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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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!! This Module Calculates forces due to SSD potential and VDW interactions |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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|
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!! @author Matthew Meineke |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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!! @version $Id: sticky.F90,v 1.1 2004-10-20 04:02:48 gezelter Exp $, $Date: 2004-10-20 04:02:48 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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!! @version $Id: sticky.F90,v 1.3 2005-01-12 22:40:45 gezelter Exp $, $Date: 2005-01-12 22:40:45 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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< |
module sticky_pair |
55 |
> |
module sticky |
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|
57 |
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use force_globals |
58 |
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use definitions |
59 |
+ |
use atype_module |
60 |
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use vector_class |
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use simulation |
62 |
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use status |
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#ifdef IS_MPI |
64 |
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use mpiSimulation |
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#endif |
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|
66 |
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implicit none |
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|
68 |
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PRIVATE |
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|
70 |
< |
logical, save :: sticky_initialized = .false. |
28 |
< |
real( kind = dp ), save :: SSD_w0 = 0.0_dp |
29 |
< |
real( kind = dp ), save :: SSD_v0 = 0.0_dp |
30 |
< |
real( kind = dp ), save :: SSD_v0p = 0.0_dp |
31 |
< |
real( kind = dp ), save :: SSD_rl = 0.0_dp |
32 |
< |
real( kind = dp ), save :: SSD_ru = 0.0_dp |
33 |
< |
real( kind = dp ), save :: SSD_rlp = 0.0_dp |
34 |
< |
real( kind = dp ), save :: SSD_rup = 0.0_dp |
35 |
< |
real( kind = dp ), save :: SSD_rbig = 0.0_dp |
36 |
< |
|
37 |
< |
public :: check_sticky_FF |
38 |
< |
public :: set_sticky_params |
70 |
> |
public :: newStickyType |
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public :: do_sticky_pair |
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|
73 |
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|
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type :: StickyList |
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integer :: c_ident |
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real( kind = dp ) :: w0 = 0.0_dp |
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real( kind = dp ) :: v0 = 0.0_dp |
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real( kind = dp ) :: v0p = 0.0_dp |
79 |
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real( kind = dp ) :: rl = 0.0_dp |
80 |
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real( kind = dp ) :: ru = 0.0_dp |
81 |
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real( kind = dp ) :: rlp = 0.0_dp |
82 |
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real( kind = dp ) :: rup = 0.0_dp |
83 |
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real( kind = dp ) :: rbig = 0.0_dp |
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end type StickyList |
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|
86 |
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type(StickyList), dimension(:),allocatable :: StickyMap |
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|
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contains |
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|
90 |
< |
subroutine check_sticky_FF(status) |
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integer :: status |
45 |
< |
status = -1 |
46 |
< |
if (sticky_initialized) status = 0 |
47 |
< |
return |
48 |
< |
end subroutine check_sticky_FF |
90 |
> |
subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
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|
92 |
< |
subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & |
93 |
< |
sticky_rl, sticky_ru, sticky_rlp, sticky_rup) |
92 |
> |
integer, intent(in) :: c_ident |
93 |
> |
integer, intent(inout) :: isError |
94 |
> |
real( kind = dp ), intent(in) :: w0, v0, v0p |
95 |
> |
real( kind = dp ), intent(in) :: rl, ru |
96 |
> |
real( kind = dp ), intent(in) :: rlp, rup |
97 |
> |
integer :: nATypes, myATID |
98 |
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|
53 |
– |
real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p |
54 |
– |
real( kind = dp ), intent(in) :: sticky_rl, sticky_ru |
55 |
– |
real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup |
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|
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isError = 0 |
101 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
102 |
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|
103 |
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!! Be simple-minded and assume that we need a StickyMap that |
104 |
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!! is the same size as the total number of atom types |
105 |
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|
106 |
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if (.not.allocated(StickyMap)) then |
107 |
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|
108 |
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nAtypes = getSize(atypes) |
109 |
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|
110 |
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if (nAtypes == 0) then |
111 |
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isError = -1 |
112 |
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return |
113 |
+ |
end if |
114 |
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|
115 |
+ |
if (.not. allocated(StickyMap)) then |
116 |
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allocate(StickyMap(nAtypes)) |
117 |
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endif |
118 |
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|
119 |
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end if |
120 |
+ |
|
121 |
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if (myATID .gt. size(StickyMap)) then |
122 |
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isError = -1 |
123 |
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return |
124 |
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endif |
125 |
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|
126 |
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! set the values for StickyMap for this atom type: |
127 |
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|
128 |
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StickyMap(myATID)%c_ident = c_ident |
129 |
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|
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! we could pass all 5 parameters if we felt like it... |
131 |
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|
132 |
< |
SSD_w0 = sticky_w0 |
133 |
< |
SSD_v0 = sticky_v0 |
134 |
< |
SSD_v0p = sticky_v0p |
135 |
< |
SSD_rl = sticky_rl |
136 |
< |
SSD_ru = sticky_ru |
137 |
< |
SSD_rlp = sticky_rlp |
138 |
< |
SSD_rup = sticky_rup |
132 |
> |
StickyMap(myATID)%w0 = w0 |
133 |
> |
StickyMap(myATID)%v0 = v0 |
134 |
> |
StickyMap(myATID)%v0p = v0p |
135 |
> |
StickyMap(myATID)%rl = rl |
136 |
> |
StickyMap(myATID)%ru = ru |
137 |
> |
StickyMap(myATID)%rlp = rlp |
138 |
> |
StickyMap(myATID)%rup = rup |
139 |
|
|
140 |
< |
if (SSD_ru .gt. SSD_rup) then |
141 |
< |
SSD_rbig = SSD_ru |
140 |
> |
if (StickyMap(myATID)%ru .gt. StickyMap(myATID)%rup) then |
141 |
> |
StickyMap(myATID)%rbig = StickyMap(myATID)%ru |
142 |
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else |
143 |
< |
SSD_rbig = SSD_rup |
143 |
> |
StickyMap(myATID)%rbig = StickyMap(myATID)%rup |
144 |
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endif |
145 |
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|
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– |
sticky_initialized = .true. |
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return |
147 |
< |
end subroutine set_sticky_params |
147 |
> |
end subroutine newStickyType |
148 |
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|
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subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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real (kind=dp) :: radcomxi, radcomyi, radcomzi |
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real (kind=dp) :: radcomxj, radcomyj, radcomzj |
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integer :: id1, id2 |
188 |
+ |
integer :: me1, me2 |
189 |
+ |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
190 |
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|
191 |
< |
if (.not.sticky_initialized) then |
192 |
< |
write(*,*) 'Sticky forces not initialized!' |
191 |
> |
if (.not.allocated(StickyMap)) then |
192 |
> |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
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return |
194 |
+ |
end if |
195 |
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|
196 |
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#ifdef IS_MPI |
197 |
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me1 = atid_Row(atom1) |
198 |
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me2 = atid_Col(atom2) |
199 |
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#else |
200 |
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me1 = atid(atom1) |
201 |
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me2 = atid(atom2) |
202 |
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#endif |
203 |
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|
204 |
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if (me1.eq.me2) then |
205 |
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w0 = StickyMap(me1)%w0 |
206 |
+ |
v0 = StickyMap(me1)%v0 |
207 |
+ |
v0p = StickyMap(me1)%v0p |
208 |
+ |
rl = StickyMap(me1)%rl |
209 |
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ru = StickyMap(me1)%ru |
210 |
+ |
rlp = StickyMap(me1)%rlp |
211 |
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rup = StickyMap(me1)%rup |
212 |
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rbig = StickyMap(me1)%rbig |
213 |
+ |
else |
214 |
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! This is silly, but if you want 2 sticky types in your |
215 |
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! simulation, we'll let you do it with the Lorentz- |
216 |
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! Berthelot mixing rules. |
217 |
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! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
218 |
+ |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
219 |
+ |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
220 |
+ |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
221 |
+ |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
222 |
+ |
rbig = max(ru, rup) |
223 |
+ |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
224 |
+ |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
225 |
+ |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
226 |
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endif |
227 |
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|
228 |
+ |
if ( rij .LE. rbig ) then |
229 |
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|
123 |
– |
if ( rij .LE. SSD_rbig ) then |
124 |
– |
|
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r3 = r2*rij |
231 |
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r5 = r3*r2 |
232 |
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|
270 |
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yj2 = yj*yj |
271 |
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zj2 = zj*zj |
272 |
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|
273 |
< |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
273 |
> |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
274 |
|
|
275 |
|
wi = 2.0d0*(xi2-yi2)*zi / r3 |
276 |
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wj = 2.0d0*(xj2-yj2)*zj / r3 |
282 |
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zjf = zj/rij - 0.6d0 |
283 |
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zjs = zj/rij + 0.8d0 |
284 |
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|
285 |
< |
wip = zif*zif*zis*zis - SSD_w0 |
286 |
< |
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
285 |
> |
wip = zif*zif*zis*zis - w0 |
286 |
> |
wjp = zjf*zjf*zjs*zjs - w0 |
287 |
|
wp = wip + wjp |
288 |
|
|
289 |
< |
vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
289 |
> |
vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
290 |
|
if (do_pot) then |
291 |
|
#ifdef IS_MPI |
292 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
293 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
292 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
293 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
294 |
|
#else |
295 |
< |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
295 |
> |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
296 |
|
#endif |
297 |
|
endif |
298 |
|
|
334 |
|
! do the torques first since they are easy: |
335 |
|
! remember that these are still in the body fixed axes |
336 |
|
|
337 |
< |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw |
338 |
< |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw |
339 |
< |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw |
337 |
> |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
338 |
> |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
339 |
> |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
340 |
|
|
341 |
< |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw |
342 |
< |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw |
343 |
< |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw |
341 |
> |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
342 |
> |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
343 |
> |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
344 |
|
|
345 |
|
! go back to lab frame using transpose of rotation matrix: |
346 |
|
|
371 |
|
|
372 |
|
! first rotate the i terms back into the lab frame: |
373 |
|
|
374 |
< |
radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw |
375 |
< |
radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw |
376 |
< |
radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw |
374 |
> |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
375 |
> |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
376 |
> |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
377 |
|
|
378 |
< |
radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw |
379 |
< |
radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw |
380 |
< |
radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw |
378 |
> |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
379 |
> |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
380 |
> |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
381 |
|
|
382 |
|
#ifdef IS_MPI |
383 |
|
fxii = a_Row(1,atom1)*(radcomxi) + & |
431 |
|
|
432 |
|
! now assemble these with the radial-only terms: |
433 |
|
|
434 |
< |
fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji) |
435 |
< |
fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji) |
436 |
< |
fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji) |
434 |
> |
fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
435 |
> |
fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
436 |
> |
fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
437 |
|
|
438 |
|
#ifdef IS_MPI |
439 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
472 |
|
end subroutine do_sticky_pair |
473 |
|
|
474 |
|
!! calculates the switching functions and their derivatives for a given |
475 |
< |
subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
475 |
> |
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
476 |
|
|
477 |
< |
real (kind=dp), intent(in) :: r |
477 |
> |
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
478 |
|
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
479 |
|
|
480 |
|
! distances must be in angstroms |
481 |
|
|
482 |
< |
if (r.lt.SSD_rl) then |
482 |
> |
if (r.lt.rl) then |
483 |
|
s = 1.0d0 |
484 |
|
dsdr = 0.0d0 |
485 |
< |
elseif (r.gt.SSD_ru) then |
485 |
> |
elseif (r.gt.ru) then |
486 |
|
s = 0.0d0 |
487 |
|
dsdr = 0.0d0 |
488 |
|
else |
489 |
< |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
490 |
< |
((SSD_ru - SSD_rl)**3) |
491 |
< |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
489 |
> |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / & |
490 |
> |
((ru - rl)**3) |
491 |
> |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
492 |
|
endif |
493 |
|
|
494 |
< |
if (r.lt.SSD_rlp) then |
494 |
> |
if (r.lt.rlp) then |
495 |
|
sp = 1.0d0 |
496 |
|
dspdr = 0.0d0 |
497 |
< |
elseif (r.gt.SSD_rup) then |
497 |
> |
elseif (r.gt.rup) then |
498 |
|
sp = 0.0d0 |
499 |
|
dspdr = 0.0d0 |
500 |
|
else |
501 |
< |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / & |
502 |
< |
((SSD_rup - SSD_rlp)**3) |
503 |
< |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3) |
501 |
> |
sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / & |
502 |
> |
((rup - rlp)**3) |
503 |
> |
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
504 |
|
endif |
505 |
|
|
506 |
|
return |
507 |
|
end subroutine calc_sw_fnc |
508 |
< |
end module sticky_pair |
508 |
> |
end module sticky |
509 |
|
|
510 |
< |
subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & |
511 |
< |
sticky_rl, sticky_ru, sticky_rlp, sticky_rup) |
510 |
> |
subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
511 |
> |
|
512 |
|
use definitions, ONLY : dp |
513 |
< |
use sticky_pair, ONLY : module_set_sticky_params => set_sticky_params |
514 |
< |
real( kind = dp ), intent(inout) :: sticky_w0, sticky_v0, sticky_v0p |
515 |
< |
real( kind = dp ), intent(inout) :: sticky_rl, sticky_ru |
516 |
< |
real( kind = dp ), intent(inout) :: sticky_rlp, sticky_rup |
513 |
> |
use sticky, ONLY : module_newStickyType => newStickyType |
514 |
> |
|
515 |
> |
integer, intent(inout) :: c_ident, isError |
516 |
> |
real( kind = dp ), intent(inout) :: w0, v0, v0p, rl, ru, rlp, rup |
517 |
|
|
518 |
< |
call module_set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & |
519 |
< |
sticky_rl, sticky_ru, sticky_rlp, sticky_rup) |
520 |
< |
|
521 |
< |
end subroutine set_sticky_params |
518 |
> |
call module_newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, & |
519 |
> |
isError) |
520 |
> |
|
521 |
> |
end subroutine newStickyType |