ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/LJ.F90
(Generate patch)

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/LJ.F90 (file contents):
Revision 1628 by gezelter, Thu Oct 21 20:15:31 2004 UTC vs.
Revision 2189 by chuckv, Wed Apr 13 20:36:45 2005 UTC

# Line 1 | Line 1
1 + !!
2 + !! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 + !!
4 + !! The University of Notre Dame grants you ("Licensee") a
5 + !! non-exclusive, royalty free, license to use, modify and
6 + !! redistribute this software in source and binary code form, provided
7 + !! that the following conditions are met:
8 + !!
9 + !! 1. Acknowledgement of the program authors must be made in any
10 + !!    publication of scientific results based in part on use of the
11 + !!    program.  An acceptable form of acknowledgement is citation of
12 + !!    the article in which the program was described (Matthew
13 + !!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + !!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + !!    Parallel Simulation Engine for Molecular Dynamics,"
16 + !!    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + !!
18 + !! 2. Redistributions of source code must retain the above copyright
19 + !!    notice, this list of conditions and the following disclaimer.
20 + !!
21 + !! 3. Redistributions in binary form must reproduce the above copyright
22 + !!    notice, this list of conditions and the following disclaimer in the
23 + !!    documentation and/or other materials provided with the
24 + !!    distribution.
25 + !!
26 + !! This software is provided "AS IS," without a warranty of any
27 + !! kind. All express or implied conditions, representations and
28 + !! warranties, including any implied warranty of merchantability,
29 + !! fitness for a particular purpose or non-infringement, are hereby
30 + !! excluded.  The University of Notre Dame and its licensors shall not
31 + !! be liable for any damages suffered by licensee as a result of
32 + !! using, modifying or distributing the software or its
33 + !! derivatives. In no event will the University of Notre Dame or its
34 + !! licensors be liable for any lost revenue, profit or data, or for
35 + !! direct, indirect, special, consequential, incidental or punitive
36 + !! damages, however caused and regardless of the theory of liability,
37 + !! arising out of the use of or inability to use software, even if the
38 + !! University of Notre Dame has been advised of the possibility of
39 + !! such damages.
40 + !!
41 +
42 +
43   !! Calculates Long Range forces Lennard-Jones interactions.
44   !! @author Charles F. Vardeman II
45   !! @author Matthew Meineke
46 < !! @version $Id: LJ.F90,v 1.3 2004-10-21 20:15:25 gezelter Exp $, $Date: 2004-10-21 20:15:25 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $
46 > !! @version $Id: LJ.F90,v 1.10 2005-04-13 20:36:45 chuckv Exp $, $Date: 2005-04-13 20:36:45 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $
47  
48 +
49   module lj
50    use atype_module
51    use switcheroo
# Line 20 | Line 63 | module lj
63    integer, parameter :: DP = selected_real_kind(15)
64    
65    type, private :: LjType
66 <     integer :: ident
66 >     integer :: c_ident
67 >     integer :: atid
68       real(kind=dp) :: sigma
69       real(kind=dp) :: epsilon
70 +     logical :: soft_pot
71    end type LjType
72    
73    type(LjType), dimension(:), allocatable :: ParameterMap
# Line 36 | Line 81 | module lj
81       real(kind=dp)  :: tp6
82       real(kind=dp)  :: tp12
83       real(kind=dp)  :: delta
84 +     logical :: soft_pot    
85    end type MixParameters
86    
87    type(MixParameters), dimension(:,:), allocatable :: MixingMap
# Line 51 | Line 97 | module lj
97    public :: useGeometricMixing
98    public :: do_lj_pair
99    public :: newLJtype  
100 +  public :: getSigma
101 +  public :: getEpsilon
102 +  public :: destroyLJTypes
103    
104   contains
105  
106 <  subroutine newLJtype(ident, sigma, epsilon, status)
107 <    integer,intent(in) :: ident
106 >  subroutine newLJtype(c_ident, sigma, epsilon, soft_pot, status)
107 >    integer,intent(in) :: c_ident
108      real(kind=dp),intent(in) :: sigma
109      real(kind=dp),intent(in) :: epsilon
110 +    integer, intent(in) :: soft_pot
111      integer,intent(out) :: status
112 <    integer :: nAtypes
112 >    integer :: nATypes, myATID
113 >    integer, pointer :: MatchList(:) => null()
114  
115      status = 0
116      
117 <    !! Be simple-minded and assume that we need a ParameterMap that
67 <    !! is the same size as the total number of atom types
117 >    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
118  
119      if (.not.allocated(ParameterMap)) then
120        
121 +       !call getMatchingElementList(atypes, "is_LennardJones", .true., &
122 +       !     nLJTypes, MatchList)
123         nAtypes = getSize(atypes)
72 –    
124         if (nAtypes == 0) then
125            status = -1
126            return
127         end if
128 <      
128 >        
129         if (.not. allocated(ParameterMap)) then
130            allocate(ParameterMap(nAtypes))
131         endif
132 <      
132 >      
133      end if
134  
135 <    if (ident .gt. size(ParameterMap)) then
135 >    if (myATID .gt. size(ParameterMap)) then
136         status = -1
137         return
138      endif
139      
140      ! set the values for ParameterMap for this atom type:
141  
142 <    ParameterMap(ident)%ident = ident
143 <    ParameterMap(ident)%epsilon = epsilon
144 <    ParameterMap(ident)%sigma = sigma
145 <    
142 >    ParameterMap(myATID)%c_ident = c_ident
143 >    ParameterMap(myATID)%atid = myATID
144 >    ParameterMap(myATID)%epsilon = epsilon
145 >    ParameterMap(myATID)%sigma = sigma
146 >    if (soft_pot == 1) then
147 >      ParameterMap(myATID)%soft_pot = .true.
148 >    else
149 >      ParameterMap(myATID)%soft_pot = .false.
150 >    endif
151    end subroutine newLJtype
152 +
153 +  function getSigma(atid) result (s)
154 +    integer, intent(in) :: atid
155 +    integer :: localError
156 +    real(kind=dp) :: s
157      
158 +    if (.not.allocated(ParameterMap)) then
159 +       call handleError("LJ", "no ParameterMap was present before first call of getSigma!")
160 +       return
161 +    end if
162 +    
163 +    s = ParameterMap(atid)%sigma
164 +  end function getSigma
165 +
166 +  function getEpsilon(atid) result (e)
167 +    integer, intent(in) :: atid
168 +    integer :: localError
169 +    real(kind=dp) :: e
170 +    
171 +    if (.not.allocated(ParameterMap)) then
172 +       call handleError("LJ", "no ParameterMap was present before first call of getEpsilon!")
173 +       return
174 +    end if
175 +    
176 +    e = ParameterMap(atid)%epsilon
177 +  end function getEpsilon
178 +
179 +
180    subroutine setCutoffLJ(rcut, do_shift, status)
181      logical, intent(in):: do_shift
182      integer :: status, myStatus
# Line 119 | Line 202 | contains
202    end subroutine useGeometricMixing
203    
204    subroutine createMixingMap(status)
205 <    integer :: nAtypes
205 >    integer :: nATIDs
206      integer :: status
207      integer :: i
208      integer :: j
209      real ( kind = dp ) :: Sigma_i, Sigma_j
210      real ( kind = dp ) :: Epsilon_i, Epsilon_j
211      real ( kind = dp ) :: rcut6
212 +    logical :: i_is_LJ, j_is_LJ
213  
214      status = 0
215 +
216 +    if (.not. allocated(ParameterMap)) then
217 +       call handleError("LJ", "no ParameterMap was present before call of createMixingMap!")
218 +       status = -1
219 +       return
220 +    endif
221      
222 <    nAtypes = size(ParameterMap)
222 >    nATIDs = size(ParameterMap)
223      
224 <    if (nAtypes == 0) then
224 >    if (nATIDs == 0) then
225         status = -1
226         return
227      end if
228  
229 +    if (.not. allocated(MixingMap)) then
230 +       allocate(MixingMap(nATIDs, nATIDs))
231 +    endif
232 +
233      if (.not.have_rcut) then
234         status = -1
235         return
236      endif
237 <    
144 <    if (.not. allocated(MixingMap)) then
145 <       allocate(MixingMap(nAtypes, nAtypes))
146 <    endif
147 <    
237 >        
238      rcut6 = LJ_rcut**6
239      
240      ! This loops through all atypes, even those that don't support LJ forces.
241 <    do i = 1, nAtypes
242 <      
243 <       Epsilon_i = ParameterMap(i)%epsilon
244 <       Sigma_i = ParameterMap(i)%sigma
245 <      
156 <       ! do self mixing rule
157 <       MixingMap(i,i)%sigma   = Sigma_i          
158 <       MixingMap(i,i)%sigma6  = Sigma_i ** 6          
159 <       MixingMap(i,i)%tp6     = (MixingMap(i,i)%sigma6)/rcut6          
160 <       MixingMap(i,i)%tp12    = (MixingMap(i,i)%tp6) ** 2
161 <       MixingMap(i,i)%epsilon = Epsilon_i          
162 <       MixingMap(i,i)%delta   = -4.0_DP * MixingMap(i,i)%epsilon * &
163 <            (MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6)
164 <      
165 <       do j = i + 1, nAtypes
241 >    do i = 1, nATIDs
242 >       call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
243 >       if (i_is_LJ) then
244 >          Epsilon_i = ParameterMap(i)%epsilon
245 >          Sigma_i = ParameterMap(i)%sigma
246            
247 <          Epsilon_j = ParameterMap(j)%epsilon
248 <          Sigma_j = ParameterMap(j)%sigma
247 >          ! do self mixing rule
248 >          MixingMap(i,i)%sigma   = Sigma_i          
249 >          MixingMap(i,i)%sigma6  = Sigma_i ** 6          
250 >          MixingMap(i,i)%tp6     = (MixingMap(i,i)%sigma6)/rcut6          
251 >          MixingMap(i,i)%tp12    = (MixingMap(i,i)%tp6) ** 2
252 >          MixingMap(i,i)%epsilon = Epsilon_i          
253 >          MixingMap(i,i)%delta   = -4.0_DP * MixingMap(i,i)%epsilon * &
254 >               (MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6)
255 >          MixingMap(i,i)%soft_pot = ParameterMap(i)%soft_pot
256            
257 <          ! only the distance parameter uses different mixing policies
258 <          if (useGeometricDistanceMixing) then
172 <             ! only for OPLS as far as we can tell
173 <             MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j)
174 <          else
175 <             ! everyone else
176 <             MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j)
177 <          endif
257 >          do j = i + 1, nATIDs
258 >             call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
259            
260 <          ! energy parameter is always geometric mean:
261 <          MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j)
262 <                    
263 <          MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6
264 <          MixingMap(i,j)%tp6    = MixingMap(i,j)%sigma6/rcut6
265 <          MixingMap(i,j)%tp12    = (MixingMap(i,j)%tp6) ** 2
266 <          
267 <          MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * &
268 <               (MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6)
269 <          
270 <          MixingMap(j,i)%sigma   = MixingMap(i,j)%sigma
271 <          MixingMap(j,i)%sigma6  = MixingMap(i,j)%sigma6
272 <          MixingMap(j,i)%tp6     = MixingMap(i,j)%tp6
273 <          MixingMap(j,i)%tp12    = MixingMap(i,j)%tp12
274 <          MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon
275 <          MixingMap(j,i)%delta   = MixingMap(i,j)%delta
276 <          
277 <       end do
260 >             if (j_is_LJ) then
261 >                Epsilon_j = ParameterMap(j)%epsilon
262 >                Sigma_j = ParameterMap(j)%sigma
263 >                
264 >                ! only the distance parameter uses different mixing policies
265 >                if (useGeometricDistanceMixing) then
266 >                   ! only for OPLS as far as we can tell
267 >                   MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j)
268 >                else
269 >                   ! everyone else
270 >                   MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j)
271 >                endif
272 >                
273 >                ! energy parameter is always geometric mean:
274 >                MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j)
275 >                
276 >                MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6
277 >                MixingMap(i,j)%tp6    = MixingMap(i,j)%sigma6/rcut6
278 >                MixingMap(i,j)%tp12    = (MixingMap(i,j)%tp6) ** 2
279 >                
280 >                MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * &
281 >                     (MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6)
282 >                
283 >                MixingMap(i,j)%soft_pot = ParameterMap(i)%soft_pot .or. ParameterMap(j)%soft_pot
284 >                
285 >                
286 >                MixingMap(j,i)%sigma   = MixingMap(i,j)%sigma
287 >                MixingMap(j,i)%sigma6  = MixingMap(i,j)%sigma6
288 >                MixingMap(j,i)%tp6     = MixingMap(i,j)%tp6
289 >                MixingMap(j,i)%tp12    = MixingMap(i,j)%tp12
290 >                MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon
291 >                MixingMap(j,i)%delta   = MixingMap(i,j)%delta
292 >                MixingMap(j,i)%soft_pot   = MixingMap(i,j)%soft_pot
293 >             endif
294 >          end do
295 >       endif
296      end do
297      
298 +    haveMixingMap = .true.
299 +
300    end subroutine createMixingMap
301          
302    subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
# Line 219 | Line 320 | contains
320      real( kind = dp ) :: t6
321      real( kind = dp ) :: t12
322      real( kind = dp ) :: delta
323 +    logical :: soft_pot
324      integer :: id1, id2, localError
325  
326      if (.not.haveMixingMap) then
# Line 235 | Line 337 | contains
337      sigma6   = MixingMap(atid_Row(atom1),atid_Col(atom2))%sigma6
338      epsilon  = MixingMap(atid_Row(atom1),atid_Col(atom2))%epsilon
339      delta    = MixingMap(atid_Row(atom1),atid_Col(atom2))%delta
340 +    soft_pot =  MixingMap(atid_Row(atom1),atid_Col(atom2))%soft_pot
341   #else
342      sigma6   = MixingMap(atid(atom1),atid(atom2))%sigma6
343      epsilon  = MixingMap(atid(atom1),atid(atom2))%epsilon
344      delta    = MixingMap(atid(atom1),atid(atom2))%delta
345 +    soft_pot    = MixingMap(atid(atom1),atid(atom2))%soft_pot
346   #endif
347  
348      r6 = r2 * r2 * r2
349      
350      t6  = sigma6/ r6
351      t12 = t6 * t6    
248 –  
249 –    pot_temp = 4.0E0_DP * epsilon * (t12 - t6)
250 –    if (LJ_do_shift) then
251 –       pot_temp = pot_temp + delta
252 –    endif
352  
353 <    vpair = vpair + pot_temp
353 >    if (soft_pot) then
354 >      pot_temp = 4.0E0_DP * epsilon * t12
355 >      if (LJ_do_shift) then
356 >         pot_temp = pot_temp + delta
357 >      endif
358 >  
359 >      vpair = vpair + pot_temp
360 >        
361 >      dudr = sw * 24.0E0_DP * epsilon * (-2.0E0_DP)*t12 / rij
362 >
363 >    else
364 >      pot_temp = 4.0E0_DP * epsilon * (t12 - t6)
365 >      if (LJ_do_shift) then
366 >         pot_temp = pot_temp + delta
367 >      endif
368 >  
369 >      vpair = vpair + pot_temp
370 >        
371 >      dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij
372 >    endif
373        
256 –    dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij
257 –      
374      drdx = d(1) / rij
375      drdy = d(2) / rij
376      drdz = d(3) / rij
# Line 310 | Line 426 | contains
426      
427    end subroutine do_lj_pair
428    
429 <  
430 <  !! Calculates the mixing for sigma or epslon
429 >  subroutine destroyLJTypes()
430 >    if(allocated(ParameterMap)) deallocate(ParameterMap)
431 >    if(allocated(MixingMap)) deallocate(MixingMap)
432 >    haveMixingMap = .false.
433 >  end subroutine destroyLJTypes
434 >
435      
436   end module lj
317 –
318 – subroutine newLJtype(ident, sigma, epsilon, status)
319 –  use lj, ONLY : module_newLJtype => newLJtype
320 –  integer, parameter :: DP = selected_real_kind(15)
321 –  integer,intent(inout) :: ident
322 –  real(kind=dp),intent(inout) :: sigma
323 –  real(kind=dp),intent(inout) :: epsilon
324 –  integer,intent(inout) :: status
325 –  
326 –  call module_newLJtype(ident, sigma, epsilon, status)
327 –  
328 – end subroutine newLJtype
329 –
330 – subroutine useGeometricMixing()
331 –  use lj, ONLY: module_useGeometricMixing => useGeometricMixing
332 –  
333 –  call module_useGeometricMixing()
334 –  return
335 – end subroutine useGeometricMixing

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines