46 |
|
use simulation |
47 |
|
use atype_module |
48 |
|
use vector_class |
49 |
+ |
use linearalgebra |
50 |
|
use status |
51 |
|
use lj |
52 |
+ |
use fForceOptions |
53 |
|
#ifdef IS_MPI |
54 |
|
use mpiSimulation |
55 |
|
#endif |
61 |
|
#define __FORTRAN90 |
62 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
63 |
|
|
64 |
+ |
logical, save :: haveGBMap = .false. |
65 |
+ |
logical, save :: haveMixingMap = .false. |
66 |
+ |
real(kind=dp), save :: mu = 2.0_dp |
67 |
+ |
real(kind=dp), save :: nu = 1.0_dp |
68 |
+ |
|
69 |
+ |
|
70 |
|
public :: newGBtype |
71 |
+ |
public :: complete_GB_FF |
72 |
|
public :: do_gb_pair |
64 |
– |
public :: do_gb_lj_pair |
73 |
|
public :: getGayBerneCut |
74 |
|
public :: destroyGBtypes |
75 |
|
|
76 |
|
type :: GBtype |
77 |
|
integer :: atid |
78 |
< |
real(kind = dp ) :: sigma |
79 |
< |
real(kind = dp ) :: l2b_ratio |
78 |
> |
real(kind = dp ) :: d |
79 |
> |
real(kind = dp ) :: l |
80 |
|
real(kind = dp ) :: eps |
81 |
|
real(kind = dp ) :: eps_ratio |
82 |
< |
real(kind = dp ) :: mu |
83 |
< |
real(kind = dp ) :: nu |
76 |
< |
real(kind = dp ) :: sigma_l |
77 |
< |
real(kind = dp ) :: eps_l |
82 |
> |
real(kind = dp ) :: dw |
83 |
> |
logical :: isLJ |
84 |
|
end type GBtype |
85 |
< |
|
85 |
> |
|
86 |
|
type, private :: GBList |
87 |
|
integer :: nGBtypes = 0 |
88 |
|
integer :: currentGBtype = 0 |
89 |
|
type(GBtype), pointer :: GBtypes(:) => null() |
90 |
|
integer, pointer :: atidToGBtype(:) => null() |
91 |
|
end type GBList |
92 |
< |
|
92 |
> |
|
93 |
|
type(GBList), save :: GBMap |
94 |
< |
|
94 |
> |
|
95 |
> |
type :: GBMixParameters |
96 |
> |
real(kind=DP) :: sigma0 |
97 |
> |
real(kind=DP) :: eps0 |
98 |
> |
real(kind=DP) :: dw |
99 |
> |
real(kind=DP) :: x2 |
100 |
> |
real(kind=DP) :: xa2 |
101 |
> |
real(kind=DP) :: xai2 |
102 |
> |
real(kind=DP) :: xp2 |
103 |
> |
real(kind=DP) :: xpap2 |
104 |
> |
real(kind=DP) :: xpapi2 |
105 |
> |
end type GBMixParameters |
106 |
> |
|
107 |
> |
type(GBMixParameters), dimension(:,:), allocatable :: GBMixingMap |
108 |
> |
|
109 |
|
contains |
110 |
< |
|
111 |
< |
subroutine newGBtype(c_ident, sigma, l2b_ratio, eps, eps_ratio, mu, nu, & |
92 |
< |
status) |
110 |
> |
|
111 |
> |
subroutine newGBtype(c_ident, d, l, eps, eps_ratio, dw, status) |
112 |
|
|
113 |
|
integer, intent(in) :: c_ident |
114 |
< |
real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
96 |
< |
real( kind = dp ), intent(in) :: mu, nu |
114 |
> |
real( kind = dp ), intent(in) :: d, l, eps, eps_ratio, dw |
115 |
|
integer, intent(out) :: status |
116 |
< |
|
117 |
< |
integer :: nGBTypes, ntypes, myATID |
116 |
> |
|
117 |
> |
integer :: nGBTypes, nLJTypes, ntypes, myATID |
118 |
|
integer, pointer :: MatchList(:) => null() |
119 |
|
integer :: current, i |
120 |
|
status = 0 |
121 |
< |
|
121 |
> |
|
122 |
|
if (.not.associated(GBMap%GBtypes)) then |
123 |
< |
|
123 |
> |
|
124 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
125 |
|
nGBtypes, MatchList) |
126 |
|
|
127 |
< |
GBMap%nGBtypes = nGBtypes |
128 |
< |
|
129 |
< |
allocate(GBMap%GBtypes(nGBtypes)) |
130 |
< |
|
127 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
128 |
> |
nLJTypes, MatchList) |
129 |
> |
|
130 |
> |
GBMap%nGBtypes = nGBtypes + nLJTypes |
131 |
> |
|
132 |
> |
allocate(GBMap%GBtypes(nGBtypes + nLJTypes)) |
133 |
> |
|
134 |
|
ntypes = getSize(atypes) |
135 |
|
|
136 |
< |
allocate(GBMap%atidToGBtype(ntypes)) |
136 |
> |
allocate(GBMap%atidToGBtype(ntypes)) |
137 |
> |
endif |
138 |
> |
|
139 |
> |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
140 |
> |
current = GBMap%currentGBtype |
141 |
> |
|
142 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
143 |
> |
|
144 |
> |
GBMap%atidToGBtype(myATID) = current |
145 |
> |
GBMap%GBtypes(current)%atid = myATID |
146 |
> |
GBMap%GBtypes(current)%d = d |
147 |
> |
GBMap%GBtypes(current)%l = l |
148 |
> |
GBMap%GBtypes(current)%eps = eps |
149 |
> |
GBMap%GBtypes(current)%eps_ratio = eps_ratio |
150 |
> |
GBMap%GBtypes(current)%dw = dw |
151 |
> |
GBMap%GBtypes(current)%isLJ = .false. |
152 |
> |
|
153 |
> |
return |
154 |
> |
end subroutine newGBtype |
155 |
> |
|
156 |
> |
subroutine complete_GB_FF(status) |
157 |
> |
integer :: status |
158 |
> |
integer :: i, j, l, m, lm, function_type |
159 |
> |
real(kind=dp) :: thisDP, sigma |
160 |
> |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
161 |
> |
logical :: thisProperty |
162 |
> |
|
163 |
> |
status = 0 |
164 |
> |
if (GBMap%currentGBtype == 0) then |
165 |
> |
call handleError("complete_GB_FF", "No members in GBMap") |
166 |
> |
status = -1 |
167 |
> |
return |
168 |
> |
end if |
169 |
> |
|
170 |
> |
nAtypes = getSize(atypes) |
171 |
> |
|
172 |
> |
if (nAtypes == 0) then |
173 |
> |
status = -1 |
174 |
> |
return |
175 |
> |
end if |
176 |
> |
|
177 |
> |
! atypes comes from c side |
178 |
> |
do i = 1, nAtypes |
179 |
|
|
180 |
< |
!! initialize atidToGBtype to -1 so that we can use this |
181 |
< |
!! array to figure out which atom comes first in the GBLJ |
182 |
< |
!! routine |
180 |
> |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
181 |
> |
call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty) |
182 |
> |
|
183 |
> |
if (thisProperty) then |
184 |
> |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
185 |
> |
current = GBMap%currentGBtype |
186 |
> |
|
187 |
> |
GBMap%atidToGBtype(myATID) = current |
188 |
> |
GBMap%GBtypes(current)%atid = myATID |
189 |
> |
GBMap%GBtypes(current)%isLJ = .true. |
190 |
> |
GBMap%GBtypes(current)%d = getSigma(myATID) |
191 |
> |
GBMap%GBtypes(current)%l = GBMap%GBtypes(current)%d |
192 |
> |
GBMap%GBtypes(current)%eps = getEpsilon(myATID) |
193 |
> |
GBMap%GBtypes(current)%eps_ratio = 1.0_dp |
194 |
> |
GBMap%GBtypes(current)%dw = 1.0_dp |
195 |
> |
|
196 |
> |
endif |
197 |
> |
|
198 |
> |
end do |
199 |
> |
|
200 |
> |
haveGBMap = .true. |
201 |
|
|
202 |
< |
do i = 1, ntypes |
203 |
< |
GBMap%atidToGBtype(i) = -1 |
123 |
< |
enddo |
202 |
> |
mu = getGayBerneMu() |
203 |
> |
nu = getGayBerneNu() |
204 |
|
|
205 |
+ |
|
206 |
+ |
end subroutine complete_GB_FF |
207 |
+ |
|
208 |
+ |
subroutine createGBMixingMap() |
209 |
+ |
integer :: nGBtypes, i, j |
210 |
+ |
real (kind = dp) :: d1, l1, e1, er1, dw1 |
211 |
+ |
real (kind = dp) :: d2, l2, e2, er2, dw2 |
212 |
+ |
real (kind = dp) :: er, ermu, xp, ap2 |
213 |
+ |
|
214 |
+ |
if (GBMap%currentGBtype == 0) then |
215 |
+ |
call handleError("GB", "No members in GBMap") |
216 |
+ |
return |
217 |
+ |
end if |
218 |
+ |
|
219 |
+ |
nGBtypes = GBMap%nGBtypes |
220 |
+ |
|
221 |
+ |
if (.not. allocated(GBMixingMap)) then |
222 |
+ |
allocate(GBMixingMap(nGBtypes, nGBtypes)) |
223 |
|
endif |
224 |
|
|
225 |
< |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
128 |
< |
current = GBMap%currentGBtype |
225 |
> |
do i = 1, nGBtypes |
226 |
|
|
227 |
< |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
228 |
< |
GBMap%atidToGBtype(myATID) = current |
229 |
< |
GBMap%GBtypes(current)%atid = myATID |
230 |
< |
GBMap%GBtypes(current)%sigma = sigma |
231 |
< |
GBMap%GBtypes(current)%l2b_ratio = l2b_ratio |
135 |
< |
GBMap%GBtypes(current)%eps = eps |
136 |
< |
GBMap%GBtypes(current)%eps_ratio = eps_ratio |
137 |
< |
GBMap%GBtypes(current)%mu = mu |
138 |
< |
GBMap%GBtypes(current)%nu = nu |
139 |
< |
GBMap%GBtypes(current)%sigma_l = sigma*l2b_ratio |
140 |
< |
GBMap%GBtypes(current)%eps_l = eps*eps_ratio |
227 |
> |
d1 = GBMap%GBtypes(i)%d |
228 |
> |
l1 = GBMap%GBtypes(i)%l |
229 |
> |
e1 = GBMap%GBtypes(i)%eps |
230 |
> |
er1 = GBMap%GBtypes(i)%eps_ratio |
231 |
> |
dw1 = GBMap%GBtypes(i)%dw |
232 |
|
|
233 |
< |
return |
143 |
< |
end subroutine newGBtype |
233 |
> |
do j = i, nGBtypes |
234 |
|
|
235 |
+ |
d2 = GBMap%GBtypes(j)%d |
236 |
+ |
l2 = GBMap%GBtypes(j)%l |
237 |
+ |
e2 = GBMap%GBtypes(j)%eps |
238 |
+ |
er2 = GBMap%GBtypes(j)%eps_ratio |
239 |
+ |
dw2 = GBMap%GBtypes(j)%dw |
240 |
+ |
|
241 |
+ |
GBMixingMap(i,j)%sigma0 = sqrt(d1*d1 + d2*d2) |
242 |
+ |
GBMixingMap(i,j)%xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2) |
243 |
+ |
GBMixingMap(i,j)%xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1) |
244 |
+ |
GBMixingMap(i,j)%x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / & |
245 |
+ |
((l2*l2 + d1*d1) * (l1*l1 + d2*d2)) |
246 |
+ |
|
247 |
+ |
! assumed LB mixing rules for now: |
248 |
+ |
|
249 |
+ |
GBMixingMap(i,j)%dw = 0.5_dp * (dw1 + dw2) |
250 |
+ |
GBMixingMap(i,j)%eps0 = sqrt(e1 * e2) |
251 |
+ |
|
252 |
+ |
er = sqrt(er1 * er2) |
253 |
+ |
ermu = er**(1.0_dp / mu) |
254 |
+ |
xp = (1.0_dp - ermu) / (1.0_dp + ermu) |
255 |
+ |
ap2 = 1.0_dp / (1.0_dp + ermu) |
256 |
+ |
|
257 |
+ |
GBMixingMap(i,j)%xp2 = xp*xp |
258 |
+ |
GBMixingMap(i,j)%xpap2 = xp*ap2 |
259 |
+ |
GBMixingMap(i,j)%xpapi2 = xp/ap2 |
260 |
+ |
|
261 |
+ |
if (i.ne.j) then |
262 |
+ |
GBMixingMap(j,i)%sigma0 = GBMixingMap(i,j)%sigma0 |
263 |
+ |
GBMixingMap(j,i)%dw = GBMixingMap(i,j)%dw |
264 |
+ |
GBMixingMap(j,i)%eps0 = GBMixingMap(i,j)%eps0 |
265 |
+ |
GBMixingMap(j,i)%x2 = GBMixingMap(i,j)%x2 |
266 |
+ |
GBMixingMap(j,i)%xa2 = GBMixingMap(i,j)%xa2 |
267 |
+ |
GBMixingMap(j,i)%xai2 = GBMixingMap(i,j)%xai2 |
268 |
+ |
GBMixingMap(j,i)%xp2 = GBMixingMap(i,j)%xp2 |
269 |
+ |
GBMixingMap(j,i)%xpap2 = GBMixingMap(i,j)%xpap2 |
270 |
+ |
GBMixingMap(j,i)%xpapi2 = GBMixingMap(i,j)%xpapi2 |
271 |
+ |
endif |
272 |
+ |
enddo |
273 |
+ |
enddo |
274 |
+ |
haveMixingMap = .true. |
275 |
+ |
|
276 |
+ |
end subroutine createGBMixingMap |
277 |
|
|
278 |
+ |
|
279 |
|
!! gay berne cutoff should be a parameter in globals, this is a temporary |
280 |
|
!! work around - this should be fixed when gay berne is up and running |
281 |
|
|
282 |
|
function getGayBerneCut(atomID) result(cutValue) |
283 |
|
integer, intent(in) :: atomID |
284 |
|
integer :: gbt1 |
285 |
< |
real(kind=dp) :: cutValue, sigma, l2b_ratio |
285 |
> |
real(kind=dp) :: cutValue, l, d |
286 |
|
|
287 |
|
if (GBMap%currentGBtype == 0) then |
288 |
|
call handleError("GB", "No members in GBMap") |
290 |
|
end if |
291 |
|
|
292 |
|
gbt1 = GBMap%atidToGBtype(atomID) |
293 |
< |
sigma = GBMap%GBtypes(gbt1)%sigma |
294 |
< |
l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
293 |
> |
l = GBMap%GBtypes(gbt1)%l |
294 |
> |
d = GBMap%GBtypes(gbt1)%d |
295 |
> |
cutValue = 2.5_dp*max(l,d) |
296 |
|
|
163 |
– |
cutValue = l2b_ratio*sigma*2.5_dp |
297 |
|
end function getGayBerneCut |
298 |
|
|
299 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
300 |
< |
pot, A, f, t, do_pot) |
300 |
> |
pot, Amat, f, t, do_pot) |
301 |
|
|
302 |
|
integer, intent(in) :: atom1, atom2 |
303 |
|
integer :: atid1, atid2, gbt1, gbt2, id1, id2 |
305 |
|
real (kind=dp), dimension(3), intent(in) :: d |
306 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
307 |
|
real (kind=dp) :: pot, sw, vpair |
308 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
308 |
> |
real (kind=dp), dimension(9,nLocal) :: Amat |
309 |
|
real (kind=dp), dimension(3,nLocal) :: f |
310 |
|
real (kind=dp), dimension(3,nLocal) :: t |
311 |
|
logical, intent(in) :: do_pot |
312 |
< |
real (kind = dp), dimension(3) :: ul1 |
180 |
< |
real (kind = dp), dimension(3) :: ul2 |
312 |
> |
real (kind = dp), dimension(3) :: ul1, ul2, rxu1, rxu2, uxu, rhat |
313 |
|
|
314 |
< |
real(kind=dp) :: sigma, l2b_ratio, epsilon, eps_ratio, mu, nu, sigma_l, eps_l |
315 |
< |
real(kind=dp) :: chi, chiprime, emu, s2 |
316 |
< |
real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
317 |
< |
real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
318 |
< |
real(kind=dp) :: opXdot, omXdot, opXpdot, omXpdot, pref, gfact |
319 |
< |
real(kind=dp) :: BigR, Ri, Ri2, Ri6, Ri7, Ri12, Ri13, R126, R137 |
320 |
< |
real(kind=dp) :: dru1dx, dru1dy, dru1dz |
321 |
< |
real(kind=dp) :: dru2dx, dru2dy, dru2dz |
322 |
< |
real(kind=dp) :: dBigRdx, dBigRdy, dBigRdz |
323 |
< |
real(kind=dp) :: dBigRdu1x, dBigRdu1y, dBigRdu1z |
192 |
< |
real(kind=dp) :: dBigRdu2x, dBigRdu2y, dBigRdu2z |
193 |
< |
real(kind=dp) :: dUdx, dUdy, dUdz |
194 |
< |
real(kind=dp) :: dUdu1x, dUdu1y, dUdu1z, dUdu2x, dUdu2y, dUdu2z |
195 |
< |
real(kind=dp) :: dcE, dcEdu1x, dcEdu1y, dcEdu1z, dcEdu2x, dcEdu2y, dcEdu2z |
196 |
< |
real(kind=dp) :: depsdu1x, depsdu1y, depsdu1z, depsdu2x, depsdu2y, depsdu2z |
197 |
< |
real(kind=dp) :: drdx, drdy, drdz |
198 |
< |
real(kind=dp) :: dgdx, dgdy, dgdz |
199 |
< |
real(kind=dp) :: dgdu1x, dgdu1y, dgdu1z, dgdu2x, dgdu2y, dgdu2z |
200 |
< |
real(kind=dp) :: dgpdx, dgpdy, dgpdz |
201 |
< |
real(kind=dp) :: dgpdu1x, dgpdu1y, dgpdu1z, dgpdu2x, dgpdu2y, dgpdu2z |
202 |
< |
real(kind=dp) :: line1a, line1bx, line1by, line1bz |
203 |
< |
real(kind=dp) :: line2a, line2bx, line2by, line2bz |
204 |
< |
real(kind=dp) :: line3a, line3b, line3, line3x, line3y, line3z |
205 |
< |
real(kind=dp) :: term1x, term1y, term1z, term1u1x, term1u1y, term1u1z |
206 |
< |
real(kind=dp) :: term1u2x, term1u2y, term1u2z |
207 |
< |
real(kind=dp) :: term2a, term2b, term2u1x, term2u1y, term2u1z |
208 |
< |
real(kind=dp) :: term2u2x, term2u2y, term2u2z |
209 |
< |
real(kind=dp) :: yick1, yick2, mess1, mess2 |
210 |
< |
|
314 |
> |
real (kind = dp) :: sigma0, dw, eps0, x2, xa2, xai2, xp2, xpap2, xpapi2 |
315 |
> |
real (kind = dp) :: e1, e2, eps, sigma, s3, s03, au, bu, a, b, g, g2 |
316 |
> |
real (kind = dp) :: U, BigR, R3, R6, R7, R12, R13, H, Hp, fx, fy, fz |
317 |
> |
real (kind = dp) :: dUdr, dUda, dUdb, dUdg, pref1, pref2 |
318 |
> |
logical :: i_is_lj, j_is_lj |
319 |
> |
|
320 |
> |
if (.not.haveMixingMap) then |
321 |
> |
call createGBMixingMap() |
322 |
> |
endif |
323 |
> |
|
324 |
|
#ifdef IS_MPI |
325 |
|
atid1 = atid_Row(atom1) |
326 |
|
atid2 = atid_Col(atom2) |
330 |
|
#endif |
331 |
|
|
332 |
|
gbt1 = GBMap%atidToGBtype(atid1) |
333 |
< |
gbt2 = GBMap%atidToGBtype(atid2) |
333 |
> |
gbt2 = GBMap%atidToGBtype(atid2) |
334 |
|
|
335 |
< |
if (gbt1 .eq. gbt2) then |
336 |
< |
sigma = GBMap%GBtypes(gbt1)%sigma |
224 |
< |
l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
225 |
< |
epsilon = GBMap%GBtypes(gbt1)%eps |
226 |
< |
eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
227 |
< |
mu = GBMap%GBtypes(gbt1)%mu |
228 |
< |
nu = GBMap%GBtypes(gbt1)%nu |
229 |
< |
sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
230 |
< |
eps_l = GBMap%GBtypes(gbt1)%eps_l |
231 |
< |
else |
232 |
< |
call handleError("GB", "GB-pair was called with two different GB types! OOPSE can only handle interactions for one GB type at a time.") |
233 |
< |
endif |
335 |
> |
i_is_LJ = GBMap%GBTypes(gbt1)%isLJ |
336 |
> |
j_is_LJ = GBMap%GBTypes(gbt2)%isLJ |
337 |
|
|
338 |
< |
s2 = (l2b_ratio)**2 |
339 |
< |
emu = (eps_ratio)**(1.0d0/mu) |
340 |
< |
|
341 |
< |
chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
342 |
< |
chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
343 |
< |
|
344 |
< |
r4 = r2*r2 |
345 |
< |
|
338 |
> |
sigma0 = GBMixingMap(gbt1, gbt2)%sigma0 |
339 |
> |
dw = GBMixingMap(gbt1, gbt2)%dw |
340 |
> |
eps0 = GBMixingMap(gbt1, gbt2)%eps0 |
341 |
> |
x2 = GBMixingMap(gbt1, gbt2)%x2 |
342 |
> |
xa2 = GBMixingMap(gbt1, gbt2)%xa2 |
343 |
> |
xai2 = GBMixingMap(gbt1, gbt2)%xai2 |
344 |
> |
xp2 = GBMixingMap(gbt1, gbt2)%xp2 |
345 |
> |
xpap2 = GBMixingMap(gbt1, gbt2)%xpap2 |
346 |
> |
xpapi2 = GBMixingMap(gbt1, gbt2)%xpapi2 |
347 |
> |
|
348 |
|
#ifdef IS_MPI |
349 |
< |
ul1(1) = A_Row(3,atom1) |
350 |
< |
ul1(2) = A_Row(6,atom1) |
349 |
> |
ul1(1) = A_Row(7,atom1) |
350 |
> |
ul1(2) = A_Row(8,atom1) |
351 |
|
ul1(3) = A_Row(9,atom1) |
352 |
|
|
353 |
< |
ul2(1) = A_Col(3,atom2) |
354 |
< |
ul2(2) = A_Col(6,atom2) |
353 |
> |
ul2(1) = A_Col(7,atom2) |
354 |
> |
ul2(2) = A_Col(8,atom2) |
355 |
|
ul2(3) = A_Col(9,atom2) |
356 |
|
#else |
357 |
< |
ul1(1) = A(3,atom1) |
358 |
< |
ul1(2) = A(6,atom1) |
359 |
< |
ul1(3) = A(9,atom1) |
357 |
> |
ul1(1) = Amat(7,atom1) |
358 |
> |
ul1(2) = Amat(8,atom1) |
359 |
> |
ul1(3) = Amat(9,atom1) |
360 |
|
|
361 |
< |
ul2(1) = A(3,atom2) |
362 |
< |
ul2(2) = A(6,atom2) |
363 |
< |
ul2(3) = A(9,atom2) |
361 |
> |
ul2(1) = Amat(7,atom2) |
362 |
> |
ul2(2) = Amat(8,atom2) |
363 |
> |
ul2(3) = Amat(9,atom2) |
364 |
|
#endif |
365 |
|
|
366 |
< |
dru1dx = ul1(1) |
367 |
< |
dru2dx = ul2(1) |
368 |
< |
dru1dy = ul1(2) |
369 |
< |
dru2dy = ul2(2) |
370 |
< |
dru1dz = ul1(3) |
371 |
< |
dru2dz = ul2(3) |
267 |
< |
|
268 |
< |
drdx = d(1) / r |
269 |
< |
drdy = d(2) / r |
270 |
< |
drdz = d(3) / r |
271 |
< |
|
272 |
< |
! do some dot products: |
273 |
< |
! NB the r in these dot products is the actual intermolecular vector, |
274 |
< |
! and is not the unit vector in that direction. |
275 |
< |
|
276 |
< |
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
277 |
< |
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
278 |
< |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
366 |
> |
if (i_is_LJ) then |
367 |
> |
a = 0.0_dp |
368 |
> |
ul1 = 0.0_dp |
369 |
> |
else |
370 |
> |
a = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
371 |
> |
endif |
372 |
|
|
373 |
< |
! This stuff is all for the calculation of g(Chi) and dgdx |
374 |
< |
! Line numbers roughly follow the lines in equation A25 of Luckhurst |
375 |
< |
! et al. Liquid Crystals 8, 451-464 (1990). |
376 |
< |
! We note however, that there are some major typos in that Appendix |
377 |
< |
! of the Luckhurst paper, particularly in equations A23, A29 and A31 |
378 |
< |
! We have attempted to correct them below. |
286 |
< |
|
287 |
< |
dotsum = rdotu1+rdotu2 |
288 |
< |
dotdiff = rdotu1-rdotu2 |
289 |
< |
ds2 = dotsum*dotsum |
290 |
< |
dd2 = dotdiff*dotdiff |
291 |
< |
|
292 |
< |
opXdot = 1.0d0 + Chi*u1dotu2 |
293 |
< |
omXdot = 1.0d0 - Chi*u1dotu2 |
294 |
< |
opXpdot = 1.0d0 + ChiPrime*u1dotu2 |
295 |
< |
omXpdot = 1.0d0 - ChiPrime*u1dotu2 |
296 |
< |
|
297 |
< |
line1a = dotsum/opXdot |
298 |
< |
line1bx = dru1dx + dru2dx |
299 |
< |
line1by = dru1dy + dru2dy |
300 |
< |
line1bz = dru1dz + dru2dz |
301 |
< |
|
302 |
< |
line2a = dotdiff/omXdot |
303 |
< |
line2bx = dru1dx - dru2dx |
304 |
< |
line2by = dru1dy - dru2dy |
305 |
< |
line2bz = dru1dz - dru2dz |
306 |
< |
|
307 |
< |
term1x = -Chi*(line1a*line1bx + line2a*line2bx)/r2 |
308 |
< |
term1y = -Chi*(line1a*line1by + line2a*line2by)/r2 |
309 |
< |
term1z = -Chi*(line1a*line1bz + line2a*line2bz)/r2 |
310 |
< |
|
311 |
< |
line3a = ds2/opXdot |
312 |
< |
line3b = dd2/omXdot |
313 |
< |
line3 = Chi*(line3a + line3b)/r4 |
314 |
< |
line3x = d(1)*line3 |
315 |
< |
line3y = d(2)*line3 |
316 |
< |
line3z = d(3)*line3 |
317 |
< |
|
318 |
< |
dgdx = term1x + line3x |
319 |
< |
dgdy = term1y + line3y |
320 |
< |
dgdz = term1z + line3z |
373 |
> |
if (j_is_LJ) then |
374 |
> |
b = 0.0_dp |
375 |
> |
ul2 = 0.0_dp |
376 |
> |
else |
377 |
> |
b = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
378 |
> |
endif |
379 |
|
|
380 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
381 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
382 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
383 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
384 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
327 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
328 |
< |
|
329 |
< |
term2a = -line3a/opXdot |
330 |
< |
term2b = line3b/omXdot |
331 |
< |
|
332 |
< |
term2u1x = Chi*ul2(1)*(term2a + term2b) |
333 |
< |
term2u1y = Chi*ul2(2)*(term2a + term2b) |
334 |
< |
term2u1z = Chi*ul2(3)*(term2a + term2b) |
335 |
< |
term2u2x = Chi*ul1(1)*(term2a + term2b) |
336 |
< |
term2u2y = Chi*ul1(2)*(term2a + term2b) |
337 |
< |
term2u2z = Chi*ul1(3)*(term2a + term2b) |
338 |
< |
|
339 |
< |
pref = -Chi*0.5d0/r2 |
380 |
> |
if (i_is_LJ.or.j_is_LJ) then |
381 |
> |
g = 0.0_dp |
382 |
> |
else |
383 |
> |
g = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
384 |
> |
endif |
385 |
|
|
386 |
< |
dgdu1x = pref*(term1u1x+term2u1x) |
387 |
< |
dgdu1y = pref*(term1u1y+term2u1y) |
388 |
< |
dgdu1z = pref*(term1u1z+term2u1z) |
344 |
< |
dgdu2x = pref*(term1u2x+term2u2x) |
345 |
< |
dgdu2y = pref*(term1u2y+term2u2y) |
346 |
< |
dgdu2z = pref*(term1u2z+term2u2z) |
386 |
> |
au = a / r |
387 |
> |
bu = b / r |
388 |
> |
g2 = g*g |
389 |
|
|
390 |
< |
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
391 |
< |
|
392 |
< |
BigR = (r - sigma*(g**(-0.5d0)) + sigma)/sigma |
393 |
< |
Ri = 1.0d0/BigR |
394 |
< |
Ri2 = Ri*Ri |
395 |
< |
Ri6 = Ri2*Ri2*Ri2 |
396 |
< |
Ri7 = Ri6*Ri |
397 |
< |
Ri12 = Ri6*Ri6 |
398 |
< |
Ri13 = Ri6*Ri7 |
390 |
> |
H = (xa2 * au + xai2 * bu - 2.0_dp*x2*au*bu*g) / (1.0_dp - x2*g2) |
391 |
> |
Hp = (xpap2*au + xpapi2*bu - 2.0_dp*xp2*au*bu*g) / (1.0_dp - xp2*g2) |
392 |
> |
sigma = sigma0 / sqrt(1.0_dp - H) |
393 |
> |
e1 = 1.0_dp / sqrt(1.0_dp - x2*g2) |
394 |
> |
e2 = 1.0_dp - Hp |
395 |
> |
eps = eps0 * (e1**nu) * (e2**mu) |
396 |
> |
BigR = dw*sigma0 / (r - sigma + dw*sigma0) |
397 |
> |
|
398 |
> |
R3 = BigR*BigR*BigR |
399 |
> |
R6 = R3*R3 |
400 |
> |
R7 = R6 * BigR |
401 |
> |
R12 = R6*R6 |
402 |
> |
R13 = R6*R7 |
403 |
|
|
404 |
< |
gfact = (g**(-1.5d0))*0.5d0 |
404 |
> |
U = 4.0_dp * eps * (R12 - R6) |
405 |
|
|
406 |
< |
dBigRdx = drdx/sigma + dgdx*gfact |
407 |
< |
dBigRdy = drdy/sigma + dgdy*gfact |
362 |
< |
dBigRdz = drdz/sigma + dgdz*gfact |
406 |
> |
s3 = sigma*sigma*sigma |
407 |
> |
s03 = sigma0*sigma0*sigma0 |
408 |
|
|
409 |
< |
dBigRdu1x = dgdu1x*gfact |
410 |
< |
dBigRdu1y = dgdu1y*gfact |
366 |
< |
dBigRdu1z = dgdu1z*gfact |
367 |
< |
dBigRdu2x = dgdu2x*gfact |
368 |
< |
dBigRdu2y = dgdu2y*gfact |
369 |
< |
dBigRdu2z = dgdu2z*gfact |
409 |
> |
pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r) |
410 |
> |
pref2 = 8.0_dp * eps * s3 * (6.0_dp*R13 - 3.0_dp*R7) / (dw*r*s03) |
411 |
|
|
412 |
< |
! Now, we must do it again for g(ChiPrime) and dgpdx |
372 |
< |
|
373 |
< |
line1a = dotsum/opXpdot |
374 |
< |
line2a = dotdiff/omXpdot |
375 |
< |
term1x = -ChiPrime*(line1a*line1bx + line2a*line2bx)/r2 |
376 |
< |
term1y = -ChiPrime*(line1a*line1by + line2a*line2by)/r2 |
377 |
< |
term1z = -ChiPrime*(line1a*line1bz + line2a*line2bz)/r2 |
378 |
< |
line3a = ds2/opXpdot |
379 |
< |
line3b = dd2/omXpdot |
380 |
< |
line3 = ChiPrime*(line3a + line3b)/r4 |
381 |
< |
line3x = d(1)*line3 |
382 |
< |
line3y = d(2)*line3 |
383 |
< |
line3z = d(3)*line3 |
412 |
> |
dUdr = - (pref1 * Hp + pref2 * (sigma0*sigma0*r/s3 - H)) |
413 |
|
|
414 |
< |
dgpdx = term1x + line3x |
415 |
< |
dgpdy = term1y + line3y |
387 |
< |
dgpdz = term1z + line3z |
414 |
> |
dUda = pref1 * (xpap2*au - xp2*bu*g) / (1.0_dp - xp2 * g2) & |
415 |
> |
+ pref2 * (xa2 * au - x2 *bu*g) / (1.0_dp - x2 * g2) |
416 |
|
|
417 |
< |
term1u1x = 2.00d0*(line1a+line2a)*d(1) |
418 |
< |
term1u1y = 2.00d0*(line1a+line2a)*d(2) |
391 |
< |
term1u1z = 2.00d0*(line1a+line2a)*d(3) |
392 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
393 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
394 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
417 |
> |
dUdb = pref1 * (xpapi2*bu - xp2*au*g) / (1.0_dp - xp2 * g2) & |
418 |
> |
+ pref2 * (xai2 * bu - x2 *au*g) / (1.0_dp - x2 * g2) |
419 |
|
|
420 |
< |
term2a = -line3a/opXpdot |
421 |
< |
term2b = line3b/omXpdot |
422 |
< |
|
423 |
< |
term2u1x = ChiPrime*ul2(1)*(term2a + term2b) |
424 |
< |
term2u1y = ChiPrime*ul2(2)*(term2a + term2b) |
425 |
< |
term2u1z = ChiPrime*ul2(3)*(term2a + term2b) |
426 |
< |
term2u2x = ChiPrime*ul1(1)*(term2a + term2b) |
403 |
< |
term2u2y = ChiPrime*ul1(2)*(term2a + term2b) |
404 |
< |
term2u2z = ChiPrime*ul1(3)*(term2a + term2b) |
405 |
< |
|
406 |
< |
pref = -ChiPrime*0.5d0/r2 |
407 |
< |
|
408 |
< |
dgpdu1x = pref*(term1u1x+term2u1x) |
409 |
< |
dgpdu1y = pref*(term1u1y+term2u1y) |
410 |
< |
dgpdu1z = pref*(term1u1z+term2u1z) |
411 |
< |
dgpdu2x = pref*(term1u2x+term2u2x) |
412 |
< |
dgpdu2y = pref*(term1u2y+term2u2y) |
413 |
< |
dgpdu2z = pref*(term1u2z+term2u2z) |
414 |
< |
|
415 |
< |
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
416 |
< |
gmu = gp**mu |
417 |
< |
gpi = 1.0d0 / gp |
418 |
< |
gmum = gmu*gpi |
420 |
> |
dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) & |
421 |
> |
+ 8.0_dp * eps * mu * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / & |
422 |
> |
(1.0_dp - xp2 * g2) / e2 & |
423 |
> |
+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * & |
424 |
> |
(x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03) |
425 |
> |
|
426 |
> |
rhat = d / r |
427 |
|
|
428 |
< |
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
429 |
< |
!!$ |
430 |
< |
!!$ dcE = -(curlyE**3)*Chi*Chi*u1dotu2 |
423 |
< |
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
428 |
> |
fx = -dUdr * rhat(1) - dUda * ul1(1) - dUdb * ul2(1) |
429 |
> |
fy = -dUdr * rhat(2) - dUda * ul1(2) - dUdb * ul2(2) |
430 |
> |
fx = -dUdr * rhat(3) - dUda * ul1(3) - dUdb * ul2(3) |
431 |
|
|
432 |
< |
dcEdu1x = dcE*ul2(1) |
433 |
< |
dcEdu1y = dcE*ul2(2) |
434 |
< |
dcEdu1z = dcE*ul2(3) |
435 |
< |
dcEdu2x = dcE*ul1(1) |
429 |
< |
dcEdu2y = dcE*ul1(2) |
430 |
< |
dcEdu2z = dcE*ul1(3) |
431 |
< |
|
432 |
< |
enu = curlyE**nu |
433 |
< |
enum = enu/curlyE |
434 |
< |
|
435 |
< |
eps = epsilon*enu*gmu |
436 |
< |
|
437 |
< |
yick1 = epsilon*enu*mu*gmum |
438 |
< |
yick2 = epsilon*gmu*nu*enum |
439 |
< |
|
440 |
< |
depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
441 |
< |
depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
442 |
< |
depsdu1z = yick1*dgpdu1z + yick2*dcEdu1z |
443 |
< |
depsdu2x = yick1*dgpdu2x + yick2*dcEdu2x |
444 |
< |
depsdu2y = yick1*dgpdu2y + yick2*dcEdu2y |
445 |
< |
depsdu2z = yick1*dgpdu2z + yick2*dcEdu2z |
446 |
< |
|
447 |
< |
R126 = Ri12 - Ri6 |
448 |
< |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
449 |
< |
|
450 |
< |
mess1 = gmu*R137 |
451 |
< |
mess2 = R126*mu*gmum |
452 |
< |
|
453 |
< |
dUdx = 4.0d0*epsilon*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
454 |
< |
dUdy = 4.0d0*epsilon*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
455 |
< |
dUdz = 4.0d0*epsilon*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
456 |
< |
|
457 |
< |
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
458 |
< |
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
459 |
< |
dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z)*sw |
460 |
< |
dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x)*sw |
461 |
< |
dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y)*sw |
462 |
< |
dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z)*sw |
463 |
< |
|
432 |
> |
rxu1 = cross_product(d, ul1) |
433 |
> |
rxu2 = cross_product(d, ul2) |
434 |
> |
uxu = cross_product(ul1, ul2) |
435 |
> |
|
436 |
|
#ifdef IS_MPI |
437 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
438 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
439 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
437 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
438 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
439 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
440 |
|
|
441 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
442 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
443 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
441 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
442 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
443 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
444 |
|
|
445 |
< |
t_Row(1,atom1) = t_Row(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
446 |
< |
t_Row(2,atom1) = t_Row(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
447 |
< |
t_Row(3,atom1) = t_Row(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
448 |
< |
|
449 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(3)*dUdu2y + ul2(2)*dUdu2z |
450 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(1)*dUdu2z + ul2(3)*dUdu2x |
451 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(2)*dUdu2x + ul2(1)*dUdu2y |
445 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + dUda*rxu1(1) - dUdg*uxu(1) |
446 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + dUda*rxu1(2) - dUdg*uxu(2) |
447 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + dUda*rxu1(3) - dUdg*uxu(3) |
448 |
> |
|
449 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + dUdb*rxu2(1) + dUdg*uxu(1) |
450 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + dUdb*rxu2(2) + dUdg*uxu(2) |
451 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + dUdb*rxu2(3) + dUdg*uxu(3) |
452 |
|
#else |
453 |
< |
f(1,atom1) = f(1,atom1) + dUdx |
454 |
< |
f(2,atom1) = f(2,atom1) + dUdy |
455 |
< |
f(3,atom1) = f(3,atom1) + dUdz |
453 |
> |
f(1,atom1) = f(1,atom1) + fx |
454 |
> |
f(2,atom1) = f(2,atom1) + fy |
455 |
> |
f(3,atom1) = f(3,atom1) + fz |
456 |
|
|
457 |
< |
f(1,atom2) = f(1,atom2) - dUdx |
458 |
< |
f(2,atom2) = f(2,atom2) - dUdy |
459 |
< |
f(3,atom2) = f(3,atom2) - dUdz |
457 |
> |
f(1,atom2) = f(1,atom2) - fx |
458 |
> |
f(2,atom2) = f(2,atom2) - fy |
459 |
> |
f(3,atom2) = f(3,atom2) - fz |
460 |
|
|
461 |
< |
t(1,atom1) = t(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
462 |
< |
t(2,atom1) = t(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
463 |
< |
t(3,atom1) = t(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
464 |
< |
|
465 |
< |
t(1,atom2) = t(1,atom2)- ul2(3)*dUdu2y + ul2(2)*dUdu2z |
466 |
< |
t(2,atom2) = t(2,atom2)- ul2(1)*dUdu2z + ul2(3)*dUdu2x |
467 |
< |
t(3,atom2) = t(3,atom2)- ul2(2)*dUdu2x + ul2(1)*dUdu2y |
461 |
> |
t(1,atom1) = t(1,atom1) + dUda*rxu1(1) - dUdg*uxu(1) |
462 |
> |
t(2,atom1) = t(2,atom1) + dUda*rxu1(2) - dUdg*uxu(2) |
463 |
> |
t(3,atom1) = t(3,atom1) + dUda*rxu1(3) - dUdg*uxu(3) |
464 |
> |
|
465 |
> |
t(1,atom2) = t(1,atom2) + dUdb*rxu2(1) + dUdg*uxu(1) |
466 |
> |
t(2,atom2) = t(2,atom2) + dUdb*rxu2(2) + dUdg*uxu(2) |
467 |
> |
t(3,atom2) = t(3,atom2) + dUdb*rxu2(3) + dUdg*uxu(3) |
468 |
|
#endif |
469 |
|
|
470 |
|
if (do_pot) then |
471 |
|
#ifdef IS_MPI |
472 |
< |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
473 |
< |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
472 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0*U*sw |
473 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0*U*sw |
474 |
|
#else |
475 |
< |
pot = pot + 4.0*eps*R126*sw |
475 |
> |
pot = pot + U*sw |
476 |
|
#endif |
477 |
|
endif |
478 |
|
|
479 |
< |
vpair = vpair + 4.0*eps*R126 |
479 |
> |
vpair = vpair + U*sw |
480 |
|
#ifdef IS_MPI |
481 |
|
id1 = AtomRowToGlobal(atom1) |
482 |
|
id2 = AtomColToGlobal(atom2) |
487 |
|
|
488 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
489 |
|
|
490 |
< |
fpair(1) = fpair(1) + dUdx |
491 |
< |
fpair(2) = fpair(2) + dUdy |
492 |
< |
fpair(3) = fpair(3) + dUdz |
490 |
> |
fpair(1) = fpair(1) + fx |
491 |
> |
fpair(2) = fpair(2) + fy |
492 |
> |
fpair(3) = fpair(3) + fz |
493 |
|
|
494 |
|
endif |
495 |
|
|
496 |
|
return |
497 |
|
end subroutine do_gb_pair |
526 |
– |
|
527 |
– |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
528 |
– |
pot, A, f, t, do_pot) |
529 |
– |
|
530 |
– |
integer, intent(in) :: atom1, atom2 |
531 |
– |
integer :: id1, id2 |
532 |
– |
real (kind=dp), intent(inout) :: r, r2 |
533 |
– |
real (kind=dp), dimension(3), intent(in) :: d |
534 |
– |
real (kind=dp), dimension(3), intent(inout) :: fpair |
535 |
– |
real (kind=dp) :: pot, sw, vpair |
536 |
– |
real (kind=dp), dimension(9,nLocal) :: A |
537 |
– |
real (kind=dp), dimension(3,nLocal) :: f |
538 |
– |
real (kind=dp), dimension(3,nLocal) :: t |
539 |
– |
logical, intent(in) :: do_pot |
540 |
– |
real (kind = dp), dimension(3) :: ul |
541 |
– |
|
542 |
– |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_sigma_l |
543 |
– |
real(kind=dp) :: spar, sperp, slj, par2, perp2, sc, slj2 |
544 |
– |
real(kind=dp) :: s_par2mperp2, s_lj2ppar2 |
545 |
– |
real(kind=dp) :: enot, eperp, epar, eab, eabf,moom, mum1 |
546 |
– |
real(kind=dp) :: dx, dy, dz, drdx,drdy,drdz, rdotu |
547 |
– |
real(kind=dp) :: mess, sab, dsabdct, eprime, deprimedct, depmudct |
548 |
– |
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
549 |
– |
real(kind=dp) :: depmudux, depmuduy, depmuduz |
550 |
– |
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
551 |
– |
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
552 |
– |
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
553 |
– |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ri12, Ri13, R126, R137, prefactor |
554 |
– |
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
555 |
– |
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
556 |
– |
real(kind=dp) :: drdotudux, drdotuduy, drdotuduz |
557 |
– |
real(kind=dp) :: ljeps, ljsigma, sigmaratio, sigmaratioi |
558 |
– |
integer :: ljt1, ljt2, atid1, atid2, gbt1, gbt2 |
559 |
– |
logical :: gb_first |
560 |
– |
|
561 |
– |
#ifdef IS_MPI |
562 |
– |
atid1 = atid_Row(atom1) |
563 |
– |
atid2 = atid_Col(atom2) |
564 |
– |
#else |
565 |
– |
atid1 = atid(atom1) |
566 |
– |
atid2 = atid(atom2) |
567 |
– |
#endif |
568 |
– |
|
569 |
– |
gbt1 = GBMap%atidToGBtype(atid1) |
570 |
– |
gbt2 = GBMap%atidToGBtype(atid2) |
571 |
– |
|
572 |
– |
if (gbt1 .eq. -1) then |
573 |
– |
gb_first = .false. |
574 |
– |
if (gbt2 .eq. -1) then |
575 |
– |
call handleError("GB", "GBLJ was called without a GB type.") |
576 |
– |
endif |
577 |
– |
else |
578 |
– |
gb_first = .true. |
579 |
– |
if (gbt2 .ne. -1) then |
580 |
– |
call handleError("GB", "GBLJ was called with two GB types (instead of one).") |
581 |
– |
endif |
582 |
– |
endif |
583 |
– |
|
584 |
– |
ri =1/r |
585 |
– |
|
586 |
– |
dx = d(1) |
587 |
– |
dy = d(2) |
588 |
– |
dz = d(3) |
589 |
– |
|
590 |
– |
drdx = dx *ri |
591 |
– |
drdy = dy *ri |
592 |
– |
drdz = dz *ri |
593 |
– |
|
594 |
– |
if(gb_first)then |
595 |
– |
#ifdef IS_MPI |
596 |
– |
ul(1) = A_Row(3,atom1) |
597 |
– |
ul(2) = A_Row(6,atom1) |
598 |
– |
ul(3) = A_Row(9,atom1) |
599 |
– |
#else |
600 |
– |
ul(1) = A(3,atom1) |
601 |
– |
ul(2) = A(6,atom1) |
602 |
– |
ul(3) = A(9,atom1) |
603 |
– |
#endif |
604 |
– |
gb_sigma = GBMap%GBtypes(gbt1)%sigma |
605 |
– |
gb_eps = GBMap%GBtypes(gbt1)%eps |
606 |
– |
gb_eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
607 |
– |
gb_mu = GBMap%GBtypes(gbt1)%mu |
608 |
– |
gb_sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
609 |
– |
|
610 |
– |
ljsigma = getSigma(atid2) |
611 |
– |
ljeps = getEpsilon(atid2) |
612 |
– |
else |
613 |
– |
#ifdef IS_MPI |
614 |
– |
ul(1) = A_Col(3,atom2) |
615 |
– |
ul(2) = A_Col(6,atom2) |
616 |
– |
ul(3) = A_Col(9,atom2) |
617 |
– |
#else |
618 |
– |
ul(1) = A(3,atom2) |
619 |
– |
ul(2) = A(6,atom2) |
620 |
– |
ul(3) = A(9,atom2) |
621 |
– |
#endif |
622 |
– |
gb_sigma = GBMap%GBtypes(gbt2)%sigma |
623 |
– |
gb_eps = GBMap%GBtypes(gbt2)%eps |
624 |
– |
gb_eps_ratio = GBMap%GBtypes(gbt2)%eps_ratio |
625 |
– |
gb_mu = GBMap%GBtypes(gbt2)%mu |
626 |
– |
gb_sigma_l = GBMap%GBtypes(gbt2)%sigma_l |
627 |
– |
|
628 |
– |
ljsigma = getSigma(atid1) |
629 |
– |
ljeps = getEpsilon(atid1) |
630 |
– |
endif |
631 |
– |
|
632 |
– |
write(*,*) 'd u', dx, dy, dz, ul(1), ul(2), ul(3) |
633 |
– |
|
634 |
– |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
635 |
– |
|
636 |
– |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
637 |
– |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
638 |
– |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
639 |
– |
drdotudux = drdx |
640 |
– |
drdotuduy = drdy |
641 |
– |
drdotuduz = drdz |
642 |
– |
|
643 |
– |
|
644 |
– |
moom = 1.0d0 / gb_mu |
645 |
– |
mum1 = gb_mu-1 |
646 |
– |
|
647 |
– |
sperp = gb_sigma |
648 |
– |
spar = gb_sigma_l |
649 |
– |
slj = ljsigma |
650 |
– |
slj2 = slj*slj |
651 |
– |
|
652 |
– |
chioalpha2 =1-((sperp+slj)*(sperp+slj))/((spar+slj)*(spar+slj)) |
653 |
– |
sc = (sperp+slj)/2.0d0 |
498 |
|
|
655 |
– |
par2 = spar*spar |
656 |
– |
perp2 = sperp*sperp |
657 |
– |
s_par2mperp2 = par2 - perp2 |
658 |
– |
s_lj2ppar2 = slj2 + par2 |
659 |
– |
|
660 |
– |
!! check these ! left from old code |
661 |
– |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
662 |
– |
|
663 |
– |
eperp = dsqrt(gb_eps*ljeps) |
664 |
– |
epar = eperp*gb_eps_ratio |
665 |
– |
enot = dsqrt(ljeps*eperp) |
666 |
– |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
667 |
– |
|
668 |
– |
!! mess matches cleaver (eq 20) |
669 |
– |
|
670 |
– |
mess = 1-rdotu*rdotu*chioalpha2 |
671 |
– |
sab = 1.0d0/dsqrt(mess) |
672 |
– |
|
673 |
– |
write(*,*) 's', sc, sab, rdotu, chioalpha2 |
674 |
– |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
675 |
– |
|
676 |
– |
eab = 1-chipoalphap2*rdotu*rdotu |
677 |
– |
eabf = enot*eab**gb_mu |
678 |
– |
|
679 |
– |
write(*,*) 'e', enot, chipoalphap2, gb_mu, rdotu, eab, mum1 |
680 |
– |
|
681 |
– |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
682 |
– |
|
683 |
– |
BigR = (r - sab*sc + sc)/sc |
684 |
– |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
685 |
– |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
686 |
– |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
687 |
– |
dBigRdux = (-dsabdct*drdotudux)/sc |
688 |
– |
dBigRduy = (-dsabdct*drdotuduy)/sc |
689 |
– |
dBigRduz = (-dsabdct*drdotuduz)/sc |
690 |
– |
|
691 |
– |
write(*,*) 'ds dep', dsabdct, depmudct |
692 |
– |
write(*,*) 'drdotudu', drdotudux, drdotuduy, drdotuduz |
693 |
– |
depmudx = depmudct*drdotudx |
694 |
– |
depmudy = depmudct*drdotudy |
695 |
– |
depmudz = depmudct*drdotudz |
696 |
– |
depmudux = depmudct*drdotudux |
697 |
– |
depmuduy = depmudct*drdotuduy |
698 |
– |
depmuduz = depmudct*drdotuduz |
699 |
– |
|
700 |
– |
Ri = 1.0d0/BigR |
701 |
– |
Ri3 = Ri*Ri*Ri |
702 |
– |
Ri6 = Ri3*Ri3 |
703 |
– |
Ri7 = Ri6*Ri |
704 |
– |
Ri12 = Ri6*Ri6 |
705 |
– |
Ri13 = Ri6*Ri7 |
706 |
– |
R126 = Ri12 - Ri6 |
707 |
– |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
708 |
– |
|
709 |
– |
prefactor = 4.0d0 |
710 |
– |
|
711 |
– |
dUdx = prefactor*(eabf*R137*dBigRdx + R126*depmudx) |
712 |
– |
dUdy = prefactor*(eabf*R137*dBigRdy + R126*depmudy) |
713 |
– |
dUdz = prefactor*(eabf*R137*dBigRdz + R126*depmudz) |
714 |
– |
write(*,*) 'dRdu', dbigrdux, dbigrduy, dbigrduz |
715 |
– |
write(*,*) 'dEdu', depmudux, depmuduy, depmuduz |
716 |
– |
dUdux = prefactor*(eabf*R137*dBigRdux + R126*depmudux) |
717 |
– |
dUduy = prefactor*(eabf*R137*dBigRduy + R126*depmuduy) |
718 |
– |
dUduz = prefactor*(eabf*R137*dBigRduz + R126*depmuduz) |
719 |
– |
|
720 |
– |
#ifdef IS_MPI |
721 |
– |
f_Row(1,atom1) = f_Row(1,atom1) - dUdx |
722 |
– |
f_Row(2,atom1) = f_Row(2,atom1) - dUdy |
723 |
– |
f_Row(3,atom1) = f_Row(3,atom1) - dUdz |
724 |
– |
|
725 |
– |
f_Col(1,atom2) = f_Col(1,atom2) + dUdx |
726 |
– |
f_Col(2,atom2) = f_Col(2,atom2) + dUdy |
727 |
– |
f_Col(3,atom2) = f_Col(3,atom2) + dUdz |
728 |
– |
|
729 |
– |
if (gb_first) then |
730 |
– |
t_Row(1,atom1) = t_Row(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
731 |
– |
t_Row(2,atom1) = t_Row(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
732 |
– |
t_Row(3,atom1) = t_Row(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
733 |
– |
else |
734 |
– |
t_Col(1,atom2) = t_Col(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
735 |
– |
t_Col(2,atom2) = t_Col(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
736 |
– |
t_Col(3,atom2) = t_Col(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
737 |
– |
endif |
738 |
– |
#else |
739 |
– |
f(1,atom1) = f(1,atom1) + dUdx |
740 |
– |
f(2,atom1) = f(2,atom1) + dUdy |
741 |
– |
f(3,atom1) = f(3,atom1) + dUdz |
742 |
– |
|
743 |
– |
f(1,atom2) = f(1,atom2) - dUdx |
744 |
– |
f(2,atom2) = f(2,atom2) - dUdy |
745 |
– |
f(3,atom2) = f(3,atom2) - dUdz |
746 |
– |
|
747 |
– |
! torques are cross products: |
748 |
– |
|
749 |
– |
write(*,*) 'dU', dUdux, duduy, duduz |
750 |
– |
|
751 |
– |
if (gb_first) then |
752 |
– |
t(1,atom1) = t(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
753 |
– |
t(2,atom1) = t(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
754 |
– |
t(3,atom1) = t(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
755 |
– |
write(*,*) 'T1', t(1,atom1), t(2,atom1), t(3,atom1) |
756 |
– |
else |
757 |
– |
t(1,atom2) = t(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
758 |
– |
t(2,atom2) = t(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
759 |
– |
t(3,atom2) = t(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
760 |
– |
|
761 |
– |
write(*,*) 'T2', t(1,atom2), t(2,atom2), t(3,atom2) |
762 |
– |
endif |
763 |
– |
|
764 |
– |
#endif |
765 |
– |
|
766 |
– |
if (do_pot) then |
767 |
– |
#ifdef IS_MPI |
768 |
– |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
769 |
– |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
770 |
– |
#else |
771 |
– |
pot = pot + prefactor*eabf*R126*sw |
772 |
– |
#endif |
773 |
– |
endif |
774 |
– |
|
775 |
– |
vpair = vpair + 4.0*epmu*R126 |
776 |
– |
#ifdef IS_MPI |
777 |
– |
id1 = AtomRowToGlobal(atom1) |
778 |
– |
id2 = AtomColToGlobal(atom2) |
779 |
– |
#else |
780 |
– |
id1 = atom1 |
781 |
– |
id2 = atom2 |
782 |
– |
#endif |
783 |
– |
|
784 |
– |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
785 |
– |
|
786 |
– |
Fpair(1) = Fpair(1) + Dudx |
787 |
– |
Fpair(2) = Fpair(2) + Dudy |
788 |
– |
Fpair(3) = Fpair(3) + Dudz |
789 |
– |
|
790 |
– |
Endif |
791 |
– |
|
792 |
– |
return |
793 |
– |
|
794 |
– |
end subroutine do_gb_lj_pair |
795 |
– |
|
499 |
|
subroutine destroyGBTypes() |
500 |
|
|
501 |
|
GBMap%nGBtypes = 0 |
511 |
|
GBMap%atidToGBtype => null() |
512 |
|
end if |
513 |
|
|
514 |
+ |
haveMixingMap = .false. |
515 |
+ |
|
516 |
|
end subroutine destroyGBTypes |
517 |
|
|
518 |
|
end module gayberne |