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 |
module gayberne |
44 |
use force_globals |
45 |
use definitions |
46 |
use simulation |
47 |
use atype_module |
48 |
use vector_class |
49 |
use status |
50 |
use lj |
51 |
#ifdef IS_MPI |
52 |
use mpiSimulation |
53 |
#endif |
54 |
|
55 |
implicit none |
56 |
|
57 |
private |
58 |
|
59 |
#define __FORTRAN90 |
60 |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
61 |
|
62 |
public :: newGBtype |
63 |
public :: do_gb_pair |
64 |
public :: do_gb_lj_pair |
65 |
public :: getGayBerneCut |
66 |
public :: destroyGBtypes |
67 |
|
68 |
type :: GBtype |
69 |
integer :: atid |
70 |
real(kind = dp ) :: sigma |
71 |
real(kind = dp ) :: l2b_ratio |
72 |
real(kind = dp ) :: eps |
73 |
real(kind = dp ) :: eps_ratio |
74 |
real(kind = dp ) :: mu |
75 |
real(kind = dp ) :: nu |
76 |
real(kind = dp ) :: sigma_l |
77 |
real(kind = dp ) :: eps_l |
78 |
end type GBtype |
79 |
|
80 |
type, private :: GBList |
81 |
integer :: nGBtypes = 0 |
82 |
integer :: currentGBtype = 0 |
83 |
type(GBtype), pointer :: GBtypes(:) => null() |
84 |
integer, pointer :: atidToGBtype(:) => null() |
85 |
end type GBList |
86 |
|
87 |
type(GBList), save :: GBMap |
88 |
|
89 |
contains |
90 |
|
91 |
subroutine newGBtype(c_ident, sigma, l2b_ratio, eps, eps_ratio, mu, nu, & |
92 |
status) |
93 |
|
94 |
integer, intent(in) :: c_ident |
95 |
real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
96 |
real( kind = dp ), intent(in) :: mu, nu |
97 |
integer, intent(out) :: status |
98 |
|
99 |
integer :: nGBTypes, ntypes, myATID |
100 |
integer, pointer :: MatchList(:) => null() |
101 |
integer :: current, i |
102 |
status = 0 |
103 |
|
104 |
if (.not.associated(GBMap%GBtypes)) then |
105 |
|
106 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
107 |
nGBtypes, MatchList) |
108 |
|
109 |
GBMap%nGBtypes = nGBtypes |
110 |
|
111 |
allocate(GBMap%GBtypes(nGBtypes)) |
112 |
|
113 |
ntypes = getSize(atypes) |
114 |
|
115 |
allocate(GBMap%atidToGBtype(ntypes)) |
116 |
|
117 |
!! initialize atidToGBtype to -1 so that we can use this |
118 |
!! array to figure out which atom comes first in the GBLJ |
119 |
!! routine |
120 |
|
121 |
do i = 1, ntypes |
122 |
GBMap%atidToGBtype(i) = -1 |
123 |
enddo |
124 |
|
125 |
endif |
126 |
|
127 |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
128 |
current = GBMap%currentGBtype |
129 |
|
130 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
131 |
GBMap%atidToGBtype(myATID) = current |
132 |
GBMap%GBtypes(current)%atid = myATID |
133 |
GBMap%GBtypes(current)%sigma = sigma |
134 |
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 |
141 |
|
142 |
return |
143 |
end subroutine newGBtype |
144 |
|
145 |
|
146 |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
147 |
!! work around - this should be fixed when gay berne is up and running |
148 |
|
149 |
function getGayBerneCut(atomID) result(cutValue) |
150 |
integer, intent(in) :: atomID |
151 |
integer :: gbt1 |
152 |
real(kind=dp) :: cutValue, sigma, l2b_ratio |
153 |
|
154 |
if (GBMap%currentGBtype == 0) then |
155 |
call handleError("GB", "No members in GBMap") |
156 |
return |
157 |
end if |
158 |
|
159 |
gbt1 = GBMap%atidToGBtype(atomID) |
160 |
sigma = GBMap%GBtypes(gbt1)%sigma |
161 |
l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
162 |
|
163 |
cutValue = l2b_ratio*sigma*2.5_dp |
164 |
end function getGayBerneCut |
165 |
|
166 |
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
167 |
pot, A, f, t, do_pot) |
168 |
|
169 |
integer, intent(in) :: atom1, atom2 |
170 |
integer :: atid1, atid2, gbt1, gbt2, id1, id2 |
171 |
real (kind=dp), intent(inout) :: r, r2 |
172 |
real (kind=dp), dimension(3), intent(in) :: d |
173 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
174 |
real (kind=dp) :: pot, sw, vpair |
175 |
real (kind=dp), dimension(9,nLocal) :: A |
176 |
real (kind=dp), dimension(3,nLocal) :: f |
177 |
real (kind=dp), dimension(3,nLocal) :: t |
178 |
logical, intent(in) :: do_pot |
179 |
real (kind = dp), dimension(3) :: ul1 |
180 |
real (kind = dp), dimension(3) :: ul2 |
181 |
|
182 |
real(kind=dp) :: sigma, l2b_ratio, epsilon, eps_ratio, mu, nu, sigma_l, eps_l |
183 |
real(kind=dp) :: chi, chiprime, emu, s2 |
184 |
real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
185 |
real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
186 |
real(kind=dp) :: opXdot, omXdot, opXpdot, omXpdot, pref, gfact |
187 |
real(kind=dp) :: BigR, Ri, Ri2, Ri6, Ri7, Ri12, Ri13, R126, R137 |
188 |
real(kind=dp) :: dru1dx, dru1dy, dru1dz |
189 |
real(kind=dp) :: dru2dx, dru2dy, dru2dz |
190 |
real(kind=dp) :: dBigRdx, dBigRdy, dBigRdz |
191 |
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 |
|
211 |
#ifdef IS_MPI |
212 |
atid1 = atid_Row(atom1) |
213 |
atid2 = atid_Col(atom2) |
214 |
#else |
215 |
atid1 = atid(atom1) |
216 |
atid2 = atid(atom2) |
217 |
#endif |
218 |
|
219 |
gbt1 = GBMap%atidToGBtype(atid1) |
220 |
gbt2 = GBMap%atidToGBtype(atid2) |
221 |
|
222 |
if (gbt1 .eq. gbt2) then |
223 |
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 |
234 |
|
235 |
s2 = (l2b_ratio)**2 |
236 |
emu = (eps_ratio)**(1.0d0/mu) |
237 |
|
238 |
chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
239 |
chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
240 |
|
241 |
r4 = r2*r2 |
242 |
|
243 |
#ifdef IS_MPI |
244 |
ul1(1) = A_Row(7,atom1) |
245 |
ul1(2) = A_Row(8,atom1) |
246 |
ul1(3) = A_Row(9,atom1) |
247 |
|
248 |
ul2(1) = A_Col(7,atom2) |
249 |
ul2(2) = A_Col(8,atom2) |
250 |
ul2(3) = A_Col(9,atom2) |
251 |
#else |
252 |
ul1(1) = A(7,atom1) |
253 |
ul1(2) = A(8,atom1) |
254 |
ul1(3) = A(9,atom1) |
255 |
|
256 |
ul2(1) = A(7,atom2) |
257 |
ul2(2) = A(8,atom2) |
258 |
ul2(3) = A(9,atom2) |
259 |
#endif |
260 |
|
261 |
dru1dx = ul1(1) |
262 |
dru2dx = ul2(1) |
263 |
dru1dy = ul1(2) |
264 |
dru2dy = ul2(2) |
265 |
dru1dz = ul1(3) |
266 |
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) |
279 |
|
280 |
! This stuff is all for the calculation of g(Chi) and dgdx |
281 |
! Line numbers roughly follow the lines in equation A25 of Luckhurst |
282 |
! et al. Liquid Crystals 8, 451-464 (1990). |
283 |
! We note however, that there are some major typos in that Appendix |
284 |
! of the Luckhurst paper, particularly in equations A23, A29 and A31 |
285 |
! 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 |
321 |
|
322 |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
323 |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
324 |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
325 |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
326 |
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 |
340 |
|
341 |
dgdu1x = pref*(term1u1x+term2u1x) |
342 |
dgdu1y = pref*(term1u1y+term2u1y) |
343 |
dgdu1z = pref*(term1u1z+term2u1z) |
344 |
dgdu2x = pref*(term1u2x+term2u2x) |
345 |
dgdu2y = pref*(term1u2y+term2u2y) |
346 |
dgdu2z = pref*(term1u2z+term2u2z) |
347 |
|
348 |
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
349 |
|
350 |
BigR = (r - sigma*(g**(-0.5d0)) + sigma)/sigma |
351 |
Ri = 1.0d0/BigR |
352 |
Ri2 = Ri*Ri |
353 |
Ri6 = Ri2*Ri2*Ri2 |
354 |
Ri7 = Ri6*Ri |
355 |
Ri12 = Ri6*Ri6 |
356 |
Ri13 = Ri6*Ri7 |
357 |
|
358 |
gfact = (g**(-1.5d0))*0.5d0 |
359 |
|
360 |
dBigRdx = drdx/sigma + dgdx*gfact |
361 |
dBigRdy = drdy/sigma + dgdy*gfact |
362 |
dBigRdz = drdz/sigma + dgdz*gfact |
363 |
|
364 |
dBigRdu1x = dgdu1x*gfact |
365 |
dBigRdu1y = dgdu1y*gfact |
366 |
dBigRdu1z = dgdu1z*gfact |
367 |
dBigRdu2x = dgdu2x*gfact |
368 |
dBigRdu2y = dgdu2y*gfact |
369 |
dBigRdu2z = dgdu2z*gfact |
370 |
|
371 |
! 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 |
384 |
|
385 |
dgpdx = term1x + line3x |
386 |
dgpdy = term1y + line3y |
387 |
dgpdz = term1z + line3z |
388 |
|
389 |
term1u1x = 2.00d0*(line1a+line2a)*d(1) |
390 |
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) |
395 |
|
396 |
term2a = -line3a/opXpdot |
397 |
term2b = line3b/omXpdot |
398 |
|
399 |
term2u1x = ChiPrime*ul2(1)*(term2a + term2b) |
400 |
term2u1y = ChiPrime*ul2(2)*(term2a + term2b) |
401 |
term2u1z = ChiPrime*ul2(3)*(term2a + term2b) |
402 |
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 |
419 |
|
420 |
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
421 |
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
422 |
|
423 |
dcEdu1x = dcE*ul2(1) |
424 |
dcEdu1y = dcE*ul2(2) |
425 |
dcEdu1z = dcE*ul2(3) |
426 |
dcEdu2x = dcE*ul1(1) |
427 |
dcEdu2y = dcE*ul1(2) |
428 |
dcEdu2z = dcE*ul1(3) |
429 |
|
430 |
enu = curlyE**nu |
431 |
enum = enu/curlyE |
432 |
|
433 |
eps = epsilon*enu*gmu |
434 |
|
435 |
yick1 = epsilon*enu*mu*gmum |
436 |
yick2 = epsilon*gmu*nu*enum |
437 |
|
438 |
depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
439 |
depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
440 |
depsdu1z = yick1*dgpdu1z + yick2*dcEdu1z |
441 |
depsdu2x = yick1*dgpdu2x + yick2*dcEdu2x |
442 |
depsdu2y = yick1*dgpdu2y + yick2*dcEdu2y |
443 |
depsdu2z = yick1*dgpdu2z + yick2*dcEdu2z |
444 |
|
445 |
R126 = Ri12 - Ri6 |
446 |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
447 |
|
448 |
mess1 = gmu*R137 |
449 |
mess2 = R126*mu*gmum |
450 |
|
451 |
dUdx = 4.0d0*epsilon*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
452 |
dUdy = 4.0d0*epsilon*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
453 |
dUdz = 4.0d0*epsilon*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
454 |
|
455 |
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
456 |
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
457 |
dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z)*sw |
458 |
dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x)*sw |
459 |
dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y)*sw |
460 |
dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z)*sw |
461 |
|
462 |
#ifdef IS_MPI |
463 |
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
464 |
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
465 |
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
466 |
|
467 |
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
468 |
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
469 |
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
470 |
|
471 |
t_Row(1,atom1) = t_Row(1,atom1) + ul1(3)*dUdu1y - ul1(2)*dUdu1z |
472 |
t_Row(2,atom1) = t_Row(2,atom1) + ul1(1)*dUdu1z - ul1(3)*dUdu1x |
473 |
t_Row(3,atom1) = t_Row(3,atom1) + ul1(2)*dUdu1x - ul1(1)*dUdu1y |
474 |
|
475 |
t_Col(1,atom2) = t_Col(1,atom2) + ul2(3)*dUdu2y - ul2(2)*dUdu2z |
476 |
t_Col(2,atom2) = t_Col(2,atom2) + ul2(1)*dUdu2z - ul2(3)*dUdu2x |
477 |
t_Col(3,atom2) = t_Col(3,atom2) + ul2(2)*dUdu2x - ul2(1)*dUdu2y |
478 |
#else |
479 |
f(1,atom1) = f(1,atom1) + dUdx |
480 |
f(2,atom1) = f(2,atom1) + dUdy |
481 |
f(3,atom1) = f(3,atom1) + dUdz |
482 |
|
483 |
f(1,atom2) = f(1,atom2) - dUdx |
484 |
f(2,atom2) = f(2,atom2) - dUdy |
485 |
f(3,atom2) = f(3,atom2) - dUdz |
486 |
|
487 |
t(1,atom1) = t(1,atom1) + ul1(3)*dUdu1y - ul1(2)*dUdu1z |
488 |
t(2,atom1) = t(2,atom1) + ul1(1)*dUdu1z - ul1(3)*dUdu1x |
489 |
t(3,atom1) = t(3,atom1) + ul1(2)*dUdu1x - ul1(1)*dUdu1y |
490 |
|
491 |
t(1,atom2) = t(1,atom2) + ul2(3)*dUdu2y - ul2(2)*dUdu2z |
492 |
t(2,atom2) = t(2,atom2) + ul2(1)*dUdu2z - ul2(3)*dUdu2x |
493 |
t(3,atom2) = t(3,atom2) + ul2(2)*dUdu2x - ul2(1)*dUdu2y |
494 |
#endif |
495 |
|
496 |
if (do_pot) then |
497 |
#ifdef IS_MPI |
498 |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
499 |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
500 |
#else |
501 |
pot = pot + 4.0*eps*R126*sw |
502 |
#endif |
503 |
endif |
504 |
|
505 |
vpair = vpair + 4.0*eps*R126 |
506 |
#ifdef IS_MPI |
507 |
id1 = AtomRowToGlobal(atom1) |
508 |
id2 = AtomColToGlobal(atom2) |
509 |
#else |
510 |
id1 = atom1 |
511 |
id2 = atom2 |
512 |
#endif |
513 |
|
514 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
515 |
|
516 |
fpair(1) = fpair(1) + dUdx |
517 |
fpair(2) = fpair(2) + dUdy |
518 |
fpair(3) = fpair(3) + dUdz |
519 |
|
520 |
endif |
521 |
|
522 |
return |
523 |
end subroutine do_gb_pair |
524 |
|
525 |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, rcut, sw, vpair, fpair, & |
526 |
pot, A, f, t, do_pot) |
527 |
|
528 |
integer, intent(in) :: atom1, atom2 |
529 |
integer :: id1, id2 |
530 |
real (kind=dp), intent(inout) :: r, r2, rcut |
531 |
real (kind=dp), dimension(3), intent(in) :: d |
532 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
533 |
real (kind=dp) :: pot, sw, vpair |
534 |
real (kind=dp), dimension(9,nLocal) :: A |
535 |
real (kind=dp), dimension(3,nLocal) :: f |
536 |
real (kind=dp), dimension(3,nLocal) :: t |
537 |
logical, intent(in) :: do_pot |
538 |
real (kind = dp), dimension(3) :: ul |
539 |
|
540 |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_l2b_ratio |
541 |
real(kind=dp) :: s0, l2, d2, lj2 |
542 |
real(kind=dp) :: eE, eS, eab, eabf, moom, mum1 |
543 |
real(kind=dp) :: dx, dy, dz, drdx, drdy, drdz, rdotu |
544 |
real(kind=dp) :: mess, sab, dsabdct, depmudct |
545 |
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
546 |
real(kind=dp) :: depmudux, depmuduy, depmuduz |
547 |
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
548 |
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
549 |
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
550 |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ri12, Ri13, R126, R137, prefactor |
551 |
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
552 |
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
553 |
real(kind=dp) :: drdotudux, drdotuduy, drdotuduz |
554 |
real(kind=dp) :: ljeps, ljsigma |
555 |
integer :: ljt1, ljt2, atid1, atid2, gbt1, gbt2 |
556 |
logical :: gb_first |
557 |
|
558 |
#ifdef IS_MPI |
559 |
atid1 = atid_Row(atom1) |
560 |
atid2 = atid_Col(atom2) |
561 |
#else |
562 |
atid1 = atid(atom1) |
563 |
atid2 = atid(atom2) |
564 |
#endif |
565 |
|
566 |
gbt1 = GBMap%atidToGBtype(atid1) |
567 |
gbt2 = GBMap%atidToGBtype(atid2) |
568 |
|
569 |
if (gbt1 .eq. -1) then |
570 |
gb_first = .false. |
571 |
if (gbt2 .eq. -1) then |
572 |
call handleError("GB", "GBLJ was called without a GB type.") |
573 |
endif |
574 |
else |
575 |
gb_first = .true. |
576 |
if (gbt2 .ne. -1) then |
577 |
call handleError("GB", "GBLJ was called with two GB types (instead of one).") |
578 |
endif |
579 |
endif |
580 |
|
581 |
ri =1/r |
582 |
|
583 |
dx = d(1) |
584 |
dy = d(2) |
585 |
dz = d(3) |
586 |
|
587 |
drdx = dx *ri |
588 |
drdy = dy *ri |
589 |
drdz = dz *ri |
590 |
|
591 |
if(gb_first)then |
592 |
#ifdef IS_MPI |
593 |
ul(1) = A_Row(7,atom1) |
594 |
ul(2) = A_Row(8,atom1) |
595 |
ul(3) = A_Row(9,atom1) |
596 |
#else |
597 |
ul(1) = A(7,atom1) |
598 |
ul(2) = A(8,atom1) |
599 |
ul(3) = A(9,atom1) |
600 |
#endif |
601 |
gb_sigma = GBMap%GBtypes(gbt1)%sigma |
602 |
gb_l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
603 |
gb_eps = GBMap%GBtypes(gbt1)%eps |
604 |
gb_eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
605 |
gb_mu = GBMap%GBtypes(gbt1)%mu |
606 |
|
607 |
ljsigma = getSigma(atid2) |
608 |
ljeps = getEpsilon(atid2) |
609 |
else |
610 |
#ifdef IS_MPI |
611 |
ul(1) = A_Col(7,atom2) |
612 |
ul(2) = A_Col(8,atom2) |
613 |
ul(3) = A_Col(9,atom2) |
614 |
#else |
615 |
ul(1) = A(7,atom2) |
616 |
ul(2) = A(8,atom2) |
617 |
ul(3) = A(9,atom2) |
618 |
#endif |
619 |
gb_sigma = GBMap%GBtypes(gbt2)%sigma |
620 |
gb_l2b_ratio = GBMap%GBtypes(gbt2)%l2b_ratio |
621 |
gb_eps = GBMap%GBtypes(gbt2)%eps |
622 |
gb_eps_ratio = GBMap%GBtypes(gbt2)%eps_ratio |
623 |
gb_mu = GBMap%GBtypes(gbt2)%mu |
624 |
|
625 |
ljsigma = getSigma(atid1) |
626 |
ljeps = getEpsilon(atid1) |
627 |
endif |
628 |
|
629 |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
630 |
|
631 |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
632 |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
633 |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
634 |
drdotudux = drdx |
635 |
drdotuduy = drdy |
636 |
drdotuduz = drdz |
637 |
|
638 |
l2 = (gb_sigma*gb_l2b_ratio)**2 |
639 |
d2 = gb_sigma**2 |
640 |
lj2 = ljsigma**2 |
641 |
s0 = dsqrt(d2 + lj2) |
642 |
|
643 |
chioalpha2 = (l2 - d2)/(l2 + lj2) |
644 |
|
645 |
eE = dsqrt(gb_eps*gb_eps_ratio*ljeps) |
646 |
eS = dsqrt(gb_eps*ljeps) |
647 |
moom = 1.0d0 / gb_mu |
648 |
mum1 = gb_mu-1 |
649 |
chipoalphap2 = 1 - (eE/eS)**moom |
650 |
|
651 |
!! mess matches cleaver (eq 20) |
652 |
|
653 |
mess = 1-rdotu*rdotu*chioalpha2 |
654 |
sab = 1.0d0/dsqrt(mess) |
655 |
|
656 |
dsabdct = s0*sab*sab*sab*rdotu*chioalpha2 |
657 |
|
658 |
eab = 1-chipoalphap2*rdotu*rdotu |
659 |
eabf = eS*(eab**gb_mu) |
660 |
|
661 |
depmudct = -2*eS*chipoalphap2*gb_mu*rdotu*(eab**mum1) |
662 |
|
663 |
BigR = (r - sab*s0 + s0)/s0 |
664 |
dBigRdx = (drdx -dsabdct*drdotudx)/s0 |
665 |
dBigRdy = (drdy -dsabdct*drdotudy)/s0 |
666 |
dBigRdz = (drdz -dsabdct*drdotudz)/s0 |
667 |
dBigRdux = (-dsabdct*drdotudux)/s0 |
668 |
dBigRduy = (-dsabdct*drdotuduy)/s0 |
669 |
dBigRduz = (-dsabdct*drdotuduz)/s0 |
670 |
|
671 |
depmudx = depmudct*drdotudx |
672 |
depmudy = depmudct*drdotudy |
673 |
depmudz = depmudct*drdotudz |
674 |
depmudux = depmudct*drdotudux |
675 |
depmuduy = depmudct*drdotuduy |
676 |
depmuduz = depmudct*drdotuduz |
677 |
|
678 |
Ri = 1.0d0/BigR |
679 |
Ri3 = Ri*Ri*Ri |
680 |
Ri6 = Ri3*Ri3 |
681 |
Ri7 = Ri6*Ri |
682 |
Ri12 = Ri6*Ri6 |
683 |
Ri13 = Ri6*Ri7 |
684 |
R126 = Ri12 - Ri6 |
685 |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
686 |
|
687 |
prefactor = 4.0d0 |
688 |
|
689 |
dUdx = prefactor*(eabf*R137*dBigRdx + R126*depmudx)*sw |
690 |
dUdy = prefactor*(eabf*R137*dBigRdy + R126*depmudy)*sw |
691 |
dUdz = prefactor*(eabf*R137*dBigRdz + R126*depmudz)*sw |
692 |
|
693 |
dUdux = prefactor*(eabf*R137*dBigRdux + R126*depmudux)*sw |
694 |
dUduy = prefactor*(eabf*R137*dBigRduy + R126*depmuduy)*sw |
695 |
dUduz = prefactor*(eabf*R137*dBigRduz + R126*depmuduz)*sw |
696 |
|
697 |
#ifdef IS_MPI |
698 |
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
699 |
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
700 |
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
701 |
|
702 |
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
703 |
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
704 |
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
705 |
|
706 |
if (gb_first) then |
707 |
t_Row(1,atom1) = t_Row(1,atom1) - ul(2)*dUduz + ul(3)*dUduy |
708 |
t_Row(2,atom1) = t_Row(2,atom1) - ul(3)*dUdux + ul(1)*dUduz |
709 |
t_Row(3,atom1) = t_Row(3,atom1) - ul(1)*dUduy + ul(2)*dUdux |
710 |
else |
711 |
t_Col(1,atom2) = t_Col(1,atom2) - ul(2)*dUduz + ul(3)*dUduy |
712 |
t_Col(2,atom2) = t_Col(2,atom2) - ul(3)*dUdux + ul(1)*dUduz |
713 |
t_Col(3,atom2) = t_Col(3,atom2) - ul(1)*dUduy + ul(2)*dUdux |
714 |
endif |
715 |
#else |
716 |
f(1,atom1) = f(1,atom1) + dUdx |
717 |
f(2,atom1) = f(2,atom1) + dUdy |
718 |
f(3,atom1) = f(3,atom1) + dUdz |
719 |
|
720 |
f(1,atom2) = f(1,atom2) - dUdx |
721 |
f(2,atom2) = f(2,atom2) - dUdy |
722 |
f(3,atom2) = f(3,atom2) - dUdz |
723 |
|
724 |
! torques are cross products: |
725 |
|
726 |
if (gb_first) then |
727 |
t(1,atom1) = t(1,atom1) - ul(2)*dUduz + ul(3)*dUduy |
728 |
t(2,atom1) = t(2,atom1) - ul(3)*dUdux + ul(1)*dUduz |
729 |
t(3,atom1) = t(3,atom1) - ul(1)*dUduy + ul(2)*dUdux |
730 |
else |
731 |
t(1,atom2) = t(1,atom2) - ul(2)*dUduz + ul(3)*dUduy |
732 |
t(2,atom2) = t(2,atom2) - ul(3)*dUdux + ul(1)*dUduz |
733 |
t(3,atom2) = t(3,atom2) - ul(1)*dUduy + ul(2)*dUdux |
734 |
endif |
735 |
|
736 |
#endif |
737 |
|
738 |
if (do_pot) then |
739 |
#ifdef IS_MPI |
740 |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eabf*R126*sw |
741 |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eabf*R126*sw |
742 |
#else |
743 |
pot = pot + prefactor*eabf*R126*sw |
744 |
#endif |
745 |
endif |
746 |
|
747 |
vpair = vpair + 4.0*eabf*R126 |
748 |
#ifdef IS_MPI |
749 |
id1 = AtomRowToGlobal(atom1) |
750 |
id2 = AtomColToGlobal(atom2) |
751 |
#else |
752 |
id1 = atom1 |
753 |
id2 = atom2 |
754 |
#endif |
755 |
|
756 |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
757 |
|
758 |
Fpair(1) = Fpair(1) + Dudx |
759 |
Fpair(2) = Fpair(2) + Dudy |
760 |
Fpair(3) = Fpair(3) + Dudz |
761 |
|
762 |
Endif |
763 |
|
764 |
return |
765 |
|
766 |
end subroutine do_gb_lj_pair |
767 |
|
768 |
subroutine destroyGBTypes() |
769 |
|
770 |
GBMap%nGBtypes = 0 |
771 |
GBMap%currentGBtype = 0 |
772 |
|
773 |
if (associated(GBMap%GBtypes)) then |
774 |
deallocate(GBMap%GBtypes) |
775 |
GBMap%GBtypes => null() |
776 |
end if |
777 |
|
778 |
if (associated(GBMap%atidToGBtype)) then |
779 |
deallocate(GBMap%atidToGBtype) |
780 |
GBMap%atidToGBtype => null() |
781 |
end if |
782 |
|
783 |
end subroutine destroyGBTypes |
784 |
|
785 |
end module gayberne |
786 |
|