43 |
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!! Calculates Long Range forces Lennard-Jones interactions. |
44 |
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!! @author Charles F. Vardeman II |
45 |
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!! @author Matthew Meineke |
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< |
!! @version $Id: LJ.F90,v 1.7 2005-01-14 20:31:16 gezelter Exp $, $Date: 2005-01-14 20:31:16 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ |
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> |
!! @version $Id: LJ.F90,v 1.15 2005-09-21 17:20:14 chrisfen Exp $, $Date: 2005-09-21 17:20:14 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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module lj |
50 |
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use atype_module |
51 |
– |
use switcheroo |
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use vector_class |
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use simulation |
53 |
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use status |
58 |
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|
59 |
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implicit none |
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PRIVATE |
61 |
< |
|
61 |
> |
|
62 |
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integer, parameter :: DP = selected_real_kind(15) |
63 |
< |
|
64 |
< |
type, private :: LjType |
65 |
< |
integer :: c_ident |
66 |
< |
integer :: atid |
63 |
> |
|
64 |
> |
logical, save :: useGeometricDistanceMixing = .false. |
65 |
> |
logical, save :: haveMixingMap = .false. |
66 |
> |
|
67 |
> |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
68 |
> |
logical, save :: defaultShift = .false. |
69 |
> |
logical, save :: haveDefaultCutoff = .false. |
70 |
> |
|
71 |
> |
|
72 |
> |
type, private :: LJtype |
73 |
> |
integer :: atid |
74 |
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real(kind=dp) :: sigma |
75 |
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real(kind=dp) :: epsilon |
76 |
< |
end type LjType |
77 |
< |
|
78 |
< |
type(LjType), dimension(:), allocatable :: ParameterMap |
79 |
< |
|
80 |
< |
logical, save :: haveMixingMap = .false. |
81 |
< |
|
76 |
> |
logical :: isSoftCore = .false. |
77 |
> |
end type LJtype |
78 |
> |
|
79 |
> |
type, private :: LJList |
80 |
> |
integer :: nLJtypes = 0 |
81 |
> |
integer :: currentLJtype = 0 |
82 |
> |
type(LJtype), pointer :: LJtypes(:) => null() |
83 |
> |
integer, pointer :: atidToLJtype(:) => null() |
84 |
> |
end type LJList |
85 |
> |
|
86 |
> |
type(LJList), save :: LJMap |
87 |
> |
|
88 |
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type :: MixParameters |
89 |
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real(kind=DP) :: sigma |
90 |
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real(kind=DP) :: epsilon |
91 |
< |
real(kind=dp) :: sigma6 |
92 |
< |
real(kind=dp) :: tp6 |
93 |
< |
real(kind=dp) :: tp12 |
94 |
< |
real(kind=dp) :: delta |
91 |
> |
real(kind=dp) :: sigma6 |
92 |
> |
real(kind=dp) :: rCut |
93 |
> |
real(kind=dp) :: delta |
94 |
> |
logical :: rCutWasSet = .false. |
95 |
> |
logical :: shiftedPot |
96 |
> |
logical :: isSoftCore = .false. |
97 |
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end type MixParameters |
98 |
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|
98 |
> |
|
99 |
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type(MixParameters), dimension(:,:), allocatable :: MixingMap |
100 |
< |
|
101 |
< |
real(kind=DP), save :: LJ_rcut |
102 |
< |
logical, save :: have_rcut = .false. |
103 |
< |
logical, save :: LJ_do_shift = .false. |
104 |
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logical, save :: useGeometricDistanceMixing = .false. |
91 |
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|
92 |
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!! Public methods and data |
93 |
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|
94 |
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public :: setCutoffLJ |
95 |
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public :: useGeometricMixing |
96 |
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public :: do_lj_pair |
97 |
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public :: newLJtype |
100 |
> |
|
101 |
> |
public :: newLJtype |
102 |
> |
public :: setLJDefaultCutoff |
103 |
> |
public :: setLJUniformCutoff |
104 |
> |
public :: setLJCutoffByTypes |
105 |
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public :: getSigma |
106 |
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public :: getEpsilon |
107 |
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|
107 |
> |
public :: useGeometricMixing |
108 |
> |
public :: do_lj_pair |
109 |
> |
public :: destroyLJtypes |
110 |
> |
|
111 |
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contains |
112 |
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|
113 |
< |
subroutine newLJtype(c_ident, sigma, epsilon, status) |
113 |
> |
subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status) |
114 |
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integer,intent(in) :: c_ident |
115 |
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real(kind=dp),intent(in) :: sigma |
116 |
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real(kind=dp),intent(in) :: epsilon |
117 |
+ |
integer, intent(in) :: isSoftCore |
118 |
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integer,intent(out) :: status |
119 |
< |
integer :: nATypes, myATID |
119 |
> |
integer :: nLJTypes, ntypes, myATID |
120 |
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integer, pointer :: MatchList(:) => null() |
121 |
+ |
integer :: current |
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|
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status = 0 |
124 |
< |
|
125 |
< |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
124 |
> |
! check to see if this is the first time into this routine... |
125 |
> |
if (.not.associated(LJMap%LJtypes)) then |
126 |
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|
127 |
< |
if (.not.allocated(ParameterMap)) then |
127 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
128 |
> |
nLJTypes, MatchList) |
129 |
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|
130 |
< |
!call getMatchingElementList(atypes, "is_LennardJones", .true., & |
131 |
< |
! nLJTypes, MatchList) |
132 |
< |
nAtypes = getSize(atypes) |
133 |
< |
if (nAtypes == 0) then |
134 |
< |
status = -1 |
135 |
< |
return |
136 |
< |
end if |
124 |
< |
|
125 |
< |
if (.not. allocated(ParameterMap)) then |
126 |
< |
allocate(ParameterMap(nAtypes)) |
127 |
< |
endif |
128 |
< |
|
130 |
> |
LJMap%nLJtypes = nLJTypes |
131 |
> |
|
132 |
> |
allocate(LJMap%LJtypes(nLJTypes)) |
133 |
> |
|
134 |
> |
ntypes = getSize(atypes) |
135 |
> |
|
136 |
> |
allocate(LJMap%atidToLJtype(ntypes)) |
137 |
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end if |
138 |
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|
139 |
< |
if (myATID .gt. size(ParameterMap)) then |
140 |
< |
status = -1 |
139 |
> |
LJMap%currentLJtype = LJMap%currentLJtype + 1 |
140 |
> |
current = LJMap%currentLJtype |
141 |
> |
|
142 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
143 |
> |
LJMap%atidToLJtype(myATID) = current |
144 |
> |
LJMap%LJtypes(current)%atid = myATID |
145 |
> |
LJMap%LJtypes(current)%sigma = sigma |
146 |
> |
LJMap%LJtypes(current)%epsilon = epsilon |
147 |
> |
if (isSoftCore .eq. 1) then |
148 |
> |
LJMap%LJtypes(current)%isSoftCore = .true. |
149 |
> |
else |
150 |
> |
LJMap%LJtypes(current)%isSoftCore = .false. |
151 |
> |
endif |
152 |
> |
end subroutine newLJtype |
153 |
> |
|
154 |
> |
subroutine setLJDefaultCutoff(thisRcut, shiftedPot) |
155 |
> |
real(kind=dp), intent(in) :: thisRcut |
156 |
> |
logical, intent(in) :: shiftedPot |
157 |
> |
defaultCutoff = thisRcut |
158 |
> |
defaultShift = shiftedPot |
159 |
> |
haveDefaultCutoff = .true. |
160 |
> |
call createMixingMap() |
161 |
> |
end subroutine setLJDefaultCutoff |
162 |
> |
|
163 |
> |
subroutine setLJUniformCutoff(thisRcut, shiftedPot) |
164 |
> |
real(kind=dp), intent(in) :: thisRcut |
165 |
> |
logical, intent(in) :: shiftedPot |
166 |
> |
integer :: nLJtypes, i, j |
167 |
> |
|
168 |
> |
if (LJMap%currentLJtype == 0) then |
169 |
> |
call handleError("LJ", "No members in LJMap") |
170 |
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return |
171 |
+ |
end if |
172 |
+ |
|
173 |
+ |
nLJtypes = LJMap%nLJtypes |
174 |
+ |
if (.not. allocated(MixingMap)) then |
175 |
+ |
allocate(MixingMap(nLJtypes, nLJtypes)) |
176 |
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endif |
135 |
– |
|
136 |
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! set the values for ParameterMap for this atom type: |
177 |
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|
178 |
< |
ParameterMap(myATID)%c_ident = c_ident |
179 |
< |
ParameterMap(myATID)%atid = myATID |
180 |
< |
ParameterMap(myATID)%epsilon = epsilon |
181 |
< |
ParameterMap(myATID)%sigma = sigma |
182 |
< |
|
183 |
< |
end subroutine newLJtype |
178 |
> |
do i = 1, nLJtypes |
179 |
> |
do j = 1, nLJtypes |
180 |
> |
MixingMap(i,j)%rCut = thisRcut |
181 |
> |
MixingMap(i,j)%shiftedPot = shiftedPot |
182 |
> |
MixingMap(i,j)%rCutWasSet = .true. |
183 |
> |
enddo |
184 |
> |
enddo |
185 |
> |
call createMixingMap() |
186 |
> |
end subroutine setLJUniformCutoff |
187 |
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|
188 |
+ |
subroutine setLJCutoffByTypes(atid1, atid2, thisRcut, shiftedPot) |
189 |
+ |
integer, intent(in) :: atid1, atid2 |
190 |
+ |
real(kind=dp), intent(in) :: thisRcut |
191 |
+ |
logical, intent(in) :: shiftedPot |
192 |
+ |
integer :: nLJtypes, ljt1, ljt2 |
193 |
+ |
|
194 |
+ |
if (LJMap%currentLJtype == 0) then |
195 |
+ |
call handleError("LJ", "No members in LJMap") |
196 |
+ |
return |
197 |
+ |
end if |
198 |
+ |
|
199 |
+ |
nLJtypes = LJMap%nLJtypes |
200 |
+ |
if (.not. allocated(MixingMap)) then |
201 |
+ |
allocate(MixingMap(nLJtypes, nLJtypes)) |
202 |
+ |
endif |
203 |
+ |
|
204 |
+ |
ljt1 = LJMap%atidToLJtype(atid1) |
205 |
+ |
ljt2 = LJMap%atidToLJtype(atid2) |
206 |
+ |
|
207 |
+ |
MixingMap(ljt1,ljt2)%rCut = thisRcut |
208 |
+ |
MixingMap(ljt1,ljt2)%shiftedPot = shiftedPot |
209 |
+ |
MixingMap(ljt1,ljt2)%rCutWasSet = .true. |
210 |
+ |
MixingMap(ljt2,ljt1)%rCut = thisRcut |
211 |
+ |
MixingMap(ljt2,ljt1)%shiftedPot = shiftedPot |
212 |
+ |
MixingMap(ljt2,ljt1)%rCutWasSet = .true. |
213 |
+ |
|
214 |
+ |
call createMixingMap() |
215 |
+ |
end subroutine setLJCutoffByTypes |
216 |
+ |
|
217 |
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function getSigma(atid) result (s) |
218 |
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integer, intent(in) :: atid |
219 |
< |
integer :: localError |
219 |
> |
integer :: ljt1 |
220 |
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real(kind=dp) :: s |
221 |
< |
|
222 |
< |
if (.not.allocated(ParameterMap)) then |
223 |
< |
call handleError("LJ", "no ParameterMap was present before first call of getSigma!") |
221 |
> |
|
222 |
> |
if (LJMap%currentLJtype == 0) then |
223 |
> |
call handleError("LJ", "No members in LJMap") |
224 |
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return |
225 |
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end if |
226 |
< |
|
227 |
< |
s = ParameterMap(atid)%sigma |
226 |
> |
|
227 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
228 |
> |
s = LJMap%LJtypes(ljt1)%sigma |
229 |
> |
|
230 |
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end function getSigma |
231 |
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|
232 |
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function getEpsilon(atid) result (e) |
233 |
|
integer, intent(in) :: atid |
234 |
< |
integer :: localError |
234 |
> |
integer :: ljt1 |
235 |
|
real(kind=dp) :: e |
236 |
< |
|
237 |
< |
if (.not.allocated(ParameterMap)) then |
238 |
< |
call handleError("LJ", "no ParameterMap was present before first call of getEpsilon!") |
236 |
> |
|
237 |
> |
if (LJMap%currentLJtype == 0) then |
238 |
> |
call handleError("LJ", "No members in LJMap") |
239 |
|
return |
240 |
|
end if |
167 |
– |
|
168 |
– |
e = ParameterMap(atid)%epsilon |
169 |
– |
end function getEpsilon |
241 |
|
|
242 |
+ |
ljt1 = LJMap%atidToLJtype(atid) |
243 |
+ |
e = LJMap%LJtypes(ljt1)%epsilon |
244 |
|
|
245 |
< |
subroutine setCutoffLJ(rcut, do_shift, status) |
173 |
< |
logical, intent(in):: do_shift |
174 |
< |
integer :: status, myStatus |
175 |
< |
real(kind=dp) :: rcut |
245 |
> |
end function getEpsilon |
246 |
|
|
177 |
– |
#define __FORTRAN90 |
178 |
– |
#include "UseTheForce/fSwitchingFunction.h" |
179 |
– |
|
180 |
– |
status = 0 |
181 |
– |
|
182 |
– |
LJ_rcut = rcut |
183 |
– |
LJ_do_shift = do_shift |
184 |
– |
call set_switch(LJ_SWITCH, rcut, rcut) |
185 |
– |
have_rcut = .true. |
186 |
– |
|
187 |
– |
return |
188 |
– |
end subroutine setCutoffLJ |
189 |
– |
|
247 |
|
subroutine useGeometricMixing() |
248 |
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useGeometricDistanceMixing = .true. |
249 |
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haveMixingMap = .false. |
250 |
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return |
251 |
|
end subroutine useGeometricMixing |
252 |
< |
|
253 |
< |
subroutine createMixingMap(status) |
254 |
< |
integer :: nATIDs |
255 |
< |
integer :: status |
256 |
< |
integer :: i |
257 |
< |
integer :: j |
201 |
< |
real ( kind = dp ) :: Sigma_i, Sigma_j |
202 |
< |
real ( kind = dp ) :: Epsilon_i, Epsilon_j |
203 |
< |
real ( kind = dp ) :: rcut6 |
252 |
> |
|
253 |
> |
subroutine createMixingMap() |
254 |
> |
integer :: nLJtypes, i, j |
255 |
> |
real ( kind = dp ) :: s1, s2, e1, e2 |
256 |
> |
real ( kind = dp ) :: rcut6, tp6, tp12 |
257 |
> |
logical :: isSoftCore1, isSoftCore2, doShift |
258 |
|
|
259 |
< |
status = 0 |
260 |
< |
|
207 |
< |
nATIDs = size(ParameterMap) |
208 |
< |
|
209 |
< |
if (nATIDs == 0) then |
210 |
< |
status = -1 |
259 |
> |
if (LJMap%currentLJtype == 0) then |
260 |
> |
call handleError("LJ", "No members in LJMap") |
261 |
|
return |
262 |
|
end if |
263 |
|
|
264 |
< |
if (.not.have_rcut) then |
265 |
< |
status = -1 |
216 |
< |
return |
217 |
< |
endif |
218 |
< |
|
264 |
> |
nLJtypes = LJMap%nLJtypes |
265 |
> |
|
266 |
|
if (.not. allocated(MixingMap)) then |
267 |
< |
allocate(MixingMap(nATIDs, nATIDs)) |
267 |
> |
allocate(MixingMap(nLJtypes, nLJtypes)) |
268 |
|
endif |
269 |
< |
|
270 |
< |
rcut6 = LJ_rcut**6 |
271 |
< |
|
272 |
< |
! This loops through all atypes, even those that don't support LJ forces. |
273 |
< |
do i = 1, nATIDs |
274 |
< |
|
275 |
< |
Epsilon_i = ParameterMap(i)%epsilon |
276 |
< |
Sigma_i = ParameterMap(i)%sigma |
230 |
< |
|
231 |
< |
! do self mixing rule |
232 |
< |
MixingMap(i,i)%sigma = Sigma_i |
233 |
< |
MixingMap(i,i)%sigma6 = Sigma_i ** 6 |
234 |
< |
MixingMap(i,i)%tp6 = (MixingMap(i,i)%sigma6)/rcut6 |
235 |
< |
MixingMap(i,i)%tp12 = (MixingMap(i,i)%tp6) ** 2 |
236 |
< |
MixingMap(i,i)%epsilon = Epsilon_i |
237 |
< |
MixingMap(i,i)%delta = -4.0_DP * MixingMap(i,i)%epsilon * & |
238 |
< |
(MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6) |
239 |
< |
|
240 |
< |
do j = i + 1, nATIDs |
269 |
> |
|
270 |
> |
do i = 1, nLJtypes |
271 |
> |
|
272 |
> |
s1 = LJMap%LJtypes(i)%sigma |
273 |
> |
e1 = LJMap%LJtypes(i)%epsilon |
274 |
> |
isSoftCore1 = LJMap%LJtypes(i)%isSoftCore |
275 |
> |
|
276 |
> |
do j = i, nLJtypes |
277 |
|
|
278 |
< |
Epsilon_j = ParameterMap(j)%epsilon |
279 |
< |
Sigma_j = ParameterMap(j)%sigma |
278 |
> |
s2 = LJMap%LJtypes(j)%sigma |
279 |
> |
e2 = LJMap%LJtypes(j)%epsilon |
280 |
> |
isSoftCore2 = LJMap%LJtypes(j)%isSoftCore |
281 |
|
|
282 |
+ |
MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
283 |
+ |
|
284 |
|
! only the distance parameter uses different mixing policies |
285 |
|
if (useGeometricDistanceMixing) then |
286 |
< |
! only for OPLS as far as we can tell |
248 |
< |
MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j) |
286 |
> |
MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
287 |
|
else |
288 |
< |
! everyone else |
251 |
< |
MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j) |
288 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
289 |
|
endif |
290 |
|
|
291 |
< |
! energy parameter is always geometric mean: |
292 |
< |
MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j) |
256 |
< |
|
291 |
> |
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
292 |
> |
|
293 |
|
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
294 |
< |
MixingMap(i,j)%tp6 = MixingMap(i,j)%sigma6/rcut6 |
295 |
< |
MixingMap(i,j)%tp12 = (MixingMap(i,j)%tp6) ** 2 |
294 |
> |
|
295 |
> |
if (MixingMap(i,j)%rCutWasSet) then |
296 |
> |
rcut6 = (MixingMap(i,j)%rcut)**6 |
297 |
> |
else |
298 |
> |
if (haveDefaultCutoff) then |
299 |
> |
rcut6 = defaultCutoff**6 |
300 |
> |
doShift = defaultShift |
301 |
> |
else |
302 |
> |
call handleError("LJ", "No specified or default cutoff value!") |
303 |
> |
endif |
304 |
> |
endif |
305 |
|
|
306 |
< |
MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * & |
307 |
< |
(MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6) |
308 |
< |
|
309 |
< |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
310 |
< |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
311 |
< |
MixingMap(j,i)%tp6 = MixingMap(i,j)%tp6 |
312 |
< |
MixingMap(j,i)%tp12 = MixingMap(i,j)%tp12 |
313 |
< |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
314 |
< |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
315 |
< |
|
316 |
< |
end do |
317 |
< |
end do |
306 |
> |
tp6 = MixingMap(i,j)%sigma6/rcut6 |
307 |
> |
tp12 = tp6**2 |
308 |
> |
MixingMap(i,j)%delta =-4.0_DP*MixingMap(i,j)%epsilon*(tp12 - tp6) |
309 |
> |
MixingMap(i,j)%shiftedPot = doShift |
310 |
> |
|
311 |
> |
if (i.ne.j) then |
312 |
> |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
313 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
314 |
> |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
315 |
> |
MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
316 |
> |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
317 |
> |
MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
318 |
> |
MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
319 |
> |
MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
320 |
> |
endif |
321 |
> |
|
322 |
> |
enddo |
323 |
> |
enddo |
324 |
|
|
325 |
|
haveMixingMap = .true. |
326 |
< |
|
326 |
> |
|
327 |
|
end subroutine createMixingMap |
328 |
< |
|
328 |
> |
|
329 |
|
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
330 |
|
pot, f, do_pot) |
331 |
|
|
332 |
|
integer, intent(in) :: atom1, atom2 |
333 |
+ |
integer :: atid1, atid2, ljt1, ljt2 |
334 |
|
real( kind = dp ), intent(in) :: rij, r2 |
335 |
|
real( kind = dp ) :: pot, sw, vpair |
336 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
348 |
|
real( kind = dp ) :: t6 |
349 |
|
real( kind = dp ) :: t12 |
350 |
|
real( kind = dp ) :: delta |
351 |
+ |
logical :: isSoftCore, shiftedPot |
352 |
|
integer :: id1, id2, localError |
353 |
|
|
354 |
|
if (.not.haveMixingMap) then |
355 |
< |
localError = 0 |
303 |
< |
call createMixingMap(localError) |
304 |
< |
if ( localError .ne. 0 ) then |
305 |
< |
call handleError("LJ", "MixingMap creation failed!") |
306 |
< |
return |
307 |
< |
end if |
355 |
> |
call createMixingMap() |
356 |
|
endif |
357 |
|
|
358 |
|
! Look up the correct parameters in the mixing matrix |
359 |
|
#ifdef IS_MPI |
360 |
< |
sigma6 = MixingMap(atid_Row(atom1),atid_Col(atom2))%sigma6 |
361 |
< |
epsilon = MixingMap(atid_Row(atom1),atid_Col(atom2))%epsilon |
314 |
< |
delta = MixingMap(atid_Row(atom1),atid_Col(atom2))%delta |
360 |
> |
atid1 = atid_Row(atom1) |
361 |
> |
atid2 = atid_Col(atom2) |
362 |
|
#else |
363 |
< |
sigma6 = MixingMap(atid(atom1),atid(atom2))%sigma6 |
364 |
< |
epsilon = MixingMap(atid(atom1),atid(atom2))%epsilon |
318 |
< |
delta = MixingMap(atid(atom1),atid(atom2))%delta |
363 |
> |
atid1 = atid(atom1) |
364 |
> |
atid2 = atid(atom2) |
365 |
|
#endif |
366 |
|
|
367 |
+ |
ljt1 = LJMap%atidToLJtype(atid1) |
368 |
+ |
ljt2 = LJMap%atidToLJtype(atid2) |
369 |
+ |
|
370 |
+ |
sigma6 = MixingMap(ljt1,ljt2)%sigma6 |
371 |
+ |
epsilon = MixingMap(ljt1,ljt2)%epsilon |
372 |
+ |
delta = MixingMap(ljt1,ljt2)%delta |
373 |
+ |
isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
374 |
+ |
shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
375 |
+ |
|
376 |
|
r6 = r2 * r2 * r2 |
377 |
< |
|
377 |
> |
|
378 |
|
t6 = sigma6/ r6 |
379 |
|
t12 = t6 * t6 |
325 |
– |
|
326 |
– |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
327 |
– |
if (LJ_do_shift) then |
328 |
– |
pot_temp = pot_temp + delta |
329 |
– |
endif |
380 |
|
|
381 |
< |
vpair = vpair + pot_temp |
381 |
> |
if (isSoftCore) then |
382 |
|
|
383 |
< |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
383 |
> |
pot_temp = 4.0E0_DP * epsilon * t6 |
384 |
> |
if (shiftedPot) then |
385 |
> |
pot_temp = pot_temp + delta |
386 |
> |
endif |
387 |
|
|
388 |
+ |
vpair = vpair + pot_temp |
389 |
+ |
|
390 |
+ |
dudr = -sw * 24.0E0_DP * epsilon * t6 / rij |
391 |
+ |
|
392 |
+ |
else |
393 |
+ |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
394 |
+ |
if (shiftedPot) then |
395 |
+ |
pot_temp = pot_temp + delta |
396 |
+ |
endif |
397 |
+ |
|
398 |
+ |
vpair = vpair + pot_temp |
399 |
+ |
|
400 |
+ |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
401 |
+ |
endif |
402 |
+ |
|
403 |
|
drdx = d(1) / rij |
404 |
|
drdy = d(2) / rij |
405 |
|
drdz = d(3) / rij |
406 |
< |
|
406 |
> |
|
407 |
|
fx = dudr * drdx |
408 |
|
fy = dudr * drdy |
409 |
|
fz = dudr * drdz |
410 |
< |
|
343 |
< |
|
410 |
> |
|
411 |
|
#ifdef IS_MPI |
412 |
|
if (do_pot) then |
413 |
|
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
414 |
|
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
415 |
|
endif |
416 |
< |
|
416 |
> |
|
417 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
418 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
419 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
420 |
< |
|
420 |
> |
|
421 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
422 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
423 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
424 |
< |
|
424 |
> |
|
425 |
|
#else |
426 |
|
if (do_pot) pot = pot + sw*pot_temp |
427 |
|
|
428 |
|
f(1,atom1) = f(1,atom1) + fx |
429 |
|
f(2,atom1) = f(2,atom1) + fy |
430 |
|
f(3,atom1) = f(3,atom1) + fz |
431 |
< |
|
431 |
> |
|
432 |
|
f(1,atom2) = f(1,atom2) - fx |
433 |
|
f(2,atom2) = f(2,atom2) - fy |
434 |
|
f(3,atom2) = f(3,atom2) - fz |
435 |
|
#endif |
436 |
< |
|
436 |
> |
|
437 |
|
#ifdef IS_MPI |
438 |
|
id1 = AtomRowToGlobal(atom1) |
439 |
|
id2 = AtomColToGlobal(atom2) |
443 |
|
#endif |
444 |
|
|
445 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
446 |
< |
|
446 |
> |
|
447 |
|
fpair(1) = fpair(1) + fx |
448 |
|
fpair(2) = fpair(2) + fy |
449 |
|
fpair(3) = fpair(3) + fz |
451 |
|
endif |
452 |
|
|
453 |
|
return |
454 |
< |
|
454 |
> |
|
455 |
|
end subroutine do_lj_pair |
456 |
< |
|
457 |
< |
|
458 |
< |
!! Calculates the mixing for sigma or epslon |
456 |
> |
|
457 |
> |
subroutine destroyLJTypes() |
458 |
> |
|
459 |
> |
LJMap%nLJtypes = 0 |
460 |
> |
LJMap%currentLJtype = 0 |
461 |
|
|
462 |
+ |
if (associated(LJMap%LJtypes)) then |
463 |
+ |
deallocate(LJMap%LJtypes) |
464 |
+ |
LJMap%LJtypes => null() |
465 |
+ |
end if |
466 |
+ |
|
467 |
+ |
if (associated(LJMap%atidToLJtype)) then |
468 |
+ |
deallocate(LJMap%atidToLJtype) |
469 |
+ |
LJMap%atidToLJtype => null() |
470 |
+ |
end if |
471 |
+ |
|
472 |
+ |
haveMixingMap = .false. |
473 |
+ |
end subroutine destroyLJTypes |
474 |
+ |
|
475 |
|
end module lj |