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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 |
55 |
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implicit none |
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|
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PRIVATE |
58 |
< |
|
58 |
> |
#define __FORTRAN90 |
59 |
> |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
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INTEGER, PARAMETER:: CHEBYSHEV_TN = 1 |
61 |
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INTEGER, PARAMETER:: CHEBYSHEV_UN = 2 |
62 |
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INTEGER, PARAMETER:: LAGUERRE = 3 |
69 |
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public :: do_shape_pair |
70 |
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public :: newShapeType |
71 |
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public :: complete_Shape_FF |
72 |
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public :: destroyShapeTypes |
73 |
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public :: getShapeCut |
74 |
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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 |
98 |
< |
|
98 |
> |
|
99 |
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type, private :: ShapeList |
100 |
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integer :: n_shapes = 0 |
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integer :: currentShape = 0 |
102 |
< |
type (Shape), pointer :: Shapes(:) => null() |
103 |
< |
integer, pointer :: atidToShape(:) => null() |
102 |
> |
type(Shape), pointer :: Shapes(:) => null() |
103 |
> |
integer, pointer :: atidToShape(:) => null() |
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end type ShapeList |
105 |
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|
106 |
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type(ShapeList), save :: ShapeMap |
107 |
< |
|
107 |
> |
|
108 |
|
integer :: lmax |
109 |
< |
real (kind=dp), allocatable, dimension(:,:) :: plm_i, dlm_i, plm_j, dlm_j |
66 |
< |
real (kind=dp), allocatable, dimension(:) :: tm_i, dtm_i, um_i, dum_i |
67 |
< |
real (kind=dp), allocatable, dimension(:) :: tm_j, dtm_j, um_j, dum_j |
68 |
< |
|
109 |
> |
|
110 |
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contains |
111 |
< |
|
111 |
> |
|
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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, & |
117 |
< |
myAtid, status) |
118 |
< |
|
117 |
> |
c_ident, status) |
118 |
> |
|
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integer :: nContactFuncs |
120 |
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integer :: nRangeFuncs |
121 |
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integer :: nStrengthFuncs |
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integer :: shape_ident |
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integer :: status |
124 |
< |
integer :: myAtid |
124 |
> |
integer :: c_ident |
125 |
> |
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 |
147 |
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|
148 |
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call getMatchingElementList(atypes, "is_Shape", .true., & |
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nShapeTypes, MatchList) |
150 |
< |
|
150 |
> |
|
151 |
|
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
152 |
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nLJTypes, MatchList) |
153 |
< |
|
153 |
> |
|
154 |
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ShapeMap%n_shapes = nShapeTypes + nLJTypes |
155 |
< |
|
155 |
> |
|
156 |
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allocate(ShapeMap%Shapes(nShapeTypes + nLJTypes)) |
157 |
< |
|
157 |
> |
|
158 |
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ntypes = getSize(atypes) |
159 |
< |
|
159 |
> |
|
160 |
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allocate(ShapeMap%atidToShape(ntypes)) |
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end if |
162 |
< |
|
162 |
> |
|
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ShapeMap%currentShape = ShapeMap%currentShape + 1 |
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current = ShapeMap%currentShape |
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|
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return |
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endif |
172 |
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|
173 |
< |
call getElementProperty(atypes, myAtid, "c_ident", me) |
174 |
< |
ShapeMap%atidToShape(me) = current |
175 |
< |
ShapeMap%Shapes(current)%atid = me |
173 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
174 |
> |
|
175 |
> |
ShapeMap%atidToShape(myATID) = current |
176 |
> |
ShapeMap%Shapes(current)%atid = myATID |
177 |
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ShapeMap%Shapes(current)%nContactFuncs = nContactFuncs |
178 |
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ShapeMap%Shapes(current)%nRangeFuncs = nRangeFuncs |
179 |
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ShapeMap%Shapes(current)%nStrengthFuncs = nStrengthFuncs |
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|
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bigL = -1 |
194 |
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bigM = -1 |
195 |
< |
|
195 |
> |
|
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do j = 1, ShapeMap%Shapes(current)%nContactFuncs |
197 |
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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 |
233 |
< |
|
233 |
> |
|
234 |
> |
stat = 0 |
235 |
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if (associated(myShape%contactFuncLValue)) then |
236 |
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deallocate(myShape%contactFuncLValue) |
237 |
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endif |
297 |
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stat = -1 |
298 |
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return |
299 |
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endif |
300 |
< |
|
300 |
> |
|
301 |
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if (associated(myShape%strengthFuncLValue)) then |
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deallocate(myShape%strengthFuncLValue) |
303 |
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endif |
331 |
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return |
332 |
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endif |
333 |
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|
334 |
+ |
return |
335 |
+ |
|
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end subroutine allocateShape |
337 |
< |
|
337 |
> |
|
338 |
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subroutine complete_Shape_FF(status) |
339 |
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integer :: status |
340 |
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integer :: i, j, l, m, lm, function_type |
341 |
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real(kind=dp) :: thisDP, sigma |
342 |
< |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
342 |
> |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
343 |
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logical :: thisProperty |
344 |
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|
345 |
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status = 0 |
348 |
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status = -1 |
349 |
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return |
350 |
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end if |
351 |
< |
|
351 |
> |
|
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nAtypes = getSize(atypes) |
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|
354 |
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if (nAtypes == 0) then |
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status = -1 |
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return |
357 |
< |
end if |
357 |
> |
end if |
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|
359 |
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! atypes comes from c side |
360 |
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do i = 1, nAtypes |
361 |
< |
|
362 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
363 |
< |
|
361 |
> |
|
362 |
> |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
363 |
> |
call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty) |
364 |
> |
|
365 |
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if (thisProperty) then |
318 |
– |
|
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ShapeMap%currentShape = ShapeMap%currentShape + 1 |
367 |
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current = ShapeMap%currentShape |
368 |
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|
369 |
< |
call getElementProperty(atypes, i, "c_ident", thisIP) |
370 |
< |
ShapeMap%atidToShape(thisIP) = current |
324 |
< |
ShapeMap%Shapes(current)%atid = thisIP |
369 |
> |
ShapeMap%atidToShape(myATID) = current |
370 |
> |
ShapeMap%Shapes(current)%atid = myATID |
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|
372 |
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ShapeMap%Shapes(current)%isLJ = .true. |
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|
374 |
< |
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
375 |
< |
ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
376 |
< |
|
374 |
> |
ShapeMap%Shapes(current)%epsilon = getEpsilon(myATID) |
375 |
> |
ShapeMap%Shapes(current)%sigma = getSigma(myATID) |
376 |
> |
|
377 |
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endif |
378 |
< |
|
378 |
> |
|
379 |
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end do |
380 |
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|
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haveShapeMap = .true. |
382 |
< |
|
382 |
> |
|
383 |
> |
! do i = 1, ShapeMap%n_shapes |
384 |
> |
! write(*,*) 'i = ', i, ' isLJ = ', ShapeMap%Shapes(i)%isLJ |
385 |
> |
! end do |
386 |
> |
|
387 |
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end subroutine complete_Shape_FF |
388 |
< |
|
388 |
> |
|
389 |
> |
function getShapeCut(atomID) result(cutValue) |
390 |
> |
integer, intent(in) :: atomID |
391 |
> |
real(kind=dp) :: cutValue, whoopdedoo |
392 |
> |
|
393 |
> |
!! this is just a placeholder for a cutoff value, hopefully we'll |
394 |
> |
!! develop a method to calculate a sensible value |
395 |
> |
whoopdedoo = 9.0_dp |
396 |
> |
|
397 |
> |
cutValue = whoopdedoo |
398 |
> |
|
399 |
> |
end function getShapeCut |
400 |
> |
|
401 |
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subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
402 |
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pot, A, f, t, do_pot) |
403 |
< |
|
403 |
> |
|
404 |
> |
INTEGER, PARAMETER:: LMAX = 64 |
405 |
> |
INTEGER, PARAMETER:: MMAX = 64 |
406 |
> |
|
407 |
|
integer, intent(in) :: atom1, atom2 |
408 |
|
real (kind=dp), intent(inout) :: rij, r2 |
409 |
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real (kind=dp), dimension(3), intent(in) :: d |
410 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
411 |
< |
real (kind=dp) :: pot, vpair, sw |
411 |
> |
real (kind=dp) :: pot, vpair, sw, dswdr |
412 |
|
real (kind=dp), dimension(9,nLocal) :: A |
413 |
|
real (kind=dp), dimension(3,nLocal) :: f |
414 |
|
real (kind=dp), dimension(3,nLocal) :: t |
419 |
|
integer :: l, m, lm, id1, id2, localError, function_type |
420 |
|
real (kind=dp) :: sigma_i, s_i, eps_i, sigma_j, s_j, eps_j |
421 |
|
real (kind=dp) :: coeff |
422 |
+ |
real (kind=dp) :: pot_temp |
423 |
|
|
424 |
|
real (kind=dp) :: dsigmaidx, dsigmaidy, dsigmaidz |
425 |
|
real (kind=dp) :: dsigmaidux, dsigmaiduy, dsigmaiduz |
438 |
|
|
439 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
440 |
|
|
441 |
+ |
real (kind=dp) :: sti2, stj2 |
442 |
+ |
|
443 |
|
real (kind=dp) :: proji, proji3, projj, projj3 |
444 |
|
real (kind=dp) :: cti, ctj, cpi, cpj, spi, spj |
445 |
|
real (kind=dp) :: Phunc, sigma, s, eps, rtdenom, rt |
471 |
|
real (kind=dp) :: dsduxi, dsduyi, dsduzi |
472 |
|
real (kind=dp) :: dsdxj, dsdyj, dsdzj |
473 |
|
real (kind=dp) :: dsduxj, dsduyj, dsduzj |
474 |
< |
|
474 |
> |
|
475 |
|
real (kind=dp) :: depsdxi, depsdyi, depsdzi |
476 |
|
real (kind=dp) :: depsduxi, depsduyi, depsduzi |
477 |
|
real (kind=dp) :: depsdxj, depsdyj, depsdzj |
497 |
|
real (kind=dp) :: fxii, fyii, fzii, fxij, fyij, fzij |
498 |
|
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
499 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
500 |
+ |
|
501 |
+ |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
502 |
+ |
|
503 |
+ |
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
504 |
+ |
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
505 |
+ |
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
506 |
+ |
real (kind=dp) :: tm_j(0:MMAX), dtm_j(0:MMAX), um_j(0:MMAX), dum_j(0:MMAX) |
507 |
|
|
508 |
|
if (.not.haveShapeMap) then |
509 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
510 |
|
return |
511 |
|
endif |
512 |
< |
|
512 |
> |
|
513 |
|
!! We assume that the rotation matrices have already been calculated |
514 |
|
!! and placed in the A array. |
440 |
– |
|
515 |
|
r3 = r2*rij |
516 |
|
r5 = r3*r2 |
517 |
< |
|
517 |
> |
|
518 |
|
drdxi = -d(1) / rij |
519 |
|
drdyi = -d(2) / rij |
520 |
|
drdzi = -d(3) / rij |
521 |
+ |
drduxi = 0.0_dp |
522 |
+ |
drduyi = 0.0_dp |
523 |
+ |
drduzi = 0.0_dp |
524 |
|
|
525 |
|
drdxj = d(1) / rij |
526 |
|
drdyj = d(2) / rij |
527 |
|
drdzj = d(3) / rij |
528 |
< |
|
528 |
> |
drduxj = 0.0_dp |
529 |
> |
drduyj = 0.0_dp |
530 |
> |
drduzj = 0.0_dp |
531 |
> |
|
532 |
|
! find the atom type id (atid) for each atom: |
533 |
|
#ifdef IS_MPI |
534 |
|
atid1 = atid_Row(atom1) |
539 |
|
#endif |
540 |
|
|
541 |
|
! use the atid to find the shape type (st) for each atom: |
462 |
– |
|
542 |
|
st1 = ShapeMap%atidToShape(atid1) |
543 |
|
st2 = ShapeMap%atidToShape(atid2) |
544 |
|
|
545 |
+ |
! write(*,*) atom1, atom2, atid1, atid2, st1, st2, ShapeMap%Shapes(st1)%isLJ, ShapeMap%Shapes(st2)%isLJ |
546 |
+ |
|
547 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
548 |
+ |
|
549 |
|
sigma_i = ShapeMap%Shapes(st1)%sigma |
550 |
|
s_i = ShapeMap%Shapes(st1)%sigma |
551 |
|
eps_i = ShapeMap%Shapes(st1)%epsilon |
552 |
< |
dsigmaidx = 0.0d0 |
553 |
< |
dsigmaidy = 0.0d0 |
554 |
< |
dsigmaidz = 0.0d0 |
555 |
< |
dsigmaidux = 0.0d0 |
556 |
< |
dsigmaiduy = 0.0d0 |
557 |
< |
dsigmaiduz = 0.0d0 |
558 |
< |
dsidx = 0.0d0 |
559 |
< |
dsidy = 0.0d0 |
560 |
< |
dsidz = 0.0d0 |
561 |
< |
dsidux = 0.0d0 |
562 |
< |
dsiduy = 0.0d0 |
563 |
< |
dsiduz = 0.0d0 |
564 |
< |
depsidx = 0.0d0 |
565 |
< |
depsidy = 0.0d0 |
566 |
< |
depsidz = 0.0d0 |
567 |
< |
depsidux = 0.0d0 |
568 |
< |
depsiduy = 0.0d0 |
569 |
< |
depsiduz = 0.0d0 |
552 |
> |
dsigmaidx = 0.0_dp |
553 |
> |
dsigmaidy = 0.0_dp |
554 |
> |
dsigmaidz = 0.0_dp |
555 |
> |
dsigmaidux = 0.0_dp |
556 |
> |
dsigmaiduy = 0.0_dp |
557 |
> |
dsigmaiduz = 0.0_dp |
558 |
> |
dsidx = 0.0_dp |
559 |
> |
dsidy = 0.0_dp |
560 |
> |
dsidz = 0.0_dp |
561 |
> |
dsidux = 0.0_dp |
562 |
> |
dsiduy = 0.0_dp |
563 |
> |
dsiduz = 0.0_dp |
564 |
> |
depsidx = 0.0_dp |
565 |
> |
depsidy = 0.0_dp |
566 |
> |
depsidz = 0.0_dp |
567 |
> |
depsidux = 0.0_dp |
568 |
> |
depsiduy = 0.0_dp |
569 |
> |
depsiduz = 0.0_dp |
570 |
|
else |
571 |
|
|
572 |
|
#ifdef IS_MPI |
573 |
|
! rotate the inter-particle separation into the two different |
574 |
|
! body-fixed coordinate systems: |
575 |
< |
|
575 |
> |
|
576 |
|
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
577 |
|
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
578 |
|
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
579 |
< |
|
579 |
> |
|
580 |
|
#else |
581 |
|
! rotate the inter-particle separation into the two different |
582 |
|
! body-fixed coordinate systems: |
583 |
< |
|
583 |
> |
|
584 |
|
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
585 |
|
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
586 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
587 |
< |
|
587 |
> |
|
588 |
|
#endif |
589 |
< |
|
589 |
> |
xihat = xi / rij |
590 |
> |
yihat = yi / rij |
591 |
> |
zihat = zi / rij |
592 |
|
xi2 = xi*xi |
593 |
|
yi2 = yi*yi |
594 |
< |
zi2 = zi*zi |
511 |
< |
|
512 |
< |
proji = sqrt(xi2 + yi2) |
513 |
< |
proji3 = proji*proji*proji |
514 |
< |
|
594 |
> |
zi2 = zi*zi |
595 |
|
cti = zi / rij |
596 |
+ |
|
597 |
+ |
if (cti .gt. 1.0_dp) cti = 1.0_dp |
598 |
+ |
if (cti .lt. -1.0_dp) cti = -1.0_dp |
599 |
+ |
|
600 |
|
dctidx = - zi * xi / r3 |
601 |
|
dctidy = - zi * yi / r3 |
602 |
< |
dctidz = 1.0d0 / rij - zi2 / r3 |
603 |
< |
dctidux = yi / rij |
604 |
< |
dctiduy = -xi / rij |
605 |
< |
dctiduz = 0.0d0 |
606 |
< |
|
602 |
> |
dctidz = 1.0_dp / rij - zi2 / r3 |
603 |
> |
dctidux = yi / rij ! - (zi * xi2) / r3 |
604 |
> |
dctiduy = -xi / rij !- (zi * yi2) / r3 |
605 |
> |
dctiduz = 0.0_dp !zi / rij - (zi2 * zi) / r3 |
606 |
> |
|
607 |
> |
! this is an attempt to try to truncate the singularity when |
608 |
> |
! sin(theta) is near 0.0: |
609 |
> |
|
610 |
> |
sti2 = 1.0_dp - cti*cti |
611 |
> |
if (abs(sti2) .lt. 1.0e-12_dp) then |
612 |
> |
proji = sqrt(rij * 1.0e-12_dp) |
613 |
> |
dcpidx = 1.0_dp / proji |
614 |
> |
dcpidy = 0.0_dp |
615 |
> |
dcpidux = xi / proji |
616 |
> |
dcpiduy = 0.0_dp |
617 |
> |
dspidx = 0.0_dp |
618 |
> |
dspidy = 1.0_dp / proji |
619 |
> |
dspidux = 0.0_dp |
620 |
> |
dspiduy = yi / proji |
621 |
> |
else |
622 |
> |
proji = sqrt(xi2 + yi2) |
623 |
> |
proji3 = proji*proji*proji |
624 |
> |
dcpidx = 1.0_dp / proji - xi2 / proji3 |
625 |
> |
dcpidy = - xi * yi / proji3 |
626 |
> |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
627 |
> |
dcpiduy = - (xi * yi2) / proji3 |
628 |
> |
dspidx = - xi * yi / proji3 |
629 |
> |
dspidy = 1.0_dp / proji - yi2 / proji3 |
630 |
> |
dspidux = - (yi * xi2) / proji3 |
631 |
> |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
632 |
> |
endif |
633 |
> |
|
634 |
|
cpi = xi / proji |
635 |
< |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
636 |
< |
dcpidy = - xi * yi / proji3 |
637 |
< |
dcpidz = 0.0d0 |
527 |
< |
dcpidux = xi * yi * zi / proji3 |
528 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
529 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
530 |
< |
|
635 |
> |
dcpidz = 0.0_dp |
636 |
> |
dcpiduz = 0.0_dp |
637 |
> |
|
638 |
|
spi = yi / proji |
639 |
< |
dspidx = - xi * yi / proji3 |
640 |
< |
dspidy = 1.0d0 / proji - yi2 / proji3 |
534 |
< |
dspidz = 0.0d0 |
535 |
< |
dspidux = -zi * (1.0d0 / proji - yi2 / proji3) |
536 |
< |
dspiduy = xi * yi * zi / proji3 |
537 |
< |
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
639 |
> |
dspidz = 0.0_dp |
640 |
> |
dspiduz = 0.0_dp |
641 |
|
|
642 |
< |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigL, & |
643 |
< |
ShapeMap%Shapes(st1)%bigM, lmax, plm_i, dlm_i) |
642 |
> |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
643 |
> |
ShapeMap%Shapes(st1)%bigL, LMAX, & |
644 |
> |
plm_i, dlm_i) |
645 |
|
|
646 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
646 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
647 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
648 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
648 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
649 |
|
CHEBYSHEV_UN, um_i, dum_i) |
650 |
< |
|
651 |
< |
sigma_i = 0.0d0 |
652 |
< |
s_i = 0.0d0 |
653 |
< |
eps_i = 0.0d0 |
654 |
< |
dsigmaidx = 0.0d0 |
655 |
< |
dsigmaidy = 0.0d0 |
656 |
< |
dsigmaidz = 0.0d0 |
657 |
< |
dsigmaidux = 0.0d0 |
658 |
< |
dsigmaiduy = 0.0d0 |
659 |
< |
dsigmaiduz = 0.0d0 |
660 |
< |
dsidx = 0.0d0 |
661 |
< |
dsidy = 0.0d0 |
662 |
< |
dsidz = 0.0d0 |
663 |
< |
dsidux = 0.0d0 |
664 |
< |
dsiduy = 0.0d0 |
665 |
< |
dsiduz = 0.0d0 |
666 |
< |
depsidx = 0.0d0 |
667 |
< |
depsidy = 0.0d0 |
668 |
< |
depsidz = 0.0d0 |
669 |
< |
depsidux = 0.0d0 |
670 |
< |
depsiduy = 0.0d0 |
671 |
< |
depsiduz = 0.0d0 |
650 |
> |
|
651 |
> |
sigma_i = 0.0_dp |
652 |
> |
s_i = 0.0_dp |
653 |
> |
eps_i = 0.0_dp |
654 |
> |
dsigmaidx = 0.0_dp |
655 |
> |
dsigmaidy = 0.0_dp |
656 |
> |
dsigmaidz = 0.0_dp |
657 |
> |
dsigmaidux = 0.0_dp |
658 |
> |
dsigmaiduy = 0.0_dp |
659 |
> |
dsigmaiduz = 0.0_dp |
660 |
> |
dsidx = 0.0_dp |
661 |
> |
dsidy = 0.0_dp |
662 |
> |
dsidz = 0.0_dp |
663 |
> |
dsidux = 0.0_dp |
664 |
> |
dsiduy = 0.0_dp |
665 |
> |
dsiduz = 0.0_dp |
666 |
> |
depsidx = 0.0_dp |
667 |
> |
depsidy = 0.0_dp |
668 |
> |
depsidz = 0.0_dp |
669 |
> |
depsidux = 0.0_dp |
670 |
> |
depsiduy = 0.0_dp |
671 |
> |
depsiduz = 0.0_dp |
672 |
|
|
673 |
|
do lm = 1, ShapeMap%Shapes(st1)%nContactFuncs |
674 |
|
l = ShapeMap%Shapes(st1)%ContactFuncLValue(lm) |
681 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
682 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
683 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
684 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
684 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
685 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
686 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
687 |
|
else |
694 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
695 |
|
endif |
696 |
|
|
697 |
< |
sigma_i = sigma_i + plm_i(l,m)*Phunc |
698 |
< |
|
699 |
< |
dsigmaidx = dsigmaidx + plm_i(l,m)*dPhuncdX + & |
700 |
< |
Phunc * dlm_i(l,m) * dctidx |
701 |
< |
dsigmaidy = dsigmaidy + plm_i(l,m)*dPhuncdY + & |
702 |
< |
Phunc * dlm_i(l,m) * dctidy |
703 |
< |
dsigmaidz = dsigmaidz + plm_i(l,m)*dPhuncdZ + & |
704 |
< |
Phunc * dlm_i(l,m) * dctidz |
705 |
< |
|
706 |
< |
dsigmaidux = dsigmaidux + plm_i(l,m)* dPhuncdUx + & |
707 |
< |
Phunc * dlm_i(l,m) * dctidux |
708 |
< |
dsigmaiduy = dsigmaiduy + plm_i(l,m)* dPhuncdUy + & |
709 |
< |
Phunc * dlm_i(l,m) * dctiduy |
710 |
< |
dsigmaiduz = dsigmaiduz + plm_i(l,m)* dPhuncdUz + & |
711 |
< |
Phunc * dlm_i(l,m) * dctiduz |
712 |
< |
|
697 |
> |
sigma_i = sigma_i + plm_i(m,l)*Phunc |
698 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux |
699 |
> |
!!$ write(*,*) 'Phunc = ', Phunc |
700 |
> |
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
701 |
> |
Phunc * dlm_i(m,l) * dctidx |
702 |
> |
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
703 |
> |
Phunc * dlm_i(m,l) * dctidy |
704 |
> |
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
705 |
> |
Phunc * dlm_i(m,l) * dctidz |
706 |
> |
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
707 |
> |
Phunc * dlm_i(m,l) * dctidux |
708 |
> |
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
709 |
> |
Phunc * dlm_i(m,l) * dctiduy |
710 |
> |
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
711 |
> |
Phunc * dlm_i(m,l) * dctiduz |
712 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux, '; dPhuncdUx = ', dPhuncdUx, & |
713 |
> |
!!$ '; dctidux = ', dctidux, '; plm_i(m,l) = ', plm_i(m,l), & |
714 |
> |
!!$ '; dlm_i(m,l) = ', dlm_i(m,l), '; m = ', m, '; l = ', l |
715 |
|
end do |
716 |
|
|
717 |
|
do lm = 1, ShapeMap%Shapes(st1)%nRangeFuncs |
719 |
|
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
720 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
721 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
722 |
< |
|
722 |
> |
|
723 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
724 |
|
Phunc = coeff * tm_i(m) |
725 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
726 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
727 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
728 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
728 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
729 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
730 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
731 |
|
else |
738 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
739 |
|
endif |
740 |
|
|
741 |
< |
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 |
741 |
> |
s_i = s_i + plm_i(m,l)*Phunc |
742 |
|
|
743 |
+ |
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
744 |
+ |
Phunc * dlm_i(m,l) * dctidx |
745 |
+ |
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
746 |
+ |
Phunc * dlm_i(m,l) * dctidy |
747 |
+ |
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
748 |
+ |
Phunc * dlm_i(m,l) * dctidz |
749 |
+ |
|
750 |
+ |
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
751 |
+ |
Phunc * dlm_i(m,l) * dctidux |
752 |
+ |
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
753 |
+ |
Phunc * dlm_i(m,l) * dctiduy |
754 |
+ |
dsiduz = dsiduz + plm_i(m,l)* dPhuncdUz + & |
755 |
+ |
Phunc * dlm_i(m,l) * dctiduz |
756 |
+ |
|
757 |
|
end do |
758 |
< |
|
758 |
> |
|
759 |
|
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
760 |
|
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
761 |
|
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
762 |
|
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
763 |
|
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
764 |
< |
|
764 |
> |
|
765 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
766 |
|
Phunc = coeff * tm_i(m) |
767 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
768 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
769 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
770 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
770 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
771 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
772 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
773 |
|
else |
780 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
781 |
|
endif |
782 |
|
|
783 |
< |
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 |
783 |
> |
eps_i = eps_i + plm_i(m,l)*Phunc |
784 |
|
|
785 |
+ |
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
786 |
+ |
Phunc * dlm_i(m,l) * dctidx |
787 |
+ |
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
788 |
+ |
Phunc * dlm_i(m,l) * dctidy |
789 |
+ |
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
790 |
+ |
Phunc * dlm_i(m,l) * dctidz |
791 |
+ |
|
792 |
+ |
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
793 |
+ |
Phunc * dlm_i(m,l) * dctidux |
794 |
+ |
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
795 |
+ |
Phunc * dlm_i(m,l) * dctiduy |
796 |
+ |
depsiduz = depsiduz + plm_i(m,l)* dPhuncdUz + & |
797 |
+ |
Phunc * dlm_i(m,l) * dctiduz |
798 |
+ |
|
799 |
|
end do |
800 |
|
|
801 |
|
endif |
696 |
– |
|
697 |
– |
! now do j: |
802 |
|
|
803 |
+ |
! now do j: |
804 |
+ |
|
805 |
|
if (ShapeMap%Shapes(st2)%isLJ) then |
806 |
|
sigma_j = ShapeMap%Shapes(st2)%sigma |
807 |
|
s_j = ShapeMap%Shapes(st2)%sigma |
808 |
|
eps_j = ShapeMap%Shapes(st2)%epsilon |
809 |
< |
dsigmajdx = 0.0d0 |
810 |
< |
dsigmajdy = 0.0d0 |
811 |
< |
dsigmajdz = 0.0d0 |
812 |
< |
dsigmajdux = 0.0d0 |
813 |
< |
dsigmajduy = 0.0d0 |
814 |
< |
dsigmajduz = 0.0d0 |
815 |
< |
dsjdx = 0.0d0 |
816 |
< |
dsjdy = 0.0d0 |
817 |
< |
dsjdz = 0.0d0 |
818 |
< |
dsjdux = 0.0d0 |
819 |
< |
dsjduy = 0.0d0 |
820 |
< |
dsjduz = 0.0d0 |
821 |
< |
depsjdx = 0.0d0 |
822 |
< |
depsjdy = 0.0d0 |
823 |
< |
depsjdz = 0.0d0 |
824 |
< |
depsjdux = 0.0d0 |
825 |
< |
depsjduy = 0.0d0 |
826 |
< |
depsjduz = 0.0d0 |
809 |
> |
dsigmajdx = 0.0_dp |
810 |
> |
dsigmajdy = 0.0_dp |
811 |
> |
dsigmajdz = 0.0_dp |
812 |
> |
dsigmajdux = 0.0_dp |
813 |
> |
dsigmajduy = 0.0_dp |
814 |
> |
dsigmajduz = 0.0_dp |
815 |
> |
dsjdx = 0.0_dp |
816 |
> |
dsjdy = 0.0_dp |
817 |
> |
dsjdz = 0.0_dp |
818 |
> |
dsjdux = 0.0_dp |
819 |
> |
dsjduy = 0.0_dp |
820 |
> |
dsjduz = 0.0_dp |
821 |
> |
depsjdx = 0.0_dp |
822 |
> |
depsjdy = 0.0_dp |
823 |
> |
depsjdz = 0.0_dp |
824 |
> |
depsjdux = 0.0_dp |
825 |
> |
depsjduy = 0.0_dp |
826 |
> |
depsjduz = 0.0_dp |
827 |
|
else |
828 |
< |
|
828 |
> |
|
829 |
|
#ifdef IS_MPI |
830 |
|
! rotate the inter-particle separation into the two different |
831 |
|
! body-fixed coordinate systems: |
832 |
|
! negative sign because this is the vector from j to i: |
833 |
< |
|
833 |
> |
|
834 |
|
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
835 |
|
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
836 |
|
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
838 |
|
! rotate the inter-particle separation into the two different |
839 |
|
! body-fixed coordinate systems: |
840 |
|
! negative sign because this is the vector from j to i: |
841 |
< |
|
841 |
> |
|
842 |
|
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
843 |
|
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
844 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
845 |
|
#endif |
846 |
< |
|
846 |
> |
|
847 |
> |
xjhat = xj / rij |
848 |
> |
yjhat = yj / rij |
849 |
> |
zjhat = zj / rij |
850 |
|
xj2 = xj*xj |
851 |
|
yj2 = yj*yj |
852 |
|
zj2 = zj*zj |
744 |
– |
|
745 |
– |
projj = sqrt(xj2 + yj2) |
746 |
– |
projj3 = projj*projj*projj |
747 |
– |
|
853 |
|
ctj = zj / rij |
854 |
+ |
|
855 |
+ |
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
856 |
+ |
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
857 |
+ |
|
858 |
|
dctjdx = - zj * xj / r3 |
859 |
|
dctjdy = - zj * yj / r3 |
860 |
< |
dctjdz = 1.0d0 / rij - zj2 / r3 |
861 |
< |
dctjdux = yj / rij |
862 |
< |
dctjduy = -xj / rij |
863 |
< |
dctjduz = 0.0d0 |
864 |
< |
|
860 |
> |
dctjdz = 1.0_dp / rij - zj2 / r3 |
861 |
> |
dctjdux = yj / rij !- (zi * xj2) / r3 |
862 |
> |
dctjduy = -xj / rij !- (zj * yj2) / r3 |
863 |
> |
dctjduz = 0.0_dp !zj / rij - (zj2 * zj) / r3 |
864 |
> |
|
865 |
> |
! this is an attempt to try to truncate the singularity when |
866 |
> |
! sin(theta) is near 0.0: |
867 |
> |
|
868 |
> |
stj2 = 1.0_dp - ctj*ctj |
869 |
> |
if (abs(stj2) .lt. 1.0e-12_dp) then |
870 |
> |
projj = sqrt(rij * 1.0e-12_dp) |
871 |
> |
dcpjdx = 1.0_dp / projj |
872 |
> |
dcpjdy = 0.0_dp |
873 |
> |
dcpjdux = xj / projj |
874 |
> |
dcpjduy = 0.0_dp |
875 |
> |
dspjdx = 0.0_dp |
876 |
> |
dspjdy = 1.0_dp / projj |
877 |
> |
dspjdux = 0.0_dp |
878 |
> |
dspjduy = yj / projj |
879 |
> |
else |
880 |
> |
projj = sqrt(xj2 + yj2) |
881 |
> |
projj3 = projj*projj*projj |
882 |
> |
dcpjdx = 1.0_dp / projj - xj2 / projj3 |
883 |
> |
dcpjdy = - xj * yj / projj3 |
884 |
> |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
885 |
> |
dcpjduy = - (xj * yj2) / projj3 |
886 |
> |
dspjdx = - xj * yj / projj3 |
887 |
> |
dspjdy = 1.0_dp / projj - yj2 / projj3 |
888 |
> |
dspjdux = - (yj * xj2) / projj3 |
889 |
> |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
890 |
> |
endif |
891 |
> |
|
892 |
|
cpj = xj / projj |
893 |
< |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
894 |
< |
dcpjdy = - xj * yj / projj3 |
895 |
< |
dcpjdz = 0.0d0 |
760 |
< |
dcpjdux = xj * yj * zj / projj3 |
761 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
762 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
763 |
< |
|
893 |
> |
dcpjdz = 0.0_dp |
894 |
> |
dcpjduz = 0.0_dp |
895 |
> |
|
896 |
|
spj = yj / projj |
897 |
< |
dspjdx = - xj * yj / projj3 |
898 |
< |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
899 |
< |
dspjdz = 0.0d0 |
900 |
< |
dspjdux = -zj * (1.0d0 / projj - yj2 / projj3) |
901 |
< |
dspjduy = xj * yj * zj / projj3 |
902 |
< |
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
903 |
< |
|
904 |
< |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigL, & |
905 |
< |
ShapeMap%Shapes(st2)%bigM, lmax, plm_j, dlm_j) |
906 |
< |
|
907 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
897 |
> |
dspjdz = 0.0_dp |
898 |
> |
dspjduz = 0.0_dp |
899 |
> |
|
900 |
> |
|
901 |
> |
! write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
902 |
> |
! write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
903 |
> |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
904 |
> |
ShapeMap%Shapes(st2)%bigL, LMAX, & |
905 |
> |
plm_j, dlm_j) |
906 |
> |
|
907 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
908 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
909 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
909 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
910 |
|
CHEBYSHEV_UN, um_j, dum_j) |
779 |
– |
|
780 |
– |
sigma_j = 0.0d0 |
781 |
– |
s_j = 0.0d0 |
782 |
– |
eps_j = 0.0d0 |
783 |
– |
dsigmajdx = 0.0d0 |
784 |
– |
dsigmajdy = 0.0d0 |
785 |
– |
dsigmajdz = 0.0d0 |
786 |
– |
dsigmajdux = 0.0d0 |
787 |
– |
dsigmajduy = 0.0d0 |
788 |
– |
dsigmajduz = 0.0d0 |
789 |
– |
dsjdx = 0.0d0 |
790 |
– |
dsjdy = 0.0d0 |
791 |
– |
dsjdz = 0.0d0 |
792 |
– |
dsjdux = 0.0d0 |
793 |
– |
dsjduy = 0.0d0 |
794 |
– |
dsjduz = 0.0d0 |
795 |
– |
depsjdx = 0.0d0 |
796 |
– |
depsjdy = 0.0d0 |
797 |
– |
depsjdz = 0.0d0 |
798 |
– |
depsjdux = 0.0d0 |
799 |
– |
depsjduy = 0.0d0 |
800 |
– |
depsjduz = 0.0d0 |
911 |
|
|
912 |
+ |
sigma_j = 0.0_dp |
913 |
+ |
s_j = 0.0_dp |
914 |
+ |
eps_j = 0.0_dp |
915 |
+ |
dsigmajdx = 0.0_dp |
916 |
+ |
dsigmajdy = 0.0_dp |
917 |
+ |
dsigmajdz = 0.0_dp |
918 |
+ |
dsigmajdux = 0.0_dp |
919 |
+ |
dsigmajduy = 0.0_dp |
920 |
+ |
dsigmajduz = 0.0_dp |
921 |
+ |
dsjdx = 0.0_dp |
922 |
+ |
dsjdy = 0.0_dp |
923 |
+ |
dsjdz = 0.0_dp |
924 |
+ |
dsjdux = 0.0_dp |
925 |
+ |
dsjduy = 0.0_dp |
926 |
+ |
dsjduz = 0.0_dp |
927 |
+ |
depsjdx = 0.0_dp |
928 |
+ |
depsjdy = 0.0_dp |
929 |
+ |
depsjdz = 0.0_dp |
930 |
+ |
depsjdux = 0.0_dp |
931 |
+ |
depsjduy = 0.0_dp |
932 |
+ |
depsjduz = 0.0_dp |
933 |
+ |
|
934 |
|
do lm = 1, ShapeMap%Shapes(st2)%nContactFuncs |
935 |
|
l = ShapeMap%Shapes(st2)%ContactFuncLValue(lm) |
936 |
|
m = ShapeMap%Shapes(st2)%ContactFuncMValue(lm) |
942 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
943 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
944 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
945 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
945 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
946 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
947 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
948 |
|
else |
954 |
|
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
955 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
956 |
|
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 |
957 |
|
|
958 |
+ |
sigma_j = sigma_j + plm_j(m,l)*Phunc |
959 |
+ |
|
960 |
+ |
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
961 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
962 |
+ |
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
963 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
964 |
+ |
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
965 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
966 |
+ |
|
967 |
+ |
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
968 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
969 |
+ |
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
970 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
971 |
+ |
dsigmajduz = dsigmajduz + plm_j(m,l)* dPhuncdUz + & |
972 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
973 |
+ |
|
974 |
|
end do |
975 |
|
|
976 |
|
do lm = 1, ShapeMap%Shapes(st2)%nRangeFuncs |
984 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
985 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
986 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
987 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
987 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
988 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
989 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
990 |
|
else |
997 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
998 |
|
endif |
999 |
|
|
1000 |
< |
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 |
1000 |
> |
s_j = s_j + plm_j(m,l)*Phunc |
1001 |
|
|
1002 |
+ |
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
1003 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
1004 |
+ |
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
1005 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
1006 |
+ |
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
1007 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
1008 |
+ |
|
1009 |
+ |
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
1010 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
1011 |
+ |
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
1012 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
1013 |
+ |
dsjduz = dsjduz + plm_j(m,l)* dPhuncdUz + & |
1014 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
1015 |
+ |
|
1016 |
|
end do |
1017 |
|
|
1018 |
|
do lm = 1, ShapeMap%Shapes(st2)%nStrengthFuncs |
1039 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
1040 |
|
endif |
1041 |
|
|
1042 |
< |
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 |
1042 |
> |
! write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
1043 |
|
|
1044 |
+ |
eps_j = eps_j + plm_j(m,l)*Phunc |
1045 |
+ |
|
1046 |
+ |
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
1047 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
1048 |
+ |
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
1049 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
1050 |
+ |
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
1051 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
1052 |
+ |
|
1053 |
+ |
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
1054 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
1055 |
+ |
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
1056 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
1057 |
+ |
depsjduz = depsjduz + plm_j(m,l)* dPhuncdUz + & |
1058 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
1059 |
+ |
|
1060 |
|
end do |
1061 |
|
|
1062 |
|
endif |
1064 |
|
! phew, now let's assemble the potential energy: |
1065 |
|
|
1066 |
|
sigma = 0.5*(sigma_i + sigma_j) |
1067 |
< |
|
1067 |
> |
! write(*,*) sigma_i, ' = sigma_i; ', sigma_j, ' = sigma_j' |
1068 |
|
dsigmadxi = 0.5*dsigmaidx |
1069 |
|
dsigmadyi = 0.5*dsigmaidy |
1070 |
|
dsigmadzi = 0.5*dsigmaidz |
1096 |
|
dsduzj = 0.5*dsjduz |
1097 |
|
|
1098 |
|
eps = sqrt(eps_i * eps_j) |
1099 |
+ |
!!$ write(*,*) 'dsidu = ', dsidux, dsiduy, dsiduz |
1100 |
+ |
!!$ write(*,*) 'dsigidu = ', dsigmaidux, dsigmaiduy, dsigmaiduz |
1101 |
+ |
!!$ write(*,*) sigma_j, ' is sigma j; ', s_j, ' is s j; ', eps_j, ' is eps j' |
1102 |
+ |
depsdxi = eps_j * depsidx / (2.0_dp * eps) |
1103 |
+ |
depsdyi = eps_j * depsidy / (2.0_dp * eps) |
1104 |
+ |
depsdzi = eps_j * depsidz / (2.0_dp * eps) |
1105 |
+ |
depsduxi = eps_j * depsidux / (2.0_dp * eps) |
1106 |
+ |
depsduyi = eps_j * depsiduy / (2.0_dp * eps) |
1107 |
+ |
depsduzi = eps_j * depsiduz / (2.0_dp * eps) |
1108 |
|
|
1109 |
< |
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
1110 |
< |
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
1111 |
< |
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
1112 |
< |
depsduxi = eps_j * depsidux / (2.0d0 * eps) |
1113 |
< |
depsduyi = eps_j * depsiduy / (2.0d0 * eps) |
1114 |
< |
depsduzi = eps_j * depsiduz / (2.0d0 * eps) |
1109 |
> |
depsdxj = eps_i * depsjdx / (2.0_dp * eps) |
1110 |
> |
depsdyj = eps_i * depsjdy / (2.0_dp * eps) |
1111 |
> |
depsdzj = eps_i * depsjdz / (2.0_dp * eps) |
1112 |
> |
depsduxj = eps_i * depsjdux / (2.0_dp * eps) |
1113 |
> |
depsduyj = eps_i * depsjduy / (2.0_dp * eps) |
1114 |
> |
depsduzj = eps_i * depsjduz / (2.0_dp * eps) |
1115 |
|
|
1116 |
< |
depsdxj = eps_i * depsjdx / (2.0d0 * eps) |
1117 |
< |
depsdyj = eps_i * depsjdy / (2.0d0 * eps) |
1118 |
< |
depsdzj = eps_i * depsjdz / (2.0d0 * eps) |
1119 |
< |
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
1120 |
< |
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
1121 |
< |
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
1122 |
< |
|
1116 |
> |
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
1117 |
> |
|
1118 |
> |
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
1119 |
> |
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
1120 |
> |
!!$ |
1121 |
> |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
1122 |
> |
|
1123 |
|
rtdenom = rij-sigma+s |
1124 |
|
rt = s / rtdenom |
1125 |
|
|
1126 |
< |
drtdxi = (dsdxi + rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
1127 |
< |
drtdyi = (dsdyi + rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
1128 |
< |
drtdzi = (dsdzi + rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
1129 |
< |
drtduxi = (dsduxi + rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
1130 |
< |
drtduyi = (dsduyi + rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
1131 |
< |
drtduzi = (dsduzi + rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
1132 |
< |
drtdxj = (dsdxj + rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
1133 |
< |
drtdyj = (dsdyj + rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
1134 |
< |
drtdzj = (dsdzj + rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
1135 |
< |
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
1136 |
< |
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
1137 |
< |
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
1138 |
< |
|
1126 |
> |
drtdxi = (dsdxi - rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
1127 |
> |
drtdyi = (dsdyi - rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
1128 |
> |
drtdzi = (dsdzi - rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
1129 |
> |
drtduxi = (dsduxi - rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
1130 |
> |
drtduyi = (dsduyi - rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
1131 |
> |
drtduzi = (dsduzi - rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
1132 |
> |
drtdxj = (dsdxj - rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
1133 |
> |
drtdyj = (dsdyj - rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
1134 |
> |
drtdzj = (dsdzj - rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
1135 |
> |
drtduxj = (dsduxj - rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
1136 |
> |
drtduyj = (dsduyj - rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
1137 |
> |
drtduzj = (dsduzj - rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
1138 |
> |
|
1139 |
> |
!!$ write(*,*) 'drtd_i = ', drtdxi, drtdyi, drtdzi |
1140 |
> |
!!$ write(*,*) 'drtdu_j = ', drtduxj, drtduyj, drtduzj |
1141 |
> |
|
1142 |
|
rt2 = rt*rt |
1143 |
|
rt3 = rt2*rt |
1144 |
|
rt5 = rt2*rt3 |
1147 |
|
rt12 = rt6*rt6 |
1148 |
|
rt126 = rt12 - rt6 |
1149 |
|
|
1150 |
+ |
pot_temp = 4.0_dp * eps * rt126 |
1151 |
+ |
|
1152 |
+ |
vpair = vpair + pot_temp |
1153 |
|
if (do_pot) then |
1154 |
|
#ifdef IS_MPI |
1155 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*rt126*sw |
1156 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*rt126*sw |
1155 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5_dp*pot_temp*sw |
1156 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5_dp*pot_temp*sw |
1157 |
|
#else |
1158 |
< |
pot = pot + 4.0d0*eps*rt126*sw |
1158 |
> |
pot = pot + pot_temp*sw |
1159 |
|
#endif |
1160 |
|
endif |
1012 |
– |
|
1013 |
– |
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
1014 |
– |
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
1015 |
– |
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
1016 |
– |
dvduxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxi + 4.0d0*depsduxi*rt126 |
1017 |
– |
dvduyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyi + 4.0d0*depsduyi*rt126 |
1018 |
– |
dvduzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzi + 4.0d0*depsduzi*rt126 |
1161 |
|
|
1162 |
< |
dvdxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxj + 4.0d0*depsdxj*rt126 |
1021 |
< |
dvdyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyj + 4.0d0*depsdyj*rt126 |
1022 |
< |
dvdzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzj + 4.0d0*depsdzj*rt126 |
1023 |
< |
dvduxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxj + 4.0d0*depsduxj*rt126 |
1024 |
< |
dvduyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyj + 4.0d0*depsduyj*rt126 |
1025 |
< |
dvduzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzj + 4.0d0*depsduzj*rt126 |
1162 |
> |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
1163 |
|
|
1164 |
+ |
dvdxi = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtdxi + 4.0_dp*depsdxi*rt126 |
1165 |
+ |
dvdyi = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtdyi + 4.0_dp*depsdyi*rt126 |
1166 |
+ |
dvdzi = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtdzi + 4.0_dp*depsdzi*rt126 |
1167 |
+ |
dvduxi = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtduxi + 4.0_dp*depsduxi*rt126 |
1168 |
+ |
dvduyi = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtduyi + 4.0_dp*depsduyi*rt126 |
1169 |
+ |
dvduzi = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtduzi + 4.0_dp*depsduzi*rt126 |
1170 |
+ |
|
1171 |
+ |
dvdxj = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtdxj + 4.0_dp*depsdxj*rt126 |
1172 |
+ |
dvdyj = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtdyj + 4.0_dp*depsdyj*rt126 |
1173 |
+ |
dvdzj = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtdzj + 4.0_dp*depsdzj*rt126 |
1174 |
+ |
dvduxj = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtduxj + 4.0_dp*depsduxj*rt126 |
1175 |
+ |
dvduyj = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtduyj + 4.0_dp*depsduyj*rt126 |
1176 |
+ |
dvduzj = 24.0_dp*eps*(2.0_dp*rt11 - rt5)*drtduzj + 4.0_dp*depsduzj*rt126 |
1177 |
+ |
!!$ write(*,*) 'drtduxi = ', drtduxi, ' depsduxi = ', depsduxi |
1178 |
|
! do the torques first since they are easy: |
1179 |
|
! remember that these are still in the body fixed axes |
1180 |
|
|
1181 |
< |
txi = dvduxi * sw |
1182 |
< |
tyi = dvduyi * sw |
1183 |
< |
tzi = dvduzi * sw |
1181 |
> |
txi = 0.0_dp |
1182 |
> |
tyi = 0.0_dp |
1183 |
> |
tzi = 0.0_dp |
1184 |
|
|
1185 |
< |
txj = dvduxj * sw |
1186 |
< |
tyj = dvduyj * sw |
1187 |
< |
tzj = dvduzj * sw |
1185 |
> |
txj = 0.0_dp |
1186 |
> |
tyj = 0.0_dp |
1187 |
> |
tzj = 0.0_dp |
1188 |
|
|
1189 |
+ |
txi = (dvduyi - dvduzi) * sw |
1190 |
+ |
tyi = (dvduzi - dvduxi) * sw |
1191 |
+ |
tzi = (dvduxi - dvduyi) * sw |
1192 |
+ |
|
1193 |
+ |
txj = (dvduyj - dvduzj) * sw |
1194 |
+ |
tyj = (dvduzj - dvduxj) * sw |
1195 |
+ |
tzj = (dvduxj - dvduyj) * sw |
1196 |
+ |
|
1197 |
+ |
!!$ txi = dvduxi * sw |
1198 |
+ |
!!$ tyi = dvduyi * sw |
1199 |
+ |
!!$ tzi = dvduzi * sw |
1200 |
+ |
!!$ |
1201 |
+ |
!!$ txj = dvduxj * sw |
1202 |
+ |
!!$ tyj = dvduyj * sw |
1203 |
+ |
!!$ tzj = dvduzj * sw |
1204 |
+ |
|
1205 |
+ |
write(*,*) 't1 = ', txi, tyi, tzi |
1206 |
+ |
write(*,*) 't2 = ', txj, tyj, tzj |
1207 |
+ |
|
1208 |
|
! go back to lab frame using transpose of rotation matrix: |
1209 |
< |
|
1209 |
> |
|
1210 |
|
#ifdef IS_MPI |
1211 |
|
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
1212 |
|
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
1214 |
|
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
1215 |
|
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
1216 |
|
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
1217 |
< |
|
1217 |
> |
|
1218 |
|
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
1219 |
|
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
1220 |
|
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
1221 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1221 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1222 |
|
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
1223 |
|
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
1224 |
|
#else |
1225 |
|
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
1226 |
|
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
1227 |
|
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
1228 |
< |
|
1228 |
> |
|
1229 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
1230 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
1231 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
1232 |
+ |
|
1233 |
|
#endif |
1234 |
|
! Now, on to the forces: |
1235 |
< |
|
1235 |
> |
|
1236 |
|
! first rotate the i terms back into the lab frame: |
1066 |
– |
|
1067 |
– |
fxi = dvdxi * sw |
1068 |
– |
fyi = dvdyi * sw |
1069 |
– |
fzi = dvdzi * sw |
1237 |
|
|
1238 |
< |
fxj = dvdxj * sw |
1239 |
< |
fyj = dvdyj * sw |
1240 |
< |
fzj = dvdzj * sw |
1238 |
> |
fxi = -dvdxi * sw |
1239 |
> |
fyi = -dvdyi * sw |
1240 |
> |
fzi = -dvdzi * sw |
1241 |
|
|
1242 |
+ |
fxj = -dvdxj * sw |
1243 |
+ |
fyj = -dvdyj * sw |
1244 |
+ |
fzj = -dvdzj * sw |
1245 |
+ |
|
1246 |
+ |
|
1247 |
|
#ifdef IS_MPI |
1248 |
|
fxii = a_Row(1,atom1)*fxi + a_Row(4,atom1)*fyi + a_Row(7,atom1)*fzi |
1249 |
|
fyii = a_Row(2,atom1)*fxi + a_Row(5,atom1)*fyi + a_Row(8,atom1)*fzi |
1256 |
|
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
1257 |
|
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
1258 |
|
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
1259 |
< |
|
1259 |
> |
|
1260 |
|
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
1261 |
|
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
1262 |
|
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
1265 |
|
fxij = -fxii |
1266 |
|
fyij = -fyii |
1267 |
|
fzij = -fzii |
1268 |
< |
|
1268 |
> |
|
1269 |
|
fxji = -fxjj |
1270 |
|
fyji = -fyjj |
1271 |
|
fzji = -fzjj |
1272 |
|
|
1273 |
< |
fxradial = fxii + fxji |
1274 |
< |
fyradial = fyii + fyji |
1275 |
< |
fzradial = fzii + fzji |
1276 |
< |
|
1273 |
> |
fxradial = (fxii + fxji) |
1274 |
> |
fyradial = (fyii + fyji) |
1275 |
> |
fzradial = (fzii + fzji) |
1276 |
> |
!!$ write(*,*) fxradial, ' is fxrad; ', fyradial, ' is fyrad; ', fzradial, 'is fzrad' |
1277 |
|
#ifdef IS_MPI |
1278 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
1279 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
1280 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
1281 |
< |
|
1281 |
> |
|
1282 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
1283 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
1284 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
1286 |
|
f(1,atom1) = f(1,atom1) + fxradial |
1287 |
|
f(2,atom1) = f(2,atom1) + fyradial |
1288 |
|
f(3,atom1) = f(3,atom1) + fzradial |
1289 |
< |
|
1289 |
> |
|
1290 |
|
f(1,atom2) = f(1,atom2) - fxradial |
1291 |
|
f(2,atom2) = f(2,atom2) - fyradial |
1292 |
|
f(3,atom2) = f(3,atom2) - fzradial |
1299 |
|
id1 = atom1 |
1300 |
|
id2 = atom2 |
1301 |
|
#endif |
1302 |
< |
|
1302 |
> |
|
1303 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1304 |
< |
|
1304 |
> |
|
1305 |
|
fpair(1) = fpair(1) + fxradial |
1306 |
|
fpair(2) = fpair(2) + fyradial |
1307 |
|
fpair(3) = fpair(3) + fzradial |
1308 |
< |
|
1308 |
> |
|
1309 |
|
endif |
1310 |
< |
|
1310 |
> |
|
1311 |
|
end subroutine do_shape_pair |
1312 |
< |
|
1313 |
< |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1314 |
< |
|
1312 |
> |
|
1313 |
> |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1314 |
> |
|
1315 |
|
! Purpose: Compute the associated Legendre functions |
1316 |
|
! Plm(x) and their derivatives Plm'(x) |
1317 |
|
! Input : x --- Argument of Plm(x) |
1327 |
|
! |
1328 |
|
! The original Fortran77 codes can be found here: |
1329 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1330 |
< |
|
1331 |
< |
real (kind=8), intent(in) :: x |
1330 |
> |
|
1331 |
> |
real (kind=dp), intent(in) :: x |
1332 |
|
integer, intent(in) :: l, m, lmax |
1333 |
< |
real (kind=8), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1333 |
> |
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1334 |
|
integer :: i, j, ls |
1335 |
< |
real (kind=8) :: xq, xs |
1335 |
> |
real (kind=dp) :: xq, xs |
1336 |
|
|
1337 |
|
! zero out both arrays: |
1338 |
|
DO I = 0, m |
1339 |
|
DO J = 0, l |
1340 |
< |
PLM(J,I) = 0.0D0 |
1341 |
< |
DLM(J,I) = 0.0D0 |
1340 |
> |
PLM(J,I) = 0.0_dp |
1341 |
> |
DLM(J,I) = 0.0_dp |
1342 |
|
end DO |
1343 |
|
end DO |
1344 |
|
|
1345 |
|
! start with 0,0: |
1346 |
< |
PLM(0,0) = 1.0D0 |
1347 |
< |
|
1346 |
> |
PLM(0,0) = 1.0_DP |
1347 |
> |
|
1348 |
|
! x = +/- 1 functions are easy: |
1349 |
< |
IF (abs(X).EQ.1.0D0) THEN |
1349 |
> |
IF (abs(X).EQ.1.0_DP) THEN |
1350 |
|
DO I = 1, m |
1351 |
|
PLM(0, I) = X**I |
1352 |
< |
DLM(0, I) = 0.5D0*I*(I+1.0D0)*X**(I+1) |
1352 |
> |
DLM(0, I) = 0.5_DP*I*(I+1.0_DP)*X**(I+1) |
1353 |
|
end DO |
1354 |
|
DO J = 1, m |
1355 |
|
DO I = 1, l |
1356 |
|
IF (I.EQ.1) THEN |
1357 |
|
DLM(I, J) = 1.0D+300 |
1358 |
|
ELSE IF (I.EQ.2) THEN |
1359 |
< |
DLM(I, J) = -0.25D0*(J+2)*(J+1)*J*(J-1)*X**(J+1) |
1359 |
> |
DLM(I, J) = -0.25_DP*(J+2)*(J+1)*J*(J-1)*X**(J+1) |
1360 |
|
ENDIF |
1361 |
|
end DO |
1362 |
|
end DO |
1364 |
|
ENDIF |
1365 |
|
|
1366 |
|
LS = 1 |
1367 |
< |
IF (abs(X).GT.1.0D0) LS = -1 |
1368 |
< |
XQ = sqrt(LS*(1.0D0-X*X)) |
1369 |
< |
XS = LS*(1.0D0-X*X) |
1367 |
> |
IF (abs(X).GT.1.0_DP) LS = -1 |
1368 |
> |
XQ = sqrt(LS*(1.0_DP-X*X)) |
1369 |
> |
XS = LS*(1.0_DP-X*X) |
1370 |
|
|
1371 |
|
DO I = 1, l |
1372 |
< |
PLM(I, I) = -LS*(2.0D0*I-1.0D0)*XQ*PLM(I-1, I-1) |
1372 |
> |
PLM(I, I) = -LS*(2.0_DP*I-1.0_DP)*XQ*PLM(I-1, I-1) |
1373 |
|
enddo |
1374 |
< |
|
1374 |
> |
|
1375 |
|
DO I = 0, l |
1376 |
< |
PLM(I, I+1)=(2.0D0*I+1.0D0)*X*PLM(I, I) |
1376 |
> |
PLM(I, I+1)=(2.0_DP*I+1.0_DP)*X*PLM(I, I) |
1377 |
|
enddo |
1378 |
< |
|
1378 |
> |
|
1379 |
|
DO I = 0, l |
1380 |
|
DO J = I+2, m |
1381 |
< |
PLM(I, J)=((2.0D0*J-1.0D0)*X*PLM(I,J-1) - & |
1382 |
< |
(I+J-1.0D0)*PLM(I,J-2))/(J-I) |
1381 |
> |
PLM(I, J)=((2.0_DP*J-1.0_DP)*X*PLM(I,J-1) - & |
1382 |
> |
(I+J-1.0_DP)*PLM(I,J-2))/(J-I) |
1383 |
|
end DO |
1384 |
|
end DO |
1385 |
< |
|
1386 |
< |
DLM(0, 0)=0.0D0 |
1215 |
< |
|
1385 |
> |
|
1386 |
> |
DLM(0, 0)=0.0_DP |
1387 |
|
DO J = 1, m |
1388 |
|
DLM(0, J)=LS*J*(PLM(0,J-1)-X*PLM(0,J))/XS |
1389 |
|
end DO |
1390 |
< |
|
1390 |
> |
|
1391 |
|
DO I = 1, l |
1392 |
|
DO J = I, m |
1393 |
< |
DLM(I,J) = LS*I*X*PLM(I, J)/XS + (J+I)*(J-I+1.0D0)/XQ*PLM(I-1, J) |
1393 |
> |
DLM(I,J) = LS*I*X*PLM(I, J)/XS + (J+I)*(J-I+1.0_DP)/XQ*PLM(I-1, J) |
1394 |
|
end DO |
1395 |
|
end DO |
1396 |
< |
|
1396 |
> |
|
1397 |
|
RETURN |
1398 |
|
END SUBROUTINE Associated_Legendre |
1399 |
|
|
1400 |
|
|
1401 |
< |
subroutine Orthogonal_Polynomial(x, m, function_type, pl, dpl) |
1402 |
< |
|
1401 |
> |
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1402 |
> |
|
1403 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1404 |
|
! or Ln(x) or Hn(x), and their derivatives |
1405 |
|
! Input : function_type --- Function code |
1418 |
|
! |
1419 |
|
! The original Fortran77 codes can be found here: |
1420 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1421 |
< |
|
1421 |
> |
|
1422 |
|
real(kind=8), intent(in) :: x |
1423 |
< |
integer, intent(in):: m |
1423 |
> |
integer, intent(in):: m, mmax |
1424 |
|
integer, intent(in):: function_type |
1425 |
< |
real(kind=8), dimension(0:m), intent(inout) :: pl, dpl |
1426 |
< |
|
1425 |
> |
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1426 |
> |
|
1427 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1428 |
|
integer :: k |
1429 |
|
|
1430 |
< |
A = 2.0D0 |
1431 |
< |
B = 0.0D0 |
1432 |
< |
C = 1.0D0 |
1433 |
< |
Y0 = 1.0D0 |
1434 |
< |
Y1 = 2.0D0*X |
1435 |
< |
DY0 = 0.0D0 |
1436 |
< |
DY1 = 2.0D0 |
1437 |
< |
PL(0) = 1.0D0 |
1438 |
< |
PL(1) = 2.0D0*X |
1439 |
< |
DPL(0) = 0.0D0 |
1440 |
< |
DPL(1) = 2.0D0 |
1430 |
> |
A = 2.0_DP |
1431 |
> |
B = 0.0_DP |
1432 |
> |
C = 1.0_DP |
1433 |
> |
Y0 = 1.0_DP |
1434 |
> |
Y1 = 2.0_DP*X |
1435 |
> |
DY0 = 0.0_DP |
1436 |
> |
DY1 = 2.0_DP |
1437 |
> |
PL(0) = 1.0_DP |
1438 |
> |
PL(1) = 2.0_DP*X |
1439 |
> |
DPL(0) = 0.0_DP |
1440 |
> |
DPL(1) = 2.0_DP |
1441 |
|
IF (function_type.EQ.CHEBYSHEV_TN) THEN |
1442 |
|
Y1 = X |
1443 |
< |
DY1 = 1.0D0 |
1443 |
> |
DY1 = 1.0_DP |
1444 |
|
PL(1) = X |
1445 |
< |
DPL(1) = 1.0D0 |
1445 |
> |
DPL(1) = 1.0_DP |
1446 |
|
ELSE IF (function_type.EQ.LAGUERRE) THEN |
1447 |
< |
Y1 = 1.0D0-X |
1448 |
< |
DY1 = -1.0D0 |
1449 |
< |
PL(1) = 1.0D0-X |
1450 |
< |
DPL(1) = -1.0D0 |
1447 |
> |
Y1 = 1.0_DP-X |
1448 |
> |
DY1 = -1.0_DP |
1449 |
> |
PL(1) = 1.0_DP-X |
1450 |
> |
DPL(1) = -1.0_DP |
1451 |
|
ENDIF |
1452 |
|
DO K = 2, m |
1453 |
|
IF (function_type.EQ.LAGUERRE) THEN |
1454 |
< |
A = -1.0D0/K |
1455 |
< |
B = 2.0D0+A |
1456 |
< |
C = 1.0D0+A |
1454 |
> |
A = -1.0_DP/K |
1455 |
> |
B = 2.0_DP+A |
1456 |
> |
C = 1.0_DP+A |
1457 |
|
ELSE IF (function_type.EQ.HERMITE) THEN |
1458 |
< |
C = 2.0D0*(K-1.0D0) |
1458 |
> |
C = 2.0_DP*(K-1.0_DP) |
1459 |
|
ENDIF |
1460 |
|
YN = (A*X+B)*Y1-C*Y0 |
1461 |
|
DYN = A*Y1+(A*X+B)*DY1-C*DY0 |
1466 |
|
DY0 = DY1 |
1467 |
|
DY1 = DYN |
1468 |
|
end DO |
1469 |
+ |
|
1470 |
+ |
|
1471 |
|
RETURN |
1472 |
< |
|
1472 |
> |
|
1473 |
|
end subroutine Orthogonal_Polynomial |
1301 |
– |
|
1302 |
– |
end module shapes |
1474 |
|
|
1475 |
< |
subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
1476 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
1306 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1307 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1308 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1309 |
< |
myAtid, status) |
1475 |
> |
subroutine deallocateShapes(this) |
1476 |
> |
type(Shape), pointer :: this |
1477 |
|
|
1478 |
< |
use definitions |
1479 |
< |
use shapes, only: newShapeType |
1480 |
< |
|
1481 |
< |
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) |
1478 |
> |
if (associated( this%ContactFuncLValue)) then |
1479 |
> |
deallocate(this%ContactFuncLValue) |
1480 |
> |
this%ContactFuncLValue => null() |
1481 |
> |
end if |
1482 |
|
|
1483 |
< |
return |
1484 |
< |
end subroutine makeShape |
1483 |
> |
if (associated( this%ContactFuncMValue)) then |
1484 |
> |
deallocate( this%ContactFuncMValue) |
1485 |
> |
this%ContactFuncMValue => null() |
1486 |
> |
end if |
1487 |
> |
if (associated( this%ContactFunctionType)) then |
1488 |
> |
deallocate(this%ContactFunctionType) |
1489 |
> |
this%ContactFunctionType => null() |
1490 |
> |
end if |
1491 |
|
|
1492 |
< |
subroutine completeShapeFF(status) |
1492 |
> |
if (associated( this%ContactFuncCoefficient)) then |
1493 |
> |
deallocate(this%ContactFuncCoefficient) |
1494 |
> |
this%ContactFuncCoefficient => null() |
1495 |
> |
end if |
1496 |
|
|
1497 |
< |
use shapes, only: complete_Shape_FF |
1497 |
> |
if (associated( this%RangeFuncLValue)) then |
1498 |
> |
deallocate(this%RangeFuncLValue) |
1499 |
> |
this%RangeFuncLValue => null() |
1500 |
> |
end if |
1501 |
> |
if (associated( this%RangeFuncMValue)) then |
1502 |
> |
deallocate( this%RangeFuncMValue) |
1503 |
> |
this%RangeFuncMValue => null() |
1504 |
> |
end if |
1505 |
|
|
1506 |
< |
integer, intent(out) :: status |
1507 |
< |
integer :: myStatus |
1506 |
> |
if (associated( this%RangeFunctionType)) then |
1507 |
> |
deallocate( this%RangeFunctionType) |
1508 |
> |
this%RangeFunctionType => null() |
1509 |
> |
end if |
1510 |
> |
if (associated( this%RangeFuncCoefficient)) then |
1511 |
> |
deallocate(this%RangeFuncCoefficient) |
1512 |
> |
this%RangeFuncCoefficient => null() |
1513 |
> |
end if |
1514 |
|
|
1515 |
< |
myStatus = 0 |
1515 |
> |
if (associated( this%StrengthFuncLValue)) then |
1516 |
> |
deallocate(this%StrengthFuncLValue) |
1517 |
> |
this%StrengthFuncLValue => null() |
1518 |
> |
end if |
1519 |
|
|
1520 |
< |
call complete_Shape_FF(myStatus) |
1520 |
> |
if (associated( this%StrengthFuncMValue )) then |
1521 |
> |
deallocate(this%StrengthFuncMValue) |
1522 |
> |
this%StrengthFuncMValue => null() |
1523 |
> |
end if |
1524 |
|
|
1525 |
< |
status = myStatus |
1525 |
> |
if(associated( this%StrengthFunctionType)) then |
1526 |
> |
deallocate(this%StrengthFunctionType) |
1527 |
> |
this%StrengthFunctionType => null() |
1528 |
> |
end if |
1529 |
> |
if (associated( this%StrengthFuncCoefficient )) then |
1530 |
> |
deallocate(this%StrengthFuncCoefficient) |
1531 |
> |
this%StrengthFuncCoefficient => null() |
1532 |
> |
end if |
1533 |
> |
end subroutine deallocateShapes |
1534 |
|
|
1535 |
< |
return |
1536 |
< |
end subroutine completeShapeFF |
1535 |
> |
subroutine destroyShapeTypes |
1536 |
> |
integer :: i |
1537 |
> |
type(Shape), pointer :: thisShape |
1538 |
|
|
1539 |
+ |
! First walk through and kill the shape |
1540 |
+ |
do i = 1,ShapeMap%n_shapes |
1541 |
+ |
thisShape => ShapeMap%Shapes(i) |
1542 |
+ |
call deallocateShapes(thisShape) |
1543 |
+ |
end do |
1544 |
+ |
|
1545 |
+ |
! set shape map to starting values |
1546 |
+ |
ShapeMap%n_shapes = 0 |
1547 |
+ |
ShapeMap%currentShape = 0 |
1548 |
+ |
|
1549 |
+ |
if (associated(ShapeMap%Shapes)) then |
1550 |
+ |
deallocate(ShapeMap%Shapes) |
1551 |
+ |
ShapeMap%Shapes => null() |
1552 |
+ |
end if |
1553 |
+ |
|
1554 |
+ |
if (associated(ShapeMap%atidToShape)) then |
1555 |
+ |
deallocate(ShapeMap%atidToShape) |
1556 |
+ |
ShapeMap%atidToShape => null() |
1557 |
+ |
end if |
1558 |
+ |
|
1559 |
+ |
|
1560 |
+ |
end subroutine destroyShapeTypes |
1561 |
+ |
|
1562 |
+ |
|
1563 |
+ |
end module shapes |