShapeMap%n_shapes = 0 |
1522 |
+ |
ShapeMap%currentShape = 0 |
1523 |
+ |
|
1524 |
+ |
if (associated(ShapeMap%Shapes)) then |
1525 |
+ |
deallocate(ShapeMap%Shapes) |
1526 |
+ |
ShapeMap%Shapes => null() |
1527 |
+ |
end if |
1528 |
+ |
|
1529 |
+ |
if (associated(ShapeMap%atidToShape)) then |
1530 |
+ |
deallocate(ShapeMap%atidToShape) |
1531 |
+ |
ShapeMap%atidToShape => null() |
1532 |
+ |
end if |
1533 |
+ |
|
1534 |
+ |
|
1535 |
+ |
end subroutine destroyShapeTypes |
1536 |
+ |
|
1537 |
+ |
|
1538 |
+ |
end module shapes |