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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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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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use status |
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use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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|
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PRIVATE |
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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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INTEGER, PARAMETER:: HERMITE = 4 |
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INTEGER, PARAMETER:: SH_COS = 0 |
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INTEGER, PARAMETER:: SH_SIN = 1 |
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|
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logical, save :: haveShapeMap = .false. |
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|
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public :: do_shape_pair |
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public :: newShapeType |
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public :: complete_Shape_FF |
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public :: destroyShapeTypes |
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|
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type, private :: Shape |
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integer :: atid |
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integer :: nContactFuncs |
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integer :: nRangeFuncs |
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integer :: nStrengthFuncs |
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integer :: bigL |
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integer :: bigM |
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integer, pointer, dimension(:) :: ContactFuncLValue => null() |
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integer, pointer, dimension(:) :: ContactFuncMValue => null() |
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integer, pointer, dimension(:) :: ContactFunctionType => null() |
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real(kind=dp), pointer, dimension(:) :: ContactFuncCoefficient => null() |
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integer, pointer, dimension(:) :: RangeFuncLValue => null() |
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integer, pointer, dimension(:) :: RangeFuncMValue => null() |
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integer, pointer, dimension(:) :: RangeFunctionType => null() |
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real(kind=dp), pointer, dimension(:) :: RangeFuncCoefficient => null() |
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integer, pointer, dimension(:) :: StrengthFuncLValue => null() |
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integer, pointer, dimension(:) :: StrengthFuncMValue => null() |
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integer, pointer, dimension(:) :: StrengthFunctionType => null() |
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real(kind=dp), pointer, dimension(:) :: StrengthFuncCoefficient => null() |
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logical :: isLJ |
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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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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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type(ShapeList), save :: ShapeMap |
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|
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integer :: lmax |
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|
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contains |
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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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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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integer :: j, me, nShapeTypes, nLJTypes, ntypes, current, alloc_stat |
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integer, pointer :: MatchList(:) => null() |
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|
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integer, dimension(nContactFuncs) :: ContactFuncLValue |
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integer, dimension(nContactFuncs) :: ContactFuncMValue |
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integer, dimension(nContactFuncs) :: ContactFunctionType |
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real(kind=dp), dimension(nContactFuncs) :: ContactFuncCoefficient |
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integer, dimension(nRangeFuncs) :: RangeFuncLValue |
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integer, dimension(nRangeFuncs) :: RangeFuncMValue |
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integer, dimension(nRangeFuncs) :: RangeFunctionType |
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real(kind=dp), dimension(nRangeFuncs) :: RangeFuncCoefficient |
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integer, dimension(nStrengthFuncs) :: StrengthFuncLValue |
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integer, dimension(nStrengthFuncs) :: StrengthFuncMValue |
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integer, dimension(nStrengthFuncs) :: StrengthFunctionType |
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real(kind=dp), dimension(nStrengthFuncs) :: StrengthFuncCoefficient |
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|
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status = 0 |
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! check to see if this is the first time into this routine... |
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if (.not.associated(ShapeMap%Shapes)) then |
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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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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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ntypes = getSize(atypes) |
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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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ShapeMap%currentShape = ShapeMap%currentShape + 1 |
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current = ShapeMap%currentShape |
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|
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call allocateShape(nContactFuncs, nRangeFuncs, nStrengthFuncs, & |
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ShapeMap%Shapes(current), stat=alloc_stat) |
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if (alloc_stat .ne. 0) then |
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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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|
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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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ShapeMap%Shapes(current)%ContactFuncLValue = ContactFuncLValue |
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ShapeMap%Shapes(current)%ContactFuncMValue = ContactFuncMValue |
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ShapeMap%Shapes(current)%ContactFunctionType = ContactFunctionType |
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ShapeMap%Shapes(current)%ContactFuncCoefficient = ContactFuncCoefficient |
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ShapeMap%Shapes(current)%RangeFuncLValue = RangeFuncLValue |
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ShapeMap%Shapes(current)%RangeFuncMValue = RangeFuncMValue |
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ShapeMap%Shapes(current)%RangeFunctionType = RangeFunctionType |
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ShapeMap%Shapes(current)%RangeFuncCoefficient = RangeFuncCoefficient |
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ShapeMap%Shapes(current)%StrengthFuncLValue = StrengthFuncLValue |
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ShapeMap%Shapes(current)%StrengthFuncMValue = StrengthFuncMValue |
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ShapeMap%Shapes(current)%StrengthFunctionType = StrengthFunctionType |
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ShapeMap%Shapes(current)%StrengthFuncCoefficient = StrengthFuncCoefficient |
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|
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bigL = -1 |
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bigM = -1 |
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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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endif |
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if (ShapeMap%Shapes(current)%ContactFuncMValue(j) .gt. bigM) then |
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bigM = ShapeMap%Shapes(current)%ContactFuncMValue(j) |
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endif |
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enddo |
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do j = 1, ShapeMap%Shapes(current)%nRangeFuncs |
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if (ShapeMap%Shapes(current)%RangeFuncLValue(j) .gt. bigL) then |
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bigL = ShapeMap%Shapes(current)%RangeFuncLValue(j) |
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endif |
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if (ShapeMap%Shapes(current)%RangeFuncMValue(j) .gt. bigM) then |
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bigM = ShapeMap%Shapes(current)%RangeFuncMValue(j) |
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endif |
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enddo |
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do j = 1, ShapeMap%Shapes(current)%nStrengthFuncs |
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if (ShapeMap%Shapes(current)%StrengthFuncLValue(j) .gt. bigL) then |
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bigL = ShapeMap%Shapes(current)%StrengthFuncLValue(j) |
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endif |
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if (ShapeMap%Shapes(current)%StrengthFuncMValue(j) .gt. bigM) then |
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bigM = ShapeMap%Shapes(current)%StrengthFuncMValue(j) |
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endif |
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enddo |
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|
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ShapeMap%Shapes(current)%bigL = bigL |
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ShapeMap%Shapes(current)%bigM = bigM |
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|
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end subroutine newShapeType |
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|
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subroutine allocateShape(nContactFuncs, nRangeFuncs, nStrengthFuncs, & |
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myShape, stat) |
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|
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integer, intent(in) :: nContactFuncs, nRangeFuncs, nStrengthFuncs |
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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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endif |
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allocate(myShape%contactFuncLValue(nContactFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
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if (associated(myShape%contactFuncMValue)) then |
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deallocate(myShape%contactFuncMValue) |
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endif |
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allocate(myShape%contactFuncMValue(nContactFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
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if (associated(myShape%contactFunctionType)) then |
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deallocate(myShape%contactFunctionType) |
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endif |
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allocate(myShape%contactFunctionType(nContactFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
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if (associated(myShape%contactFuncCoefficient)) then |
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deallocate(myShape%contactFuncCoefficient) |
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endif |
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allocate(myShape%contactFuncCoefficient(nContactFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
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|
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if (associated(myShape%rangeFuncLValue)) then |
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deallocate(myShape%rangeFuncLValue) |
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endif |
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allocate(myShape%rangeFuncLValue(nRangeFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
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if (associated(myShape%rangeFuncMValue)) then |
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deallocate(myShape%rangeFuncMValue) |
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endif |
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allocate(myShape%rangeFuncMValue(nRangeFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
282 |
if (associated(myShape%rangeFunctionType)) then |
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deallocate(myShape%rangeFunctionType) |
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endif |
285 |
allocate(myShape%rangeFunctionType(nRangeFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
290 |
if (associated(myShape%rangeFuncCoefficient)) then |
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deallocate(myShape%rangeFuncCoefficient) |
292 |
endif |
293 |
allocate(myShape%rangeFuncCoefficient(nRangeFuncs), stat = alloc_stat) |
294 |
if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
298 |
|
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if (associated(myShape%strengthFuncLValue)) then |
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deallocate(myShape%strengthFuncLValue) |
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endif |
302 |
allocate(myShape%strengthFuncLValue(nStrengthFuncs), stat = alloc_stat) |
303 |
if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
306 |
endif |
307 |
if (associated(myShape%strengthFuncMValue)) then |
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deallocate(myShape%strengthFuncMValue) |
309 |
endif |
310 |
allocate(myShape%strengthFuncMValue(nStrengthFuncs), stat = alloc_stat) |
311 |
if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
315 |
if (associated(myShape%strengthFunctionType)) then |
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deallocate(myShape%strengthFunctionType) |
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endif |
318 |
allocate(myShape%strengthFunctionType(nStrengthFuncs), stat = alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
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return |
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endif |
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if (associated(myShape%strengthFuncCoefficient)) then |
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deallocate(myShape%strengthFuncCoefficient) |
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endif |
326 |
allocate(myShape%strengthFuncCoefficient(nStrengthFuncs), stat=alloc_stat) |
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if (alloc_stat .ne. 0) then |
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stat = -1 |
329 |
return |
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endif |
331 |
|
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return |
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|
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end subroutine allocateShape |
335 |
|
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subroutine complete_Shape_FF(status) |
337 |
integer :: status |
338 |
integer :: i, j, l, m, lm, function_type |
339 |
real(kind=dp) :: thisDP, sigma |
340 |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
341 |
logical :: thisProperty |
342 |
|
343 |
status = 0 |
344 |
if (ShapeMap%currentShape == 0) then |
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call handleError("init_Shape_FF", "No members in ShapeMap") |
346 |
status = -1 |
347 |
return |
348 |
end if |
349 |
|
350 |
nAtypes = getSize(atypes) |
351 |
|
352 |
if (nAtypes == 0) then |
353 |
status = -1 |
354 |
return |
355 |
end if |
356 |
|
357 |
! atypes comes from c side |
358 |
do i = 1, nAtypes |
359 |
|
360 |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
361 |
call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty) |
362 |
|
363 |
if (thisProperty) then |
364 |
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
365 |
current = ShapeMap%currentShape |
366 |
|
367 |
ShapeMap%atidToShape(myATID) = current |
368 |
ShapeMap%Shapes(current)%atid = myATID |
369 |
|
370 |
ShapeMap%Shapes(current)%isLJ = .true. |
371 |
|
372 |
ShapeMap%Shapes(current)%epsilon = getEpsilon(myATID) |
373 |
ShapeMap%Shapes(current)%sigma = getSigma(myATID) |
374 |
|
375 |
endif |
376 |
|
377 |
end do |
378 |
|
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haveShapeMap = .true. |
380 |
|
381 |
! do i = 1, ShapeMap%n_shapes |
382 |
! write(*,*) 'i = ', i, ' isLJ = ', ShapeMap%Shapes(i)%isLJ |
383 |
! end do |
384 |
|
385 |
end subroutine complete_Shape_FF |
386 |
|
387 |
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
388 |
pot, A, f, t, do_pot) |
389 |
|
390 |
INTEGER, PARAMETER:: LMAX = 64 |
391 |
INTEGER, PARAMETER:: MMAX = 64 |
392 |
|
393 |
integer, intent(in) :: atom1, atom2 |
394 |
real (kind=dp), intent(inout) :: rij, r2 |
395 |
real (kind=dp), dimension(3), intent(in) :: d |
396 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
397 |
real (kind=dp) :: pot, vpair, sw, dswdr |
398 |
real (kind=dp), dimension(9,nLocal) :: A |
399 |
real (kind=dp), dimension(3,nLocal) :: f |
400 |
real (kind=dp), dimension(3,nLocal) :: t |
401 |
logical, intent(in) :: do_pot |
402 |
|
403 |
real (kind=dp) :: r3, r5, rt2, rt3, rt5, rt6, rt11, rt12, rt126 |
404 |
integer :: atid1, atid2, st1, st2 |
405 |
integer :: l, m, lm, id1, id2, localError, function_type |
406 |
real (kind=dp) :: sigma_i, s_i, eps_i, sigma_j, s_j, eps_j |
407 |
real (kind=dp) :: coeff |
408 |
real (kind=dp) :: pot_temp |
409 |
|
410 |
real (kind=dp) :: dsigmaidx, dsigmaidy, dsigmaidz |
411 |
real (kind=dp) :: dsigmaidux, dsigmaiduy, dsigmaiduz |
412 |
real (kind=dp) :: dsigmajdx, dsigmajdy, dsigmajdz |
413 |
real (kind=dp) :: dsigmajdux, dsigmajduy, dsigmajduz |
414 |
|
415 |
real (kind=dp) :: dsidx, dsidy, dsidz |
416 |
real (kind=dp) :: dsidux, dsiduy, dsiduz |
417 |
real (kind=dp) :: dsjdx, dsjdy, dsjdz |
418 |
real (kind=dp) :: dsjdux, dsjduy, dsjduz |
419 |
|
420 |
real (kind=dp) :: depsidx, depsidy, depsidz |
421 |
real (kind=dp) :: depsidux, depsiduy, depsiduz |
422 |
real (kind=dp) :: depsjdx, depsjdy, depsjdz |
423 |
real (kind=dp) :: depsjdux, depsjduy, depsjduz |
424 |
|
425 |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
426 |
|
427 |
real (kind=dp) :: sti2, stj2 |
428 |
|
429 |
real (kind=dp) :: proji, proji3, projj, projj3 |
430 |
real (kind=dp) :: cti, ctj, cpi, cpj, spi, spj |
431 |
real (kind=dp) :: Phunc, sigma, s, eps, rtdenom, rt |
432 |
|
433 |
real (kind=dp) :: dctidx, dctidy, dctidz |
434 |
real (kind=dp) :: dctidux, dctiduy, dctiduz |
435 |
real (kind=dp) :: dctjdx, dctjdy, dctjdz |
436 |
real (kind=dp) :: dctjdux, dctjduy, dctjduz |
437 |
|
438 |
real (kind=dp) :: dcpidx, dcpidy, dcpidz |
439 |
real (kind=dp) :: dcpidux, dcpiduy, dcpiduz |
440 |
real (kind=dp) :: dcpjdx, dcpjdy, dcpjdz |
441 |
real (kind=dp) :: dcpjdux, dcpjduy, dcpjduz |
442 |
|
443 |
real (kind=dp) :: dspidx, dspidy, dspidz |
444 |
real (kind=dp) :: dspidux, dspiduy, dspiduz |
445 |
real (kind=dp) :: dspjdx, dspjdy, dspjdz |
446 |
real (kind=dp) :: dspjdux, dspjduy, dspjduz |
447 |
|
448 |
real (kind=dp) :: dPhuncdX, dPhuncdY, dPhuncdZ |
449 |
real (kind=dp) :: dPhuncdUx, dPhuncdUy, dPhuncdUz |
450 |
|
451 |
real (kind=dp) :: dsigmadxi, dsigmadyi, dsigmadzi |
452 |
real (kind=dp) :: dsigmaduxi, dsigmaduyi, dsigmaduzi |
453 |
real (kind=dp) :: dsigmadxj, dsigmadyj, dsigmadzj |
454 |
real (kind=dp) :: dsigmaduxj, dsigmaduyj, dsigmaduzj |
455 |
|
456 |
real (kind=dp) :: dsdxi, dsdyi, dsdzi |
457 |
real (kind=dp) :: dsduxi, dsduyi, dsduzi |
458 |
real (kind=dp) :: dsdxj, dsdyj, dsdzj |
459 |
real (kind=dp) :: dsduxj, dsduyj, dsduzj |
460 |
|
461 |
real (kind=dp) :: depsdxi, depsdyi, depsdzi |
462 |
real (kind=dp) :: depsduxi, depsduyi, depsduzi |
463 |
real (kind=dp) :: depsdxj, depsdyj, depsdzj |
464 |
real (kind=dp) :: depsduxj, depsduyj, depsduzj |
465 |
|
466 |
real (kind=dp) :: drtdxi, drtdyi, drtdzi |
467 |
real (kind=dp) :: drtduxi, drtduyi, drtduzi |
468 |
real (kind=dp) :: drtdxj, drtdyj, drtdzj |
469 |
real (kind=dp) :: drtduxj, drtduyj, drtduzj |
470 |
|
471 |
real (kind=dp) :: drdxi, drdyi, drdzi |
472 |
real (kind=dp) :: drduxi, drduyi, drduzi |
473 |
real (kind=dp) :: drdxj, drdyj, drdzj |
474 |
real (kind=dp) :: drduxj, drduyj, drduzj |
475 |
|
476 |
real (kind=dp) :: dvdxi, dvdyi, dvdzi |
477 |
real (kind=dp) :: dvduxi, dvduyi, dvduzi |
478 |
real (kind=dp) :: dvdxj, dvdyj, dvdzj |
479 |
real (kind=dp) :: dvduxj, dvduyj, dvduzj |
480 |
|
481 |
real (kind=dp) :: fxi, fyi, fzi, fxj, fyj, fzj |
482 |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
483 |
real (kind=dp) :: fxii, fyii, fzii, fxij, fyij, fzij |
484 |
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
485 |
real (kind=dp) :: fxradial, fyradial, fzradial |
486 |
|
487 |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
488 |
|
489 |
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
490 |
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
491 |
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
492 |
real (kind=dp) :: tm_j(0:MMAX), dtm_j(0:MMAX), um_j(0:MMAX), dum_j(0:MMAX) |
493 |
|
494 |
if (.not.haveShapeMap) then |
495 |
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
496 |
return |
497 |
endif |
498 |
|
499 |
!! We assume that the rotation matrices have already been calculated |
500 |
!! and placed in the A array. |
501 |
r3 = r2*rij |
502 |
r5 = r3*r2 |
503 |
|
504 |
drdxi = -d(1) / rij |
505 |
drdyi = -d(2) / rij |
506 |
drdzi = -d(3) / rij |
507 |
drduxi = 0.0d0 |
508 |
drduyi = 0.0d0 |
509 |
drduzi = 0.0d0 |
510 |
|
511 |
drdxj = d(1) / rij |
512 |
drdyj = d(2) / rij |
513 |
drdzj = d(3) / rij |
514 |
drduxj = 0.0d0 |
515 |
drduyj = 0.0d0 |
516 |
drduzj = 0.0d0 |
517 |
|
518 |
! find the atom type id (atid) for each atom: |
519 |
#ifdef IS_MPI |
520 |
atid1 = atid_Row(atom1) |
521 |
atid2 = atid_Col(atom2) |
522 |
#else |
523 |
atid1 = atid(atom1) |
524 |
atid2 = atid(atom2) |
525 |
#endif |
526 |
|
527 |
! use the atid to find the shape type (st) for each atom: |
528 |
st1 = ShapeMap%atidToShape(atid1) |
529 |
st2 = ShapeMap%atidToShape(atid2) |
530 |
|
531 |
! write(*,*) atom1, atom2, atid1, atid2, st1, st2, ShapeMap%Shapes(st1)%isLJ, ShapeMap%Shapes(st2)%isLJ |
532 |
|
533 |
if (ShapeMap%Shapes(st1)%isLJ) then |
534 |
|
535 |
sigma_i = ShapeMap%Shapes(st1)%sigma |
536 |
s_i = ShapeMap%Shapes(st1)%sigma |
537 |
eps_i = ShapeMap%Shapes(st1)%epsilon |
538 |
dsigmaidx = 0.0d0 |
539 |
dsigmaidy = 0.0d0 |
540 |
dsigmaidz = 0.0d0 |
541 |
dsigmaidux = 0.0d0 |
542 |
dsigmaiduy = 0.0d0 |
543 |
dsigmaiduz = 0.0d0 |
544 |
dsidx = 0.0d0 |
545 |
dsidy = 0.0d0 |
546 |
dsidz = 0.0d0 |
547 |
dsidux = 0.0d0 |
548 |
dsiduy = 0.0d0 |
549 |
dsiduz = 0.0d0 |
550 |
depsidx = 0.0d0 |
551 |
depsidy = 0.0d0 |
552 |
depsidz = 0.0d0 |
553 |
depsidux = 0.0d0 |
554 |
depsiduy = 0.0d0 |
555 |
depsiduz = 0.0d0 |
556 |
else |
557 |
|
558 |
#ifdef IS_MPI |
559 |
! rotate the inter-particle separation into the two different |
560 |
! body-fixed coordinate systems: |
561 |
|
562 |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
563 |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
564 |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
565 |
|
566 |
#else |
567 |
! rotate the inter-particle separation into the two different |
568 |
! body-fixed coordinate systems: |
569 |
|
570 |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
571 |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
572 |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
573 |
|
574 |
#endif |
575 |
xihat = xi / rij |
576 |
yihat = yi / rij |
577 |
zihat = zi / rij |
578 |
xi2 = xi*xi |
579 |
yi2 = yi*yi |
580 |
zi2 = zi*zi |
581 |
cti = zi / rij |
582 |
|
583 |
if (cti .gt. 1.0_dp) cti = 1.0_dp |
584 |
if (cti .lt. -1.0_dp) cti = -1.0_dp |
585 |
|
586 |
dctidx = - zi * xi / r3 |
587 |
dctidy = - zi * yi / r3 |
588 |
dctidz = 1.0d0 / rij - zi2 / r3 |
589 |
dctidux = yi / rij ! - (zi * xi2) / r3 |
590 |
dctiduy = -xi / rij !- (zi * yi2) / r3 |
591 |
dctiduz = 0.0d0 !zi / rij - (zi2 * zi) / r3 |
592 |
|
593 |
! this is an attempt to try to truncate the singularity when |
594 |
! sin(theta) is near 0.0: |
595 |
|
596 |
sti2 = 1.0_dp - cti*cti |
597 |
if (dabs(sti2) .lt. 1.0d-12) then |
598 |
proji = sqrt(rij * 1.0d-12) |
599 |
dcpidx = 1.0d0 / proji |
600 |
dcpidy = 0.0d0 |
601 |
dcpidux = xi / proji |
602 |
dcpiduy = 0.0d0 |
603 |
dspidx = 0.0d0 |
604 |
dspidy = 1.0d0 / proji |
605 |
dspidux = 0.0d0 |
606 |
dspiduy = yi / proji |
607 |
else |
608 |
proji = sqrt(xi2 + yi2) |
609 |
proji3 = proji*proji*proji |
610 |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
611 |
dcpidy = - xi * yi / proji3 |
612 |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
613 |
dcpiduy = - (xi * yi2) / proji3 |
614 |
dspidx = - xi * yi / proji3 |
615 |
dspidy = 1.0d0 / proji - yi2 / proji3 |
616 |
dspidux = - (yi * xi2) / proji3 |
617 |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
618 |
endif |
619 |
|
620 |
cpi = xi / proji |
621 |
dcpidz = 0.0d0 |
622 |
dcpiduz = 0.0d0 |
623 |
|
624 |
spi = yi / proji |
625 |
dspidz = 0.0d0 |
626 |
dspiduz = 0.0d0 |
627 |
|
628 |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
629 |
ShapeMap%Shapes(st1)%bigL, LMAX, & |
630 |
plm_i, dlm_i) |
631 |
|
632 |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
633 |
CHEBYSHEV_TN, tm_i, dtm_i) |
634 |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
635 |
CHEBYSHEV_UN, um_i, dum_i) |
636 |
|
637 |
sigma_i = 0.0d0 |
638 |
s_i = 0.0d0 |
639 |
eps_i = 0.0d0 |
640 |
dsigmaidx = 0.0d0 |
641 |
dsigmaidy = 0.0d0 |
642 |
dsigmaidz = 0.0d0 |
643 |
dsigmaidux = 0.0d0 |
644 |
dsigmaiduy = 0.0d0 |
645 |
dsigmaiduz = 0.0d0 |
646 |
dsidx = 0.0d0 |
647 |
dsidy = 0.0d0 |
648 |
dsidz = 0.0d0 |
649 |
dsidux = 0.0d0 |
650 |
dsiduy = 0.0d0 |
651 |
dsiduz = 0.0d0 |
652 |
depsidx = 0.0d0 |
653 |
depsidy = 0.0d0 |
654 |
depsidz = 0.0d0 |
655 |
depsidux = 0.0d0 |
656 |
depsiduy = 0.0d0 |
657 |
depsiduz = 0.0d0 |
658 |
|
659 |
do lm = 1, ShapeMap%Shapes(st1)%nContactFuncs |
660 |
l = ShapeMap%Shapes(st1)%ContactFuncLValue(lm) |
661 |
m = ShapeMap%Shapes(st1)%ContactFuncMValue(lm) |
662 |
coeff = ShapeMap%Shapes(st1)%ContactFuncCoefficient(lm) |
663 |
function_type = ShapeMap%Shapes(st1)%ContactFunctionType(lm) |
664 |
|
665 |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
666 |
Phunc = coeff * tm_i(m) |
667 |
dPhuncdX = coeff * dtm_i(m) * dcpidx |
668 |
dPhuncdY = coeff * dtm_i(m) * dcpidy |
669 |
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
670 |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
671 |
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
672 |
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
673 |
else |
674 |
Phunc = coeff * spi * um_i(m-1) |
675 |
dPhuncdX = coeff * (spi * dum_i(m-1) * dcpidx + dspidx *um_i(m-1)) |
676 |
dPhuncdY = coeff * (spi * dum_i(m-1) * dcpidy + dspidy *um_i(m-1)) |
677 |
dPhuncdZ = coeff * (spi * dum_i(m-1) * dcpidz + dspidz *um_i(m-1)) |
678 |
dPhuncdUx = coeff*(spi * dum_i(m-1)*dcpidux + dspidux *um_i(m-1)) |
679 |
dPhuncdUy = coeff*(spi * dum_i(m-1)*dcpiduy + dspiduy *um_i(m-1)) |
680 |
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
681 |
endif |
682 |
|
683 |
sigma_i = sigma_i + plm_i(m,l)*Phunc |
684 |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux |
685 |
!!$ write(*,*) 'Phunc = ', Phunc |
686 |
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
687 |
Phunc * dlm_i(m,l) * dctidx |
688 |
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
689 |
Phunc * dlm_i(m,l) * dctidy |
690 |
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
691 |
Phunc * dlm_i(m,l) * dctidz |
692 |
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
693 |
Phunc * dlm_i(m,l) * dctidux |
694 |
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
695 |
Phunc * dlm_i(m,l) * dctiduy |
696 |
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
697 |
Phunc * dlm_i(m,l) * dctiduz |
698 |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux, '; dPhuncdUx = ', dPhuncdUx, & |
699 |
!!$ '; dctidux = ', dctidux, '; plm_i(m,l) = ', plm_i(m,l), & |
700 |
!!$ '; dlm_i(m,l) = ', dlm_i(m,l), '; m = ', m, '; l = ', l |
701 |
end do |
702 |
|
703 |
do lm = 1, ShapeMap%Shapes(st1)%nRangeFuncs |
704 |
l = ShapeMap%Shapes(st1)%RangeFuncLValue(lm) |
705 |
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
706 |
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
707 |
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
708 |
|
709 |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
710 |
Phunc = coeff * tm_i(m) |
711 |
dPhuncdX = coeff * dtm_i(m) * dcpidx |
712 |
dPhuncdY = coeff * dtm_i(m) * dcpidy |
713 |
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
714 |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
715 |
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
716 |
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
717 |
else |
718 |
Phunc = coeff * spi * um_i(m-1) |
719 |
dPhuncdX = coeff * (spi * dum_i(m-1) * dcpidx + dspidx *um_i(m-1)) |
720 |
dPhuncdY = coeff * (spi * dum_i(m-1) * dcpidy + dspidy *um_i(m-1)) |
721 |
dPhuncdZ = coeff * (spi * dum_i(m-1) * dcpidz + dspidz *um_i(m-1)) |
722 |
dPhuncdUx = coeff*(spi * dum_i(m-1)*dcpidux + dspidux *um_i(m-1)) |
723 |
dPhuncdUy = coeff*(spi * dum_i(m-1)*dcpiduy + dspiduy *um_i(m-1)) |
724 |
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
725 |
endif |
726 |
|
727 |
s_i = s_i + plm_i(m,l)*Phunc |
728 |
|
729 |
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
730 |
Phunc * dlm_i(m,l) * dctidx |
731 |
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
732 |
Phunc * dlm_i(m,l) * dctidy |
733 |
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
734 |
Phunc * dlm_i(m,l) * dctidz |
735 |
|
736 |
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
737 |
Phunc * dlm_i(m,l) * dctidux |
738 |
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
739 |
Phunc * dlm_i(m,l) * dctiduy |
740 |
dsiduz = dsiduz + plm_i(m,l)* dPhuncdUz + & |
741 |
Phunc * dlm_i(m,l) * dctiduz |
742 |
|
743 |
end do |
744 |
|
745 |
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
746 |
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
747 |
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
748 |
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
749 |
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
750 |
|
751 |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
752 |
Phunc = coeff * tm_i(m) |
753 |
dPhuncdX = coeff * dtm_i(m) * dcpidx |
754 |
dPhuncdY = coeff * dtm_i(m) * dcpidy |
755 |
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
756 |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
757 |
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
758 |
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
759 |
else |
760 |
Phunc = coeff * spi * um_i(m-1) |
761 |
dPhuncdX = coeff * (spi * dum_i(m-1) * dcpidx + dspidx *um_i(m-1)) |
762 |
dPhuncdY = coeff * (spi * dum_i(m-1) * dcpidy + dspidy *um_i(m-1)) |
763 |
dPhuncdZ = coeff * (spi * dum_i(m-1) * dcpidz + dspidz *um_i(m-1)) |
764 |
dPhuncdUx = coeff*(spi * dum_i(m-1)*dcpidux + dspidux *um_i(m-1)) |
765 |
dPhuncdUy = coeff*(spi * dum_i(m-1)*dcpiduy + dspiduy *um_i(m-1)) |
766 |
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
767 |
endif |
768 |
|
769 |
eps_i = eps_i + plm_i(m,l)*Phunc |
770 |
|
771 |
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
772 |
Phunc * dlm_i(m,l) * dctidx |
773 |
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
774 |
Phunc * dlm_i(m,l) * dctidy |
775 |
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
776 |
Phunc * dlm_i(m,l) * dctidz |
777 |
|
778 |
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
779 |
Phunc * dlm_i(m,l) * dctidux |
780 |
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
781 |
Phunc * dlm_i(m,l) * dctiduy |
782 |
depsiduz = depsiduz + plm_i(m,l)* dPhuncdUz + & |
783 |
Phunc * dlm_i(m,l) * dctiduz |
784 |
|
785 |
end do |
786 |
|
787 |
endif |
788 |
|
789 |
! now do j: |
790 |
|
791 |
if (ShapeMap%Shapes(st2)%isLJ) then |
792 |
sigma_j = ShapeMap%Shapes(st2)%sigma |
793 |
s_j = ShapeMap%Shapes(st2)%sigma |
794 |
eps_j = ShapeMap%Shapes(st2)%epsilon |
795 |
dsigmajdx = 0.0d0 |
796 |
dsigmajdy = 0.0d0 |
797 |
dsigmajdz = 0.0d0 |
798 |
dsigmajdux = 0.0d0 |
799 |
dsigmajduy = 0.0d0 |
800 |
dsigmajduz = 0.0d0 |
801 |
dsjdx = 0.0d0 |
802 |
dsjdy = 0.0d0 |
803 |
dsjdz = 0.0d0 |
804 |
dsjdux = 0.0d0 |
805 |
dsjduy = 0.0d0 |
806 |
dsjduz = 0.0d0 |
807 |
depsjdx = 0.0d0 |
808 |
depsjdy = 0.0d0 |
809 |
depsjdz = 0.0d0 |
810 |
depsjdux = 0.0d0 |
811 |
depsjduy = 0.0d0 |
812 |
depsjduz = 0.0d0 |
813 |
else |
814 |
|
815 |
#ifdef IS_MPI |
816 |
! rotate the inter-particle separation into the two different |
817 |
! body-fixed coordinate systems: |
818 |
! negative sign because this is the vector from j to i: |
819 |
|
820 |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
821 |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
822 |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
823 |
#else |
824 |
! rotate the inter-particle separation into the two different |
825 |
! body-fixed coordinate systems: |
826 |
! negative sign because this is the vector from j to i: |
827 |
|
828 |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
829 |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
830 |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
831 |
#endif |
832 |
|
833 |
xjhat = xj / rij |
834 |
yjhat = yj / rij |
835 |
zjhat = zj / rij |
836 |
xj2 = xj*xj |
837 |
yj2 = yj*yj |
838 |
zj2 = zj*zj |
839 |
ctj = zj / rij |
840 |
|
841 |
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
842 |
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
843 |
|
844 |
dctjdx = - zj * xj / r3 |
845 |
dctjdy = - zj * yj / r3 |
846 |
dctjdz = 1.0d0 / rij - zj2 / r3 |
847 |
dctjdux = yj / rij !- (zi * xj2) / r3 |
848 |
dctjduy = -xj / rij !- (zj * yj2) / r3 |
849 |
dctjduz = 0.0d0 !zj / rij - (zj2 * zj) / r3 |
850 |
|
851 |
! this is an attempt to try to truncate the singularity when |
852 |
! sin(theta) is near 0.0: |
853 |
|
854 |
stj2 = 1.0_dp - ctj*ctj |
855 |
if (dabs(stj2) .lt. 1.0d-12) then |
856 |
projj = sqrt(rij * 1.0d-12) |
857 |
dcpjdx = 1.0d0 / projj |
858 |
dcpjdy = 0.0d0 |
859 |
dcpjdux = xj / projj |
860 |
dcpjduy = 0.0d0 |
861 |
dspjdx = 0.0d0 |
862 |
dspjdy = 1.0d0 / projj |
863 |
dspjdux = 0.0d0 |
864 |
dspjduy = yj / projj |
865 |
else |
866 |
projj = sqrt(xj2 + yj2) |
867 |
projj3 = projj*projj*projj |
868 |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
869 |
dcpjdy = - xj * yj / projj3 |
870 |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
871 |
dcpjduy = - (xj * yj2) / projj3 |
872 |
dspjdx = - xj * yj / projj3 |
873 |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
874 |
dspjdux = - (yj * xj2) / projj3 |
875 |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
876 |
endif |
877 |
|
878 |
cpj = xj / projj |
879 |
dcpjdz = 0.0d0 |
880 |
dcpjduz = 0.0d0 |
881 |
|
882 |
spj = yj / projj |
883 |
dspjdz = 0.0d0 |
884 |
dspjduz = 0.0d0 |
885 |
|
886 |
|
887 |
! write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
888 |
! write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
889 |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
890 |
ShapeMap%Shapes(st2)%bigL, LMAX, & |
891 |
plm_j, dlm_j) |
892 |
|
893 |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
894 |
CHEBYSHEV_TN, tm_j, dtm_j) |
895 |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
896 |
CHEBYSHEV_UN, um_j, dum_j) |
897 |
|
898 |
sigma_j = 0.0d0 |
899 |
s_j = 0.0d0 |
900 |
eps_j = 0.0d0 |
901 |
dsigmajdx = 0.0d0 |
902 |
dsigmajdy = 0.0d0 |
903 |
dsigmajdz = 0.0d0 |
904 |
dsigmajdux = 0.0d0 |
905 |
dsigmajduy = 0.0d0 |
906 |
dsigmajduz = 0.0d0 |
907 |
dsjdx = 0.0d0 |
908 |
dsjdy = 0.0d0 |
909 |
dsjdz = 0.0d0 |
910 |
dsjdux = 0.0d0 |
911 |
dsjduy = 0.0d0 |
912 |
dsjduz = 0.0d0 |
913 |
depsjdx = 0.0d0 |
914 |
depsjdy = 0.0d0 |
915 |
depsjdz = 0.0d0 |
916 |
depsjdux = 0.0d0 |
917 |
depsjduy = 0.0d0 |
918 |
depsjduz = 0.0d0 |
919 |
|
920 |
do lm = 1, ShapeMap%Shapes(st2)%nContactFuncs |
921 |
l = ShapeMap%Shapes(st2)%ContactFuncLValue(lm) |
922 |
m = ShapeMap%Shapes(st2)%ContactFuncMValue(lm) |
923 |
coeff = ShapeMap%Shapes(st2)%ContactFuncCoefficient(lm) |
924 |
function_type = ShapeMap%Shapes(st2)%ContactFunctionType(lm) |
925 |
|
926 |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
927 |
Phunc = coeff * tm_j(m) |
928 |
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
929 |
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
930 |
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
931 |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
932 |
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
933 |
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
934 |
else |
935 |
Phunc = coeff * spj * um_j(m-1) |
936 |
dPhuncdX = coeff * (spj * dum_j(m-1) * dcpjdx + dspjdx *um_j(m-1)) |
937 |
dPhuncdY = coeff * (spj * dum_j(m-1) * dcpjdy + dspjdy *um_j(m-1)) |
938 |
dPhuncdZ = coeff * (spj * dum_j(m-1) * dcpjdz + dspjdz *um_j(m-1)) |
939 |
dPhuncdUx = coeff*(spj * dum_j(m-1)*dcpjdux + dspjdux *um_j(m-1)) |
940 |
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
941 |
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
942 |
endif |
943 |
|
944 |
sigma_j = sigma_j + plm_j(m,l)*Phunc |
945 |
|
946 |
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
947 |
Phunc * dlm_j(m,l) * dctjdx |
948 |
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
949 |
Phunc * dlm_j(m,l) * dctjdy |
950 |
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
951 |
Phunc * dlm_j(m,l) * dctjdz |
952 |
|
953 |
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
954 |
Phunc * dlm_j(m,l) * dctjdux |
955 |
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
956 |
Phunc * dlm_j(m,l) * dctjduy |
957 |
dsigmajduz = dsigmajduz + plm_j(m,l)* dPhuncdUz + & |
958 |
Phunc * dlm_j(m,l) * dctjduz |
959 |
|
960 |
end do |
961 |
|
962 |
do lm = 1, ShapeMap%Shapes(st2)%nRangeFuncs |
963 |
l = ShapeMap%Shapes(st2)%RangeFuncLValue(lm) |
964 |
m = ShapeMap%Shapes(st2)%RangeFuncMValue(lm) |
965 |
coeff = ShapeMap%Shapes(st2)%RangeFuncCoefficient(lm) |
966 |
function_type = ShapeMap%Shapes(st2)%RangeFunctionType(lm) |
967 |
|
968 |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
969 |
Phunc = coeff * tm_j(m) |
970 |
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
971 |
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
972 |
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
973 |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
974 |
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
975 |
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
976 |
else |
977 |
Phunc = coeff * spj * um_j(m-1) |
978 |
dPhuncdX = coeff * (spj * dum_j(m-1) * dcpjdx + dspjdx *um_j(m-1)) |
979 |
dPhuncdY = coeff * (spj * dum_j(m-1) * dcpjdy + dspjdy *um_j(m-1)) |
980 |
dPhuncdZ = coeff * (spj * dum_j(m-1) * dcpjdz + dspjdz *um_j(m-1)) |
981 |
dPhuncdUx = coeff*(spj * dum_j(m-1)*dcpjdux + dspjdux *um_j(m-1)) |
982 |
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
983 |
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
984 |
endif |
985 |
|
986 |
s_j = s_j + plm_j(m,l)*Phunc |
987 |
|
988 |
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
989 |
Phunc * dlm_j(m,l) * dctjdx |
990 |
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
991 |
Phunc * dlm_j(m,l) * dctjdy |
992 |
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
993 |
Phunc * dlm_j(m,l) * dctjdz |
994 |
|
995 |
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
996 |
Phunc * dlm_j(m,l) * dctjdux |
997 |
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
998 |
Phunc * dlm_j(m,l) * dctjduy |
999 |
dsjduz = dsjduz + plm_j(m,l)* dPhuncdUz + & |
1000 |
Phunc * dlm_j(m,l) * dctjduz |
1001 |
|
1002 |
end do |
1003 |
|
1004 |
do lm = 1, ShapeMap%Shapes(st2)%nStrengthFuncs |
1005 |
l = ShapeMap%Shapes(st2)%StrengthFuncLValue(lm) |
1006 |
m = ShapeMap%Shapes(st2)%StrengthFuncMValue(lm) |
1007 |
coeff = ShapeMap%Shapes(st2)%StrengthFuncCoefficient(lm) |
1008 |
function_type = ShapeMap%Shapes(st2)%StrengthFunctionType(lm) |
1009 |
|
1010 |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
1011 |
Phunc = coeff * tm_j(m) |
1012 |
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
1013 |
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
1014 |
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
1015 |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
1016 |
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
1017 |
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
1018 |
else |
1019 |
Phunc = coeff * spj * um_j(m-1) |
1020 |
dPhuncdX = coeff * (spj * dum_j(m-1) * dcpjdx + dspjdx *um_j(m-1)) |
1021 |
dPhuncdY = coeff * (spj * dum_j(m-1) * dcpjdy + dspjdy *um_j(m-1)) |
1022 |
dPhuncdZ = coeff * (spj * dum_j(m-1) * dcpjdz + dspjdz *um_j(m-1)) |
1023 |
dPhuncdUx = coeff*(spj * dum_j(m-1)*dcpjdux + dspjdux *um_j(m-1)) |
1024 |
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
1025 |
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
1026 |
endif |
1027 |
|
1028 |
! write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
1029 |
|
1030 |
eps_j = eps_j + plm_j(m,l)*Phunc |
1031 |
|
1032 |
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
1033 |
Phunc * dlm_j(m,l) * dctjdx |
1034 |
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
1035 |
Phunc * dlm_j(m,l) * dctjdy |
1036 |
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
1037 |
Phunc * dlm_j(m,l) * dctjdz |
1038 |
|
1039 |
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
1040 |
Phunc * dlm_j(m,l) * dctjdux |
1041 |
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
1042 |
Phunc * dlm_j(m,l) * dctjduy |
1043 |
depsjduz = depsjduz + plm_j(m,l)* dPhuncdUz + & |
1044 |
Phunc * dlm_j(m,l) * dctjduz |
1045 |
|
1046 |
end do |
1047 |
|
1048 |
endif |
1049 |
|
1050 |
! phew, now let's assemble the potential energy: |
1051 |
|
1052 |
sigma = 0.5*(sigma_i + sigma_j) |
1053 |
! write(*,*) sigma_i, ' = sigma_i; ', sigma_j, ' = sigma_j' |
1054 |
dsigmadxi = 0.5*dsigmaidx |
1055 |
dsigmadyi = 0.5*dsigmaidy |
1056 |
dsigmadzi = 0.5*dsigmaidz |
1057 |
dsigmaduxi = 0.5*dsigmaidux |
1058 |
dsigmaduyi = 0.5*dsigmaiduy |
1059 |
dsigmaduzi = 0.5*dsigmaiduz |
1060 |
|
1061 |
dsigmadxj = 0.5*dsigmajdx |
1062 |
dsigmadyj = 0.5*dsigmajdy |
1063 |
dsigmadzj = 0.5*dsigmajdz |
1064 |
dsigmaduxj = 0.5*dsigmajdux |
1065 |
dsigmaduyj = 0.5*dsigmajduy |
1066 |
dsigmaduzj = 0.5*dsigmajduz |
1067 |
|
1068 |
s = 0.5*(s_i + s_j) |
1069 |
|
1070 |
dsdxi = 0.5*dsidx |
1071 |
dsdyi = 0.5*dsidy |
1072 |
dsdzi = 0.5*dsidz |
1073 |
dsduxi = 0.5*dsidux |
1074 |
dsduyi = 0.5*dsiduy |
1075 |
dsduzi = 0.5*dsiduz |
1076 |
|
1077 |
dsdxj = 0.5*dsjdx |
1078 |
dsdyj = 0.5*dsjdy |
1079 |
dsdzj = 0.5*dsjdz |
1080 |
dsduxj = 0.5*dsjdux |
1081 |
dsduyj = 0.5*dsjduy |
1082 |
dsduzj = 0.5*dsjduz |
1083 |
|
1084 |
eps = sqrt(eps_i * eps_j) |
1085 |
!!$ write(*,*) 'dsidu = ', dsidux, dsiduy, dsiduz |
1086 |
!!$ write(*,*) 'dsigidu = ', dsigmaidux, dsigmaiduy, dsigmaiduz |
1087 |
!!$ write(*,*) sigma_j, ' is sigma j; ', s_j, ' is s j; ', eps_j, ' is eps j' |
1088 |
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
1089 |
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
1090 |
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
1091 |
depsduxi = eps_j * depsidux / (2.0d0 * eps) |
1092 |
depsduyi = eps_j * depsiduy / (2.0d0 * eps) |
1093 |
depsduzi = eps_j * depsiduz / (2.0d0 * eps) |
1094 |
|
1095 |
depsdxj = eps_i * depsjdx / (2.0d0 * eps) |
1096 |
depsdyj = eps_i * depsjdy / (2.0d0 * eps) |
1097 |
depsdzj = eps_i * depsjdz / (2.0d0 * eps) |
1098 |
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
1099 |
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
1100 |
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
1101 |
|
1102 |
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
1103 |
|
1104 |
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
1105 |
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
1106 |
!!$ |
1107 |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
1108 |
|
1109 |
rtdenom = rij-sigma+s |
1110 |
rt = s / rtdenom |
1111 |
|
1112 |
drtdxi = (dsdxi - rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
1113 |
drtdyi = (dsdyi - rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
1114 |
drtdzi = (dsdzi - rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
1115 |
drtduxi = (dsduxi - rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
1116 |
drtduyi = (dsduyi - rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
1117 |
drtduzi = (dsduzi - rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
1118 |
drtdxj = (dsdxj - rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
1119 |
drtdyj = (dsdyj - rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
1120 |
drtdzj = (dsdzj - rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
1121 |
drtduxj = (dsduxj - rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
1122 |
drtduyj = (dsduyj - rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
1123 |
drtduzj = (dsduzj - rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
1124 |
|
1125 |
!!$ write(*,*) 'drtd_i = ', drtdxi, drtdyi, drtdzi |
1126 |
!!$ write(*,*) 'drtdu_j = ', drtduxj, drtduyj, drtduzj |
1127 |
|
1128 |
rt2 = rt*rt |
1129 |
rt3 = rt2*rt |
1130 |
rt5 = rt2*rt3 |
1131 |
rt6 = rt3*rt3 |
1132 |
rt11 = rt5*rt6 |
1133 |
rt12 = rt6*rt6 |
1134 |
rt126 = rt12 - rt6 |
1135 |
|
1136 |
pot_temp = 4.0d0 * eps * rt126 |
1137 |
|
1138 |
vpair = vpair + pot_temp |
1139 |
if (do_pot) then |
1140 |
#ifdef IS_MPI |
1141 |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
1142 |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
1143 |
#else |
1144 |
pot = pot + pot_temp*sw |
1145 |
#endif |
1146 |
endif |
1147 |
|
1148 |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
1149 |
|
1150 |
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
1151 |
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
1152 |
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
1153 |
dvduxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxi + 4.0d0*depsduxi*rt126 |
1154 |
dvduyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyi + 4.0d0*depsduyi*rt126 |
1155 |
dvduzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzi + 4.0d0*depsduzi*rt126 |
1156 |
|
1157 |
dvdxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxj + 4.0d0*depsdxj*rt126 |
1158 |
dvdyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyj + 4.0d0*depsdyj*rt126 |
1159 |
dvdzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzj + 4.0d0*depsdzj*rt126 |
1160 |
dvduxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxj + 4.0d0*depsduxj*rt126 |
1161 |
dvduyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyj + 4.0d0*depsduyj*rt126 |
1162 |
dvduzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzj + 4.0d0*depsduzj*rt126 |
1163 |
!!$ write(*,*) 'drtduxi = ', drtduxi, ' depsduxi = ', depsduxi |
1164 |
! do the torques first since they are easy: |
1165 |
! remember that these are still in the body fixed axes |
1166 |
|
1167 |
txi = 0.0d0 |
1168 |
tyi = 0.0d0 |
1169 |
tzi = 0.0d0 |
1170 |
|
1171 |
txj = 0.0d0 |
1172 |
tyj = 0.0d0 |
1173 |
tzj = 0.0d0 |
1174 |
|
1175 |
txi = (dvduyi - dvduzi) * sw |
1176 |
tyi = (dvduzi - dvduxi) * sw |
1177 |
tzi = (dvduxi - dvduyi) * sw |
1178 |
|
1179 |
txj = (dvduyj - dvduzj) * sw |
1180 |
tyj = (dvduzj - dvduxj) * sw |
1181 |
tzj = (dvduxj - dvduyj) * sw |
1182 |
|
1183 |
!!$ txi = dvduxi * sw |
1184 |
!!$ tyi = dvduyi * sw |
1185 |
!!$ tzi = dvduzi * sw |
1186 |
!!$ |
1187 |
!!$ txj = dvduxj * sw |
1188 |
!!$ tyj = dvduyj * sw |
1189 |
!!$ tzj = dvduzj * sw |
1190 |
|
1191 |
write(*,*) 't1 = ', txi, tyi, tzi |
1192 |
write(*,*) 't2 = ', txj, tyj, tzj |
1193 |
|
1194 |
! go back to lab frame using transpose of rotation matrix: |
1195 |
|
1196 |
#ifdef IS_MPI |
1197 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
1198 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
1199 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
1200 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
1201 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
1202 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
1203 |
|
1204 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
1205 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
1206 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
1207 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1208 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
1209 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
1210 |
#else |
1211 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
1212 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
1213 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
1214 |
|
1215 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
1216 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
1217 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
1218 |
|
1219 |
#endif |
1220 |
! Now, on to the forces: |
1221 |
|
1222 |
! first rotate the i terms back into the lab frame: |
1223 |
|
1224 |
fxi = -dvdxi * sw |
1225 |
fyi = -dvdyi * sw |
1226 |
fzi = -dvdzi * sw |
1227 |
|
1228 |
fxj = -dvdxj * sw |
1229 |
fyj = -dvdyj * sw |
1230 |
fzj = -dvdzj * sw |
1231 |
|
1232 |
|
1233 |
#ifdef IS_MPI |
1234 |
fxii = a_Row(1,atom1)*fxi + a_Row(4,atom1)*fyi + a_Row(7,atom1)*fzi |
1235 |
fyii = a_Row(2,atom1)*fxi + a_Row(5,atom1)*fyi + a_Row(8,atom1)*fzi |
1236 |
fzii = a_Row(3,atom1)*fxi + a_Row(6,atom1)*fyi + a_Row(9,atom1)*fzi |
1237 |
|
1238 |
fxjj = a_Col(1,atom2)*fxj + a_Col(4,atom2)*fyj + a_Col(7,atom2)*fzj |
1239 |
fyjj = a_Col(2,atom2)*fxj + a_Col(5,atom2)*fyj + a_Col(8,atom2)*fzj |
1240 |
fzjj = a_Col(3,atom2)*fxj + a_Col(6,atom2)*fyj + a_Col(9,atom2)*fzj |
1241 |
#else |
1242 |
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
1243 |
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
1244 |
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
1245 |
|
1246 |
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
1247 |
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
1248 |
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
1249 |
#endif |
1250 |
|
1251 |
fxij = -fxii |
1252 |
fyij = -fyii |
1253 |
fzij = -fzii |
1254 |
|
1255 |
fxji = -fxjj |
1256 |
fyji = -fyjj |
1257 |
fzji = -fzjj |
1258 |
|
1259 |
fxradial = (fxii + fxji) |
1260 |
fyradial = (fyii + fyji) |
1261 |
fzradial = (fzii + fzji) |
1262 |
!!$ write(*,*) fxradial, ' is fxrad; ', fyradial, ' is fyrad; ', fzradial, 'is fzrad' |
1263 |
#ifdef IS_MPI |
1264 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
1265 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
1266 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
1267 |
|
1268 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
1269 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
1270 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
1271 |
#else |
1272 |
f(1,atom1) = f(1,atom1) + fxradial |
1273 |
f(2,atom1) = f(2,atom1) + fyradial |
1274 |
f(3,atom1) = f(3,atom1) + fzradial |
1275 |
|
1276 |
f(1,atom2) = f(1,atom2) - fxradial |
1277 |
f(2,atom2) = f(2,atom2) - fyradial |
1278 |
f(3,atom2) = f(3,atom2) - fzradial |
1279 |
#endif |
1280 |
|
1281 |
#ifdef IS_MPI |
1282 |
id1 = AtomRowToGlobal(atom1) |
1283 |
id2 = AtomColToGlobal(atom2) |
1284 |
#else |
1285 |
id1 = atom1 |
1286 |
id2 = atom2 |
1287 |
#endif |
1288 |
|
1289 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1290 |
|
1291 |
fpair(1) = fpair(1) + fxradial |
1292 |
fpair(2) = fpair(2) + fyradial |
1293 |
fpair(3) = fpair(3) + fzradial |
1294 |
|
1295 |
endif |
1296 |
|
1297 |
end subroutine do_shape_pair |
1298 |
|
1299 |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1300 |
|
1301 |
! Purpose: Compute the associated Legendre functions |
1302 |
! Plm(x) and their derivatives Plm'(x) |
1303 |
! Input : x --- Argument of Plm(x) |
1304 |
! l --- Order of Plm(x), l = 0,1,2,...,n |
1305 |
! m --- Degree of Plm(x), m = 0,1,2,...,N |
1306 |
! lmax --- Physical dimension of PLM and DLM |
1307 |
! Output: PLM(l,m) --- Plm(x) |
1308 |
! DLM(l,m) --- Plm'(x) |
1309 |
! |
1310 |
! adapted from the routines in |
1311 |
! COMPUTATION OF SPECIAL FUNCTIONS by Shanjie Zhang and Jianming Jin |
1312 |
! ISBN 0-471-11963-6 |
1313 |
! |
1314 |
! The original Fortran77 codes can be found here: |
1315 |
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1316 |
|
1317 |
real (kind=dp), intent(in) :: x |
1318 |
integer, intent(in) :: l, m, lmax |
1319 |
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1320 |
integer :: i, j, ls |
1321 |
real (kind=dp) :: xq, xs |
1322 |
|
1323 |
! zero out both arrays: |
1324 |
DO I = 0, m |
1325 |
DO J = 0, l |
1326 |
PLM(J,I) = 0.0_dp |
1327 |
DLM(J,I) = 0.0_dp |
1328 |
end DO |
1329 |
end DO |
1330 |
|
1331 |
! start with 0,0: |
1332 |
PLM(0,0) = 1.0D0 |
1333 |
|
1334 |
! x = +/- 1 functions are easy: |
1335 |
IF (abs(X).EQ.1.0D0) THEN |
1336 |
DO I = 1, m |
1337 |
PLM(0, I) = X**I |
1338 |
DLM(0, I) = 0.5D0*I*(I+1.0D0)*X**(I+1) |
1339 |
end DO |
1340 |
DO J = 1, m |
1341 |
DO I = 1, l |
1342 |
IF (I.EQ.1) THEN |
1343 |
DLM(I, J) = 1.0D+300 |
1344 |
ELSE IF (I.EQ.2) THEN |
1345 |
DLM(I, J) = -0.25D0*(J+2)*(J+1)*J*(J-1)*X**(J+1) |
1346 |
ENDIF |
1347 |
end DO |
1348 |
end DO |
1349 |
RETURN |
1350 |
ENDIF |
1351 |
|
1352 |
LS = 1 |
1353 |
IF (abs(X).GT.1.0D0) LS = -1 |
1354 |
XQ = sqrt(LS*(1.0D0-X*X)) |
1355 |
XS = LS*(1.0D0-X*X) |
1356 |
|
1357 |
DO I = 1, l |
1358 |
PLM(I, I) = -LS*(2.0D0*I-1.0D0)*XQ*PLM(I-1, I-1) |
1359 |
enddo |
1360 |
|
1361 |
DO I = 0, l |
1362 |
PLM(I, I+1)=(2.0D0*I+1.0D0)*X*PLM(I, I) |
1363 |
enddo |
1364 |
|
1365 |
DO I = 0, l |
1366 |
DO J = I+2, m |
1367 |
PLM(I, J)=((2.0D0*J-1.0D0)*X*PLM(I,J-1) - & |
1368 |
(I+J-1.0D0)*PLM(I,J-2))/(J-I) |
1369 |
end DO |
1370 |
end DO |
1371 |
|
1372 |
DLM(0, 0)=0.0D0 |
1373 |
DO J = 1, m |
1374 |
DLM(0, J)=LS*J*(PLM(0,J-1)-X*PLM(0,J))/XS |
1375 |
end DO |
1376 |
|
1377 |
DO I = 1, l |
1378 |
DO J = I, m |
1379 |
DLM(I,J) = LS*I*X*PLM(I, J)/XS + (J+I)*(J-I+1.0D0)/XQ*PLM(I-1, J) |
1380 |
end DO |
1381 |
end DO |
1382 |
|
1383 |
RETURN |
1384 |
END SUBROUTINE Associated_Legendre |
1385 |
|
1386 |
|
1387 |
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1388 |
|
1389 |
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1390 |
! or Ln(x) or Hn(x), and their derivatives |
1391 |
! Input : function_type --- Function code |
1392 |
! =1 for Chebyshev polynomial Tn(x) |
1393 |
! =2 for Chebyshev polynomial Un(x) |
1394 |
! =3 for Laguerre polynomial Ln(x) |
1395 |
! =4 for Hermite polynomial Hn(x) |
1396 |
! n --- Order of orthogonal polynomials |
1397 |
! x --- Argument of orthogonal polynomials |
1398 |
! Output: PL(n) --- Tn(x) or Un(x) or Ln(x) or Hn(x) |
1399 |
! DPL(n)--- Tn'(x) or Un'(x) or Ln'(x) or Hn'(x) |
1400 |
! |
1401 |
! adapted from the routines in |
1402 |
! COMPUTATION OF SPECIAL FUNCTIONS by Shanjie Zhang and Jianming Jin |
1403 |
! ISBN 0-471-11963-6 |
1404 |
! |
1405 |
! The original Fortran77 codes can be found here: |
1406 |
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1407 |
|
1408 |
real(kind=8), intent(in) :: x |
1409 |
integer, intent(in):: m, mmax |
1410 |
integer, intent(in):: function_type |
1411 |
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1412 |
|
1413 |
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1414 |
integer :: k |
1415 |
|
1416 |
A = 2.0D0 |
1417 |
B = 0.0D0 |
1418 |
C = 1.0D0 |
1419 |
Y0 = 1.0D0 |
1420 |
Y1 = 2.0D0*X |
1421 |
DY0 = 0.0D0 |
1422 |
DY1 = 2.0D0 |
1423 |
PL(0) = 1.0D0 |
1424 |
PL(1) = 2.0D0*X |
1425 |
DPL(0) = 0.0D0 |
1426 |
DPL(1) = 2.0D0 |
1427 |
IF (function_type.EQ.CHEBYSHEV_TN) THEN |
1428 |
Y1 = X |
1429 |
DY1 = 1.0D0 |
1430 |
PL(1) = X |
1431 |
DPL(1) = 1.0D0 |
1432 |
ELSE IF (function_type.EQ.LAGUERRE) THEN |
1433 |
Y1 = 1.0D0-X |
1434 |
DY1 = -1.0D0 |
1435 |
PL(1) = 1.0D0-X |
1436 |
DPL(1) = -1.0D0 |
1437 |
ENDIF |
1438 |
DO K = 2, m |
1439 |
IF (function_type.EQ.LAGUERRE) THEN |
1440 |
A = -1.0D0/K |
1441 |
B = 2.0D0+A |
1442 |
C = 1.0D0+A |
1443 |
ELSE IF (function_type.EQ.HERMITE) THEN |
1444 |
C = 2.0D0*(K-1.0D0) |
1445 |
ENDIF |
1446 |
YN = (A*X+B)*Y1-C*Y0 |
1447 |
DYN = A*Y1+(A*X+B)*DY1-C*DY0 |
1448 |
PL(K) = YN |
1449 |
DPL(K) = DYN |
1450 |
Y0 = Y1 |
1451 |
Y1 = YN |
1452 |
DY0 = DY1 |
1453 |
DY1 = DYN |
1454 |
end DO |
1455 |
|
1456 |
|
1457 |
RETURN |
1458 |
|
1459 |
end subroutine Orthogonal_Polynomial |
1460 |
|
1461 |
subroutine deallocateShapes(this) |
1462 |
type(Shape), pointer :: this |
1463 |
|
1464 |
if (associated( this%ContactFuncLValue)) then |
1465 |
deallocate(this%ContactFuncLValue) |
1466 |
this%ContactFuncLValue => null() |
1467 |
end if |
1468 |
|
1469 |
if (associated( this%ContactFuncMValue)) then |
1470 |
deallocate( this%ContactFuncMValue) |
1471 |
this%ContactFuncMValue => null() |
1472 |
end if |
1473 |
if (associated( this%ContactFunctionType)) then |
1474 |
deallocate(this%ContactFunctionType) |
1475 |
this%ContactFunctionType => null() |
1476 |
end if |
1477 |
|
1478 |
if (associated( this%ContactFuncCoefficient)) then |
1479 |
deallocate(this%ContactFuncCoefficient) |
1480 |
this%ContactFuncCoefficient => null() |
1481 |
end if |
1482 |
|
1483 |
if (associated( this%RangeFuncLValue)) then |
1484 |
deallocate(this%RangeFuncLValue) |
1485 |
this%RangeFuncLValue => null() |
1486 |
end if |
1487 |
if (associated( this%RangeFuncMValue)) then |
1488 |
deallocate( this%RangeFuncMValue) |
1489 |
this%RangeFuncMValue => null() |
1490 |
end if |
1491 |
|
1492 |
if (associated( this%RangeFunctionType)) then |
1493 |
deallocate( this%RangeFunctionType) |
1494 |
this%RangeFunctionType => null() |
1495 |
end if |
1496 |
if (associated( this%RangeFuncCoefficient)) then |
1497 |
deallocate(this%RangeFuncCoefficient) |
1498 |
this%RangeFuncCoefficient => null() |
1499 |
end if |
1500 |
|
1501 |
if (associated( this%StrengthFuncLValue)) then |
1502 |
deallocate(this%StrengthFuncLValue) |
1503 |
this%StrengthFuncLValue => null() |
1504 |
end if |
1505 |
|
1506 |
if (associated( this%StrengthFuncMValue )) then |
1507 |
deallocate(this%StrengthFuncMValue) |
1508 |
this%StrengthFuncMValue => null() |
1509 |
end if |
1510 |
|
1511 |
if(associated( this%StrengthFunctionType)) then |
1512 |
deallocate(this%StrengthFunctionType) |
1513 |
this%StrengthFunctionType => null() |
1514 |
end if |
1515 |
if (associated( this%StrengthFuncCoefficient )) then |
1516 |
deallocate(this%StrengthFuncCoefficient) |
1517 |
this%StrengthFuncCoefficient => null() |
1518 |
end if |
1519 |
end subroutine deallocateShapes |
1520 |
|
1521 |
subroutine destroyShapeTypes |
1522 |
integer :: i |
1523 |
type(Shape), pointer :: thisShape |
1524 |
|
1525 |
! First walk through and kill the shape |
1526 |
do i = 1,ShapeMap%n_shapes |
1527 |
thisShape => ShapeMap%Shapes(i) |
1528 |
call deallocateShapes(thisShape) |
1529 |
end do |
1530 |
|
1531 |
! set shape map to starting values |
1532 |
ShapeMap%n_shapes = 0 |
1533 |
ShapeMap%currentShape = 0 |
1534 |
|
1535 |
if (associated(ShapeMap%Shapes)) then |
1536 |
deallocate(ShapeMap%Shapes) |
1537 |
ShapeMap%Shapes => null() |
1538 |
end if |
1539 |
|
1540 |
if (associated(ShapeMap%atidToShape)) then |
1541 |
deallocate(ShapeMap%atidToShape) |
1542 |
ShapeMap%atidToShape => null() |
1543 |
end if |
1544 |
|
1545 |
|
1546 |
end subroutine destroyShapeTypes |
1547 |
|
1548 |
|
1549 |
end module shapes |