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. |
2 |
– |
!! Corresponds to the force field defined in lj_FF.cpp |
44 |
|
!! @author Charles F. Vardeman II |
45 |
|
!! @author Matthew Meineke |
46 |
< |
!! @version $Id: LJ.F90,v 1.2 2004-10-21 15:25:30 chuckv Exp $, $Date: 2004-10-21 15:25:30 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
46 |
> |
!! @version $Id: LJ.F90,v 1.21 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
47 |
|
|
48 |
+ |
|
49 |
|
module lj |
50 |
|
use atype_module |
9 |
– |
use switcheroo |
51 |
|
use vector_class |
52 |
|
use simulation |
53 |
+ |
use status |
54 |
+ |
use fForceOptions |
55 |
+ |
use interpolation |
56 |
|
#ifdef IS_MPI |
57 |
|
use mpiSimulation |
58 |
|
#endif |
60 |
|
|
61 |
|
implicit none |
62 |
|
PRIVATE |
63 |
< |
|
63 |
> |
#define __FORTRAN90 |
64 |
> |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
65 |
> |
|
66 |
|
integer, parameter :: DP = selected_real_kind(15) |
67 |
|
|
68 |
< |
#define __FORTRAN90 |
69 |
< |
#include "UseTheForce/fForceField.h" |
68 |
> |
logical, save :: useGeometricDistanceMixing = .false. |
69 |
> |
logical, save :: haveMixingMap = .false. |
70 |
> |
logical, save :: useSplines = .false. |
71 |
|
|
72 |
< |
integer, save :: LJ_Mixing_Policy |
73 |
< |
real(kind=DP), save :: LJ_rcut |
74 |
< |
logical, save :: havePolicy = .false. |
75 |
< |
logical, save :: haveCut = .false. |
76 |
< |
logical, save :: LJ_do_shift = .false. |
77 |
< |
|
78 |
< |
!! Logical has lj force field module been initialized? |
79 |
< |
|
80 |
< |
logical, save :: LJ_FF_initialized = .false. |
81 |
< |
|
82 |
< |
!! Public methods and data |
83 |
< |
public :: init_LJ_FF |
84 |
< |
public :: setCutoffLJ |
85 |
< |
public :: do_lj_pair |
72 |
> |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
73 |
> |
logical, save :: defaultShift = .false. |
74 |
> |
logical, save :: haveDefaultCutoff = .false. |
75 |
> |
|
76 |
> |
type, private :: LJtype |
77 |
> |
integer :: atid |
78 |
> |
real(kind=dp) :: sigma |
79 |
> |
real(kind=dp) :: epsilon |
80 |
> |
logical :: isSoftCore = .false. |
81 |
> |
end type LJtype |
82 |
> |
|
83 |
> |
type, private :: LJList |
84 |
> |
integer :: Nljtypes = 0 |
85 |
> |
integer :: currentLJtype = 0 |
86 |
> |
type(LJtype), pointer :: LJtypes(:) => null() |
87 |
> |
integer, pointer :: atidToLJtype(:) => null() |
88 |
> |
end type LJList |
89 |
> |
|
90 |
> |
type(LJList), save :: LJMap |
91 |
> |
|
92 |
> |
type :: MixParameters |
93 |
> |
real(kind=DP) :: sigma |
94 |
> |
real(kind=DP) :: epsilon |
95 |
> |
real(kind=dp) :: sigmai |
96 |
> |
real(kind=dp) :: rCut |
97 |
> |
logical :: rCutWasSet = .false. |
98 |
> |
logical :: shiftedPot |
99 |
> |
logical :: isSoftCore = .false. |
100 |
> |
end type MixParameters |
101 |
> |
|
102 |
> |
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
103 |
> |
|
104 |
> |
type(cubicSpline), save :: vLJspline |
105 |
> |
type(cubicSpline), save :: vLJpspline |
106 |
> |
type(cubicSpline), save :: vSoftSpline |
107 |
> |
type(cubicSpline), save :: vSoftpSpline |
108 |
> |
|
109 |
|
public :: newLJtype |
110 |
< |
|
111 |
< |
!! structure for lj type parameters |
112 |
< |
type, private :: ljType |
113 |
< |
integer :: lj_ident |
114 |
< |
real(kind=dp) :: lj_sigma |
115 |
< |
real(kind=dp) :: lj_epsilon |
116 |
< |
end type ljType |
47 |
< |
|
48 |
< |
!! List of lj type parameters |
49 |
< |
type, private :: ljTypeList |
50 |
< |
integer :: n_lj_types = 0 |
51 |
< |
integer :: currentAddition = 0 |
52 |
< |
type(ljType), pointer :: ljParams(:) => null() |
53 |
< |
end type ljTypeList |
54 |
< |
|
55 |
< |
!! The list of lj Parameters |
56 |
< |
type (ljTypeList), save :: ljParameterList |
57 |
< |
|
58 |
< |
|
59 |
< |
type :: lj_mixed_params |
60 |
< |
!! Lennard-Jones epsilon |
61 |
< |
real ( kind = dp ) :: epsilon = 0.0_dp |
62 |
< |
!! Lennard-Jones Sigma |
63 |
< |
real ( kind = dp ) :: sigma = 0.0_dp |
64 |
< |
!! Lennard-Jones Sigma to sixth |
65 |
< |
real ( kind = dp ) :: sigma6 = 0.0_dp |
66 |
< |
!! |
67 |
< |
real ( kind = dp ) :: tp6 |
68 |
< |
real ( kind = dp ) :: tp12 |
69 |
< |
real ( kind = dp ) :: delta = 0.0_dp |
70 |
< |
end type lj_mixed_params |
71 |
< |
|
72 |
< |
type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
73 |
< |
|
74 |
< |
|
75 |
< |
|
110 |
> |
public :: setLJDefaultCutoff |
111 |
> |
public :: getSigma |
112 |
> |
public :: getEpsilon |
113 |
> |
public :: do_lj_pair |
114 |
> |
public :: destroyLJtypes |
115 |
> |
public :: setLJsplineRmax |
116 |
> |
|
117 |
|
contains |
118 |
|
|
119 |
< |
subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
120 |
< |
integer,intent(in) :: ident |
121 |
< |
real(kind=dp),intent(in) :: lj_sigma |
122 |
< |
real(kind=dp),intent(in) :: lj_epsilon |
119 |
> |
subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status) |
120 |
> |
integer,intent(in) :: c_ident |
121 |
> |
real(kind=dp),intent(in) :: sigma |
122 |
> |
real(kind=dp),intent(in) :: epsilon |
123 |
> |
integer, intent(in) :: isSoftCore |
124 |
|
integer,intent(out) :: status |
125 |
< |
|
126 |
< |
integer,pointer :: Matchlist(:) => null() |
125 |
> |
integer :: nLJTypes, ntypes, myATID |
126 |
> |
integer, pointer :: MatchList(:) => null() |
127 |
|
integer :: current |
128 |
< |
integer :: nAtypes |
128 |
> |
|
129 |
|
status = 0 |
130 |
< |
|
131 |
< |
!! Assume that atypes has already been set and get the total number of types in atypes |
90 |
< |
|
91 |
< |
|
130 |
> |
! check to see if this is the first time into this routine... |
131 |
> |
if (.not.associated(LJMap%LJtypes)) then |
132 |
|
|
133 |
< |
! check to see if this is the first time into |
134 |
< |
if (.not.associated(ljParameterList%ljParams)) then |
135 |
< |
call getMatchingElementList(atypes, "is_lj", .true., nAtypes, MatchList) |
136 |
< |
ljParameterList%n_lj_types = nAtypes |
137 |
< |
if (nAtypes == 0) then |
138 |
< |
status = -1 |
139 |
< |
return |
140 |
< |
end if |
141 |
< |
allocate(ljParameterList%ljParams(nAtypes)) |
133 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
134 |
> |
nLJTypes, MatchList) |
135 |
> |
|
136 |
> |
LJMap%nLJtypes = nLJTypes |
137 |
> |
|
138 |
> |
allocate(LJMap%LJtypes(nLJTypes)) |
139 |
> |
|
140 |
> |
ntypes = getSize(atypes) |
141 |
> |
|
142 |
> |
allocate(LJMap%atidToLJtype(ntypes)) |
143 |
|
end if |
144 |
|
|
145 |
< |
ljParameterList%currentAddition = ljParameterList%currentAddition + 1 |
146 |
< |
current = ljParameterList%currentAddition |
147 |
< |
|
148 |
< |
! set the values for ljParameterList |
149 |
< |
ljParameterList%ljParams(current)%lj_ident = ident |
150 |
< |
ljParameterList%ljParams(current)%lj_epsilon = lj_epsilon |
151 |
< |
ljParameterList%ljParams(current)%lj_sigma = lj_sigma |
152 |
< |
|
153 |
< |
end subroutine newLJtype |
154 |
< |
|
114 |
< |
subroutine init_LJ_FF(mix_Policy, status) |
115 |
< |
integer, intent(in) :: mix_Policy |
116 |
< |
integer, intent(out) :: status |
117 |
< |
integer :: myStatus |
118 |
< |
|
119 |
< |
if (mix_Policy == LB_MIXING_RULE) then |
120 |
< |
LJ_Mixing_Policy = LB_MIXING_RULE |
145 |
> |
LJMap%currentLJtype = LJMap%currentLJtype + 1 |
146 |
> |
current = LJMap%currentLJtype |
147 |
> |
|
148 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
149 |
> |
LJMap%atidToLJtype(myATID) = current |
150 |
> |
LJMap%LJtypes(current)%atid = myATID |
151 |
> |
LJMap%LJtypes(current)%sigma = sigma |
152 |
> |
LJMap%LJtypes(current)%epsilon = epsilon |
153 |
> |
if (isSoftCore .eq. 1) then |
154 |
> |
LJMap%LJtypes(current)%isSoftCore = .true. |
155 |
|
else |
156 |
< |
if (mix_Policy == EXPLICIT_MIXING_RULE) then |
123 |
< |
LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
124 |
< |
else |
125 |
< |
write(*,*) 'Unknown Mixing Policy!' |
126 |
< |
status = -1 |
127 |
< |
return |
128 |
< |
endif |
156 |
> |
LJMap%LJtypes(current)%isSoftCore = .false. |
157 |
|
endif |
158 |
+ |
end subroutine newLJtype |
159 |
|
|
160 |
< |
havePolicy = .true. |
160 |
> |
subroutine setLJDefaultCutoff(thisRcut, shiftedPot) |
161 |
> |
real(kind=dp), intent(in) :: thisRcut |
162 |
> |
logical, intent(in) :: shiftedPot |
163 |
> |
defaultCutoff = thisRcut |
164 |
> |
defaultShift = shiftedPot |
165 |
> |
haveDefaultCutoff = .true. |
166 |
> |
!we only want to build LJ Mixing map and spline if LJ is being used. |
167 |
> |
if(LJMap%nLJTypes /= 0) then |
168 |
> |
call createMixingMap() |
169 |
> |
call setLJsplineRmax(defaultCutoff) |
170 |
> |
end if |
171 |
|
|
172 |
< |
if (haveCut) then |
173 |
< |
status = 0 |
174 |
< |
call createMixingList(myStatus) |
175 |
< |
if (myStatus /= 0) then |
176 |
< |
status = -1 |
177 |
< |
return |
178 |
< |
end if |
179 |
< |
|
180 |
< |
LJ_FF_initialized = .true. |
172 |
> |
end subroutine setLJDefaultCutoff |
173 |
> |
|
174 |
> |
function getSigma(atid) result (s) |
175 |
> |
integer, intent(in) :: atid |
176 |
> |
integer :: ljt1 |
177 |
> |
real(kind=dp) :: s |
178 |
> |
|
179 |
> |
if (LJMap%currentLJtype == 0) then |
180 |
> |
call handleError("LJ", "No members in LJMap") |
181 |
> |
return |
182 |
|
end if |
143 |
– |
|
144 |
– |
end subroutine init_LJ_FF |
145 |
– |
|
146 |
– |
subroutine setCutoffLJ(rcut, do_shift, status) |
147 |
– |
logical, intent(in):: do_shift |
148 |
– |
integer :: status, myStatus |
149 |
– |
real(kind=dp) :: rcut |
183 |
|
|
184 |
< |
#define __FORTRAN90 |
185 |
< |
#include "UseTheForce/fSwitchingFunction.h" |
184 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
185 |
> |
s = LJMap%LJtypes(ljt1)%sigma |
186 |
|
|
187 |
< |
status = 0 |
187 |
> |
end function getSigma |
188 |
|
|
189 |
< |
LJ_rcut = rcut |
190 |
< |
LJ_do_shift = do_shift |
191 |
< |
call set_switch(LJ_SWITCH, rcut, rcut) |
192 |
< |
haveCut = .true. |
189 |
> |
function getEpsilon(atid) result (e) |
190 |
> |
integer, intent(in) :: atid |
191 |
> |
integer :: ljt1 |
192 |
> |
real(kind=dp) :: e |
193 |
|
|
194 |
< |
if (havePolicy) then |
195 |
< |
status = 0 |
163 |
< |
call createMixingList(myStatus) |
164 |
< |
if (myStatus /= 0) then |
165 |
< |
status = -1 |
166 |
< |
return |
167 |
< |
end if |
168 |
< |
|
169 |
< |
LJ_FF_initialized = .true. |
170 |
< |
end if |
171 |
< |
|
172 |
< |
return |
173 |
< |
end subroutine setCutoffLJ |
174 |
< |
|
175 |
< |
subroutine createMixingList(status) |
176 |
< |
integer :: nAtypes |
177 |
< |
integer :: status |
178 |
< |
integer :: i |
179 |
< |
integer :: j |
180 |
< |
real ( kind = dp ) :: mySigma_i,mySigma_j |
181 |
< |
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
182 |
< |
real ( kind = dp ) :: rcut6 |
183 |
< |
logical :: I_isLJ, J_isLJ |
184 |
< |
status = 0 |
185 |
< |
|
186 |
< |
! we only allocate this array to the number of lj_atypes |
187 |
< |
nAtypes = size(ljParameterList%ljParams) |
188 |
< |
if (nAtypes == 0) then |
189 |
< |
status = -1 |
194 |
> |
if (LJMap%currentLJtype == 0) then |
195 |
> |
call handleError("LJ", "No members in LJMap") |
196 |
|
return |
197 |
|
end if |
198 |
< |
|
199 |
< |
if (.not. associated(ljMixed)) then |
200 |
< |
allocate(ljMixed(nAtypes, nAtypes)) |
198 |
> |
|
199 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
200 |
> |
e = LJMap%LJtypes(ljt1)%epsilon |
201 |
> |
|
202 |
> |
end function getEpsilon |
203 |
> |
|
204 |
> |
subroutine createMixingMap() |
205 |
> |
integer :: nLJtypes, i, j |
206 |
> |
real ( kind = dp ) :: s1, s2, e1, e2 |
207 |
> |
real ( kind = dp ) :: rcut6, tp6, tp12 |
208 |
> |
logical :: isSoftCore1, isSoftCore2, doShift |
209 |
> |
|
210 |
> |
if (LJMap%currentLJtype == 0) then |
211 |
> |
call handleError("LJ", "No members in LJMap") |
212 |
> |
return |
213 |
> |
end if |
214 |
> |
|
215 |
> |
nLJtypes = LJMap%nLJtypes |
216 |
> |
|
217 |
> |
if (.not. allocated(MixingMap)) then |
218 |
> |
allocate(MixingMap(nLJtypes, nLJtypes)) |
219 |
|
endif |
220 |
|
|
221 |
< |
rcut6 = LJ_rcut**6 |
221 |
> |
useGeometricDistanceMixing = usesGeometricDistanceMixing() |
222 |
> |
do i = 1, nLJtypes |
223 |
|
|
224 |
< |
! This loops through all atypes, even those that don't support LJ forces. |
225 |
< |
do i = 1, nAtypes |
224 |
> |
s1 = LJMap%LJtypes(i)%sigma |
225 |
> |
e1 = LJMap%LJtypes(i)%epsilon |
226 |
> |
isSoftCore1 = LJMap%LJtypes(i)%isSoftCore |
227 |
|
|
228 |
< |
myEpsilon_i = ljParameterList%ljParams(i)%lj_epsilon |
203 |
< |
mySigma_i = ljParameterList%ljParams(i)%lj_sigma |
228 |
> |
do j = i, nLJtypes |
229 |
|
|
230 |
< |
! do self mixing rule |
231 |
< |
ljMixed(i,i)%sigma = mySigma_i |
230 |
> |
s2 = LJMap%LJtypes(j)%sigma |
231 |
> |
e2 = LJMap%LJtypes(j)%epsilon |
232 |
> |
isSoftCore2 = LJMap%LJtypes(j)%isSoftCore |
233 |
|
|
234 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
234 |
> |
MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
235 |
> |
|
236 |
> |
! only the distance parameter uses different mixing policies |
237 |
> |
if (useGeometricDistanceMixing) then |
238 |
> |
MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
239 |
> |
else |
240 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
241 |
> |
endif |
242 |
|
|
243 |
< |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
211 |
< |
|
212 |
< |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
213 |
< |
|
214 |
< |
|
215 |
< |
ljMixed(i,i)%epsilon = myEpsilon_i |
216 |
< |
|
217 |
< |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
218 |
< |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
219 |
< |
|
220 |
< |
do j = i + 1, nAtypes |
243 |
> |
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
244 |
|
|
245 |
< |
myEpsilon_j = ljParameterList%ljParams(j)%lj_epsilon |
223 |
< |
mySigma_j = ljParameterList%ljParams(j)%lj_sigma |
245 |
> |
MixingMap(i,j)%sigmai = 1.0_DP / (MixingMap(i,j)%sigma) |
246 |
|
|
247 |
< |
|
248 |
< |
ljMixed(i,j)%sigma = & |
249 |
< |
calcLJMix("sigma",mySigma_i, & |
250 |
< |
mySigma_j) |
251 |
< |
|
252 |
< |
ljMixed(i,j)%sigma6 = & |
253 |
< |
(ljMixed(i,j)%sigma)**6 |
254 |
< |
|
255 |
< |
|
256 |
< |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
257 |
< |
|
258 |
< |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
259 |
< |
|
260 |
< |
|
261 |
< |
ljMixed(i,j)%epsilon = & |
262 |
< |
calcLJMix("epsilon",myEpsilon_i, & |
263 |
< |
myEpsilon_j) |
264 |
< |
|
243 |
< |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
244 |
< |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
245 |
< |
|
246 |
< |
|
247 |
< |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
248 |
< |
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
249 |
< |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
250 |
< |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
251 |
< |
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
252 |
< |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
253 |
< |
|
254 |
< |
end do |
255 |
< |
end do |
247 |
> |
if (haveDefaultCutoff) then |
248 |
> |
MixingMap(i,j)%shiftedPot = defaultShift |
249 |
> |
else |
250 |
> |
MixingMap(i,j)%shiftedPot = defaultShift |
251 |
> |
endif |
252 |
> |
|
253 |
> |
if (i.ne.j) then |
254 |
> |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
255 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
256 |
> |
MixingMap(j,i)%sigmai = MixingMap(i,j)%sigmai |
257 |
> |
MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
258 |
> |
MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
259 |
> |
MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
260 |
> |
MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
261 |
> |
endif |
262 |
> |
|
263 |
> |
enddo |
264 |
> |
enddo |
265 |
|
|
266 |
< |
end subroutine createMixingList |
266 |
> |
haveMixingMap = .true. |
267 |
> |
|
268 |
> |
end subroutine createMixingMap |
269 |
|
|
270 |
< |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
271 |
< |
pot, f, do_pot) |
270 |
> |
subroutine setLJsplineRmax(largestRcut) |
271 |
> |
real( kind = dp ), intent(in) :: largestRcut |
272 |
> |
real( kind = dp ) :: s, bigS, smallS, rmax, rmin |
273 |
> |
integer :: np, i |
274 |
|
|
275 |
+ |
if (LJMap%nLJtypes .ne. 0) then |
276 |
+ |
|
277 |
+ |
! |
278 |
+ |
! find the largest and smallest values of sigma that we'll need |
279 |
+ |
! |
280 |
+ |
bigS = 0.0_DP |
281 |
+ |
smallS = 1.0e9 |
282 |
+ |
do i = 1, LJMap%nLJtypes |
283 |
+ |
s = LJMap%LJtypes(i)%sigma |
284 |
+ |
if (s .gt. bigS) bigS = s |
285 |
+ |
if (s .lt. smallS) smallS = s |
286 |
+ |
enddo |
287 |
+ |
|
288 |
+ |
! |
289 |
+ |
! give ourselves a 20% margin just in case |
290 |
+ |
! |
291 |
+ |
rmax = 1.2 * largestRcut / smallS |
292 |
+ |
! |
293 |
+ |
! assume atoms will never get closer than 1 angstrom |
294 |
+ |
! |
295 |
+ |
rmin = 1 / bigS |
296 |
+ |
! |
297 |
+ |
! assume 500 points is enough |
298 |
+ |
! |
299 |
+ |
np = 500 |
300 |
+ |
|
301 |
+ |
write(*,*) 'calling setupSplines with rmin = ', rmin, ' rmax = ', rmax, & |
302 |
+ |
' np = ', np |
303 |
+ |
|
304 |
+ |
call setupSplines(rmin, rmax, np) |
305 |
+ |
|
306 |
+ |
endif |
307 |
+ |
return |
308 |
+ |
end subroutine setLJsplineRmax |
309 |
+ |
|
310 |
+ |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
311 |
+ |
pot, f, do_pot) |
312 |
+ |
|
313 |
|
integer, intent(in) :: atom1, atom2 |
314 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
314 |
> |
integer :: atid1, atid2, ljt1, ljt2 |
315 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
316 |
|
real( kind = dp ) :: pot, sw, vpair |
317 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
318 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
322 |
|
! local Variables |
323 |
|
real( kind = dp ) :: drdx, drdy, drdz |
324 |
|
real( kind = dp ) :: fx, fy, fz |
325 |
+ |
real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos |
326 |
|
real( kind = dp ) :: pot_temp, dudr |
327 |
< |
real( kind = dp ) :: sigma6 |
327 |
> |
real( kind = dp ) :: sigmai |
328 |
|
real( kind = dp ) :: epsilon |
329 |
< |
real( kind = dp ) :: r6 |
330 |
< |
real( kind = dp ) :: t6 |
278 |
< |
real( kind = dp ) :: t12 |
279 |
< |
real( kind = dp ) :: delta |
280 |
< |
integer :: id1, id2 |
329 |
> |
logical :: isSoftCore, shiftedPot |
330 |
> |
integer :: id1, id2, localError |
331 |
|
|
332 |
+ |
if (.not.haveMixingMap) then |
333 |
+ |
call createMixingMap() |
334 |
+ |
endif |
335 |
+ |
|
336 |
|
! Look up the correct parameters in the mixing matrix |
337 |
|
#ifdef IS_MPI |
338 |
< |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
339 |
< |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
286 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
338 |
> |
atid1 = atid_Row(atom1) |
339 |
> |
atid2 = atid_Col(atom2) |
340 |
|
#else |
341 |
< |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
342 |
< |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
290 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
341 |
> |
atid1 = atid(atom1) |
342 |
> |
atid2 = atid(atom2) |
343 |
|
#endif |
344 |
|
|
345 |
< |
r6 = r2 * r2 * r2 |
346 |
< |
|
347 |
< |
t6 = sigma6/ r6 |
348 |
< |
t12 = t6 * t6 |
349 |
< |
|
350 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
351 |
< |
if (LJ_do_shift) then |
352 |
< |
pot_temp = pot_temp + delta |
345 |
> |
ljt1 = LJMap%atidToLJtype(atid1) |
346 |
> |
ljt2 = LJMap%atidToLJtype(atid2) |
347 |
> |
|
348 |
> |
sigmai = MixingMap(ljt1,ljt2)%sigmai |
349 |
> |
epsilon = MixingMap(ljt1,ljt2)%epsilon |
350 |
> |
isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
351 |
> |
shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
352 |
> |
|
353 |
> |
ros = rij * sigmai |
354 |
> |
myPotC = 0.0_DP |
355 |
> |
|
356 |
> |
if (isSoftCore) then |
357 |
> |
|
358 |
> |
call getSoftFunc(ros, myPot, myDeriv) |
359 |
> |
|
360 |
> |
if (shiftedPot) then |
361 |
> |
rcos = rcut * sigmai |
362 |
> |
call getSoftFunc(rcos, myPotC, myDerivC) |
363 |
> |
endif |
364 |
> |
|
365 |
> |
else |
366 |
> |
|
367 |
> |
call getLJfunc(ros, myPot, myDeriv) |
368 |
> |
|
369 |
> |
if (shiftedPot) then |
370 |
> |
rcos = rcut * sigmai |
371 |
> |
call getLJfunc(rcos, myPotC, myDerivC) |
372 |
> |
endif |
373 |
> |
|
374 |
|
endif |
375 |
|
|
376 |
+ |
!write(*,*) rij, ros, rcos, myPot, myDeriv, myPotC |
377 |
+ |
|
378 |
+ |
pot_temp = epsilon * (myPot - myPotC) |
379 |
|
vpair = vpair + pot_temp |
380 |
< |
|
381 |
< |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
306 |
< |
|
380 |
> |
dudr = sw * epsilon * myDeriv * sigmai |
381 |
> |
|
382 |
|
drdx = d(1) / rij |
383 |
|
drdy = d(2) / rij |
384 |
|
drdz = d(3) / rij |
385 |
< |
|
385 |
> |
|
386 |
|
fx = dudr * drdx |
387 |
|
fy = dudr * drdy |
388 |
|
fz = dudr * drdz |
389 |
< |
|
315 |
< |
|
389 |
> |
|
390 |
|
#ifdef IS_MPI |
391 |
|
if (do_pot) then |
392 |
< |
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
393 |
< |
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
392 |
> |
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
393 |
> |
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
394 |
|
endif |
395 |
< |
|
395 |
> |
|
396 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
397 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
398 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
399 |
< |
|
399 |
> |
|
400 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
401 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
402 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
403 |
< |
|
403 |
> |
|
404 |
|
#else |
405 |
|
if (do_pot) pot = pot + sw*pot_temp |
406 |
|
|
407 |
|
f(1,atom1) = f(1,atom1) + fx |
408 |
|
f(2,atom1) = f(2,atom1) + fy |
409 |
|
f(3,atom1) = f(3,atom1) + fz |
410 |
< |
|
410 |
> |
|
411 |
|
f(1,atom2) = f(1,atom2) - fx |
412 |
|
f(2,atom2) = f(2,atom2) - fy |
413 |
|
f(3,atom2) = f(3,atom2) - fz |
414 |
|
#endif |
415 |
< |
|
415 |
> |
|
416 |
|
#ifdef IS_MPI |
417 |
|
id1 = AtomRowToGlobal(atom1) |
418 |
|
id2 = AtomColToGlobal(atom2) |
422 |
|
#endif |
423 |
|
|
424 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
425 |
< |
|
425 |
> |
|
426 |
|
fpair(1) = fpair(1) + fx |
427 |
|
fpair(2) = fpair(2) + fy |
428 |
|
fpair(3) = fpair(3) + fz |
430 |
|
endif |
431 |
|
|
432 |
|
return |
433 |
< |
|
433 |
> |
|
434 |
|
end subroutine do_lj_pair |
361 |
– |
|
362 |
– |
|
363 |
– |
!! Calculates the mixing for sigma or epslon |
364 |
– |
|
365 |
– |
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
366 |
– |
character(len=*) :: thisParam |
367 |
– |
real(kind = dp) :: param1 |
368 |
– |
real(kind = dp) :: param2 |
369 |
– |
real(kind = dp ) :: myMixParam |
435 |
|
|
436 |
< |
integer, optional :: status |
436 |
> |
subroutine destroyLJTypes() |
437 |
|
|
438 |
< |
myMixParam = 0.0_dp |
438 |
> |
LJMap%nLJtypes = 0 |
439 |
> |
LJMap%currentLJtype = 0 |
440 |
|
|
441 |
< |
if (present(status)) status = 0 |
442 |
< |
select case (LJ_Mixing_Policy) |
443 |
< |
case (1) |
444 |
< |
select case (thisParam) |
445 |
< |
case ("sigma") |
446 |
< |
myMixParam = 0.5_dp * (param1 + param2) |
447 |
< |
case ("epsilon") |
448 |
< |
myMixParam = sqrt(param1 * param2) |
449 |
< |
case default |
450 |
< |
status = -1 |
451 |
< |
end select |
386 |
< |
case default |
387 |
< |
status = -1 |
388 |
< |
end select |
389 |
< |
end function calcLJMix |
390 |
< |
|
391 |
< |
end module lj |
441 |
> |
if (associated(LJMap%LJtypes)) then |
442 |
> |
deallocate(LJMap%LJtypes) |
443 |
> |
LJMap%LJtypes => null() |
444 |
> |
end if |
445 |
> |
|
446 |
> |
if (associated(LJMap%atidToLJtype)) then |
447 |
> |
deallocate(LJMap%atidToLJtype) |
448 |
> |
LJMap%atidToLJtype => null() |
449 |
> |
end if |
450 |
> |
|
451 |
> |
haveMixingMap = .false. |
452 |
|
|
453 |
< |
subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
454 |
< |
use lj, ONLY : module_newLJtype => newLJtype |
455 |
< |
integer, parameter :: DP = selected_real_kind(15) |
456 |
< |
integer,intent(inout) :: ident |
397 |
< |
real(kind=dp),intent(inout) :: lj_sigma |
398 |
< |
real(kind=dp),intent(inout) :: lj_epsilon |
399 |
< |
integer,intent(inout) :: status |
453 |
> |
call deleteSpline(vLJspline) |
454 |
> |
call deleteSpline(vLJpspline) |
455 |
> |
call deleteSpline(vSoftSpline) |
456 |
> |
call deleteSpline(vSoftpSpline) |
457 |
|
|
458 |
< |
call module_newLJtype(ident,lj_sigma,lj_epsilon,status) |
458 |
> |
end subroutine destroyLJTypes |
459 |
|
|
460 |
< |
end subroutine newLJtype |
460 |
> |
subroutine getLJfunc(r, myPot, myDeriv) |
461 |
|
|
462 |
+ |
real(kind=dp), intent(in) :: r |
463 |
+ |
real(kind=dp), intent(inout) :: myPot, myDeriv |
464 |
+ |
real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13 |
465 |
+ |
real(kind=dp) :: a, b, c, d, dx |
466 |
+ |
integer :: j |
467 |
+ |
|
468 |
+ |
if (useSplines) then |
469 |
+ |
j = MAX(1, MIN(vLJspline%np, idint((r-vLJspline%x(1)) * vLJspline%dx_i) + 1)) |
470 |
+ |
|
471 |
+ |
dx = r - vLJspline%x(j) |
472 |
+ |
|
473 |
+ |
a = vLJspline%c(1,j) |
474 |
+ |
b = vLJspline%c(2,j) |
475 |
+ |
c = vLJspline%c(3,j) |
476 |
+ |
d = vLJspline%c(4,j) |
477 |
+ |
|
478 |
+ |
myPot = c + dx * d |
479 |
+ |
myPot = b + dx * myPot |
480 |
+ |
myPot = a + dx * myPot |
481 |
+ |
|
482 |
+ |
a = vLJpspline%c(1,j) |
483 |
+ |
b = vLJpspline%c(2,j) |
484 |
+ |
c = vLJpspline%c(3,j) |
485 |
+ |
d = vLJpspline%c(4,j) |
486 |
+ |
|
487 |
+ |
myDeriv = c + dx * d |
488 |
+ |
myDeriv = b + dx * myDeriv |
489 |
+ |
myDeriv = a + dx * myDeriv |
490 |
+ |
|
491 |
+ |
else |
492 |
+ |
ri = 1.0_DP / r |
493 |
+ |
ri2 = ri*ri |
494 |
+ |
ri6 = ri2*ri2*ri2 |
495 |
+ |
ri7 = ri6*ri |
496 |
+ |
ri12 = ri6*ri6 |
497 |
+ |
ri13 = ri12*ri |
498 |
+ |
|
499 |
+ |
myPot = 4.0_DP * (ri12 - ri6) |
500 |
+ |
myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
501 |
+ |
endif |
502 |
+ |
|
503 |
+ |
return |
504 |
+ |
end subroutine getLJfunc |
505 |
+ |
|
506 |
+ |
subroutine getSoftFunc(r, myPot, myDeriv) |
507 |
+ |
|
508 |
+ |
real(kind=dp), intent(in) :: r |
509 |
+ |
real(kind=dp), intent(inout) :: myPot, myDeriv |
510 |
+ |
real(kind=dp) :: ri, ri2, ri6, ri7 |
511 |
+ |
real(kind=dp) :: a, b, c, d, dx |
512 |
+ |
integer :: j |
513 |
+ |
|
514 |
+ |
if (useSplines) then |
515 |
+ |
j = MAX(1, MIN(vSoftSpline%np, idint((r-vSoftSpline%x(1)) * vSoftSpline%dx_i) + 1)) |
516 |
+ |
|
517 |
+ |
dx = r - vSoftSpline%x(j) |
518 |
+ |
|
519 |
+ |
a = vSoftSpline%c(1,j) |
520 |
+ |
b = vSoftSpline%c(2,j) |
521 |
+ |
c = vSoftSpline%c(3,j) |
522 |
+ |
d = vSoftSpline%c(4,j) |
523 |
+ |
|
524 |
+ |
myPot = c + dx * d |
525 |
+ |
myPot = b + dx * myPot |
526 |
+ |
myPot = a + dx * myPot |
527 |
+ |
|
528 |
+ |
a = vSoftPspline%c(1,j) |
529 |
+ |
b = vSoftPspline%c(2,j) |
530 |
+ |
c = vSoftPspline%c(3,j) |
531 |
+ |
d = vSoftPspline%c(4,j) |
532 |
+ |
|
533 |
+ |
myDeriv = c + dx * d |
534 |
+ |
myDeriv = b + dx * myDeriv |
535 |
+ |
myDeriv = a + dx * myDeriv |
536 |
+ |
|
537 |
+ |
else |
538 |
+ |
ri = 1.0_DP / r |
539 |
+ |
ri2 = ri*ri |
540 |
+ |
ri6 = ri2*ri2*ri2 |
541 |
+ |
ri7 = ri6*ri |
542 |
+ |
myPot = 4.0_DP * (ri6) |
543 |
+ |
myDeriv = - 24.0_DP * ri7 |
544 |
+ |
endif |
545 |
+ |
|
546 |
+ |
return |
547 |
+ |
end subroutine getSoftFunc |
548 |
+ |
|
549 |
+ |
subroutine setupSplines(rmin, rmax, np) |
550 |
+ |
real( kind = dp ), intent(in) :: rmin, rmax |
551 |
+ |
integer, intent(in) :: np |
552 |
+ |
real( kind = dp ) :: rvals(np), vLJ(np), vLJp(np), vSoft(np), vSoftp(np) |
553 |
+ |
real( kind = dp ) :: dr, r, ri, ri2, ri6, ri7, ri12, ri13 |
554 |
+ |
real( kind = dp ) :: vljpp1, vljppn, vsoftpp1, vsoftppn |
555 |
+ |
integer :: i |
556 |
+ |
|
557 |
+ |
dr = (rmax-rmin) / float(np-1) |
558 |
+ |
|
559 |
+ |
do i = 1, np |
560 |
+ |
r = rmin + dble(i-1)*dr |
561 |
+ |
ri = 1.0_DP / r |
562 |
+ |
ri2 = ri*ri |
563 |
+ |
ri6 = ri2*ri2*ri2 |
564 |
+ |
ri7 = ri6*ri |
565 |
+ |
ri12 = ri6*ri6 |
566 |
+ |
ri13 = ri12*ri |
567 |
+ |
|
568 |
+ |
rvals(i) = r |
569 |
+ |
vLJ(i) = 4.0_DP * (ri12 - ri6) |
570 |
+ |
vLJp(i) = 24.0_DP * (ri7 - 2.0_DP * ri13) |
571 |
+ |
|
572 |
+ |
vSoft(i) = 4.0_DP * (ri6) |
573 |
+ |
vSoftp(i) = - 24.0_DP * ri7 |
574 |
+ |
enddo |
575 |
+ |
|
576 |
+ |
vljpp1 = 624.0_DP / (rmin)**(14) - 168.0_DP / (rmin)**(8) |
577 |
+ |
vljppn = 624.0_DP / (rmax)**(14) - 168.0_DP / (rmax)**(8) |
578 |
+ |
|
579 |
+ |
vsoftpp1 = 168.0_DP / (rmin)**(8) |
580 |
+ |
vsoftppn = 168.0_DP / (rmax)**(8) |
581 |
+ |
|
582 |
+ |
call newSpline(vLJspline, rvals, vLJ, vLJp(1), vLJp(np), .true.) |
583 |
+ |
call newSpline(vLJpspline, rvals, vLJp, vljpp1, vljppn, .true.) |
584 |
+ |
call newSpline(vSoftSpline, rvals, vSoft, vSoftp(1), vSoftp(np), .true.) |
585 |
+ |
call newSpline(vSoftpSpline, rvals, vSoftp, vsoftpp1, vsoftppn, .true.) |
586 |
+ |
|
587 |
+ |
return |
588 |
+ |
end subroutine setupSplines |
589 |
+ |
end module lj |