40 |
|
!! |
41 |
|
|
42 |
|
|
43 |
< |
module gb_pair |
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 |
< |
|
54 |
> |
|
55 |
|
implicit none |
56 |
|
|
57 |
< |
PRIVATE |
57 |
> |
private |
58 |
|
|
59 |
< |
logical, save :: gb_pair_initialized = .false. |
60 |
< |
real(kind=dp), save :: gb_sigma |
57 |
< |
real(kind=dp), save :: gb_l2b_ratio |
58 |
< |
real(kind=dp), save :: gb_eps |
59 |
< |
real(kind=dp), save :: gb_eps_ratio |
60 |
< |
real(kind=dp), save :: gb_mu |
61 |
< |
real(kind=dp), save :: gb_nu |
59 |
> |
#define __FORTRAN90 |
60 |
> |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
61 |
|
|
62 |
< |
public :: check_gb_pair_FF |
64 |
< |
public :: set_gb_pair_params |
62 |
> |
public :: newGBtype |
63 |
|
public :: do_gb_pair |
64 |
+ |
public :: do_gb_lj_pair |
65 |
+ |
public :: getGayBerneCut |
66 |
+ |
public :: destroyGBtypes |
67 |
|
|
68 |
< |
contains |
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 |
< |
subroutine check_gb_pair_FF(status) |
81 |
< |
integer :: status |
82 |
< |
status = -1 |
83 |
< |
if (gb_pair_initialized) status = 0 |
84 |
< |
return |
85 |
< |
end subroutine check_gb_pair_FF |
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 |
< |
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
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 |
< |
gb_sigma = sigma |
100 |
< |
gb_l2b_ratio = l2b_ratio |
101 |
< |
gb_eps = eps |
102 |
< |
gb_eps_ratio = eps_ratio |
84 |
< |
gb_mu = mu |
85 |
< |
gb_nu = nu |
99 |
> |
integer :: nGBTypes, ntypes, myATID |
100 |
> |
integer, pointer :: MatchList(:) => null() |
101 |
> |
integer :: current, i |
102 |
> |
status = 0 |
103 |
|
|
104 |
< |
gb_pair_initialized = .true. |
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 set_gb_pair_params |
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 |
< |
|
168 |
> |
|
169 |
|
integer, intent(in) :: atom1, atom2 |
170 |
< |
integer :: id1, id2 |
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 |
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 |
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 |
< |
s2 = (gb_l2b_ratio)**2 |
220 |
< |
emu = (gb_eps_ratio)**(1.0d0/gb_mu) |
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 |
|
|
257 |
|
ul2(2) = A(6,atom2) |
258 |
|
ul2(3) = A(9,atom2) |
259 |
|
#endif |
260 |
< |
|
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 |
< |
|
267 |
> |
|
268 |
|
drdx = d(1) / r |
269 |
|
drdy = d(2) / r |
270 |
|
drdz = d(3) / r |
271 |
< |
|
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 |
< |
|
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) |
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 |
< |
|
286 |
> |
|
287 |
|
dotsum = rdotu1+rdotu2 |
288 |
|
dotdiff = rdotu1-rdotu2 |
289 |
|
ds2 = dotsum*dotsum |
290 |
|
dd2 = dotdiff*dotdiff |
291 |
< |
|
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 |
< |
|
296 |
> |
|
297 |
|
line1a = dotsum/opXdot |
298 |
|
line1bx = dru1dx + dru2dx |
299 |
|
line1by = dru1dy + dru2dy |
300 |
|
line1bz = dru1dz + dru2dz |
301 |
< |
|
301 |
> |
|
302 |
|
line2a = dotdiff/omXdot |
303 |
|
line2bx = dru1dx - dru2dx |
304 |
|
line2by = dru1dy - dru2dy |
305 |
|
line2bz = dru1dz - dru2dz |
306 |
< |
|
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 |
< |
|
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 |
< |
|
317 |
> |
|
318 |
|
dgdx = term1x + line3x |
319 |
|
dgdy = term1y + line3y |
320 |
|
dgdz = term1z + line3z |
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 |
< |
|
328 |
> |
|
329 |
|
term2a = -line3a/opXdot |
330 |
|
term2b = line3b/omXdot |
331 |
< |
|
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 |
< |
|
338 |
> |
|
339 |
|
pref = -Chi*0.5d0/r2 |
340 |
|
|
341 |
|
dgdu1x = pref*(term1u1x+term2u1x) |
346 |
|
dgdu2z = pref*(term1u2z+term2u2z) |
347 |
|
|
348 |
|
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
349 |
< |
|
350 |
< |
BigR = (r - gb_sigma*(g**(-0.5d0)) + gb_sigma)/gb_sigma |
349 |
> |
|
350 |
> |
BigR = (r - sigma*(g**(-0.5d0)) + sigma)/sigma |
351 |
|
Ri = 1.0d0/BigR |
352 |
|
Ri2 = Ri*Ri |
353 |
|
Ri6 = Ri2*Ri2*Ri2 |
357 |
|
|
358 |
|
gfact = (g**(-1.5d0))*0.5d0 |
359 |
|
|
360 |
< |
dBigRdx = drdx/gb_sigma + dgdx*gfact |
361 |
< |
dBigRdy = drdy/gb_sigma + dgdy*gfact |
362 |
< |
dBigRdz = drdz/gb_sigma + dgdz*gfact |
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 |
381 |
|
line3x = d(1)*line3 |
382 |
|
line3y = d(2)*line3 |
383 |
|
line3z = d(3)*line3 |
384 |
< |
|
384 |
> |
|
385 |
|
dgpdx = term1x + line3x |
386 |
|
dgpdy = term1y + line3y |
387 |
|
dgpdz = term1z + line3z |
388 |
< |
|
389 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
390 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
391 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
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 |
< |
|
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 |
< |
|
405 |
> |
|
406 |
|
pref = -ChiPrime*0.5d0/r2 |
407 |
< |
|
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 |
< |
|
414 |
> |
|
415 |
|
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
416 |
< |
gmu = gp**gb_mu |
416 |
> |
gmu = gp**mu |
417 |
|
gpi = 1.0d0 / gp |
418 |
|
gmum = gmu*gpi |
419 |
|
|
320 |
– |
! write(*,*) atom1, atom2, Chi, u1dotu2 |
420 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
421 |
< |
|
421 |
> |
!!$ |
422 |
> |
!!$ dcE = -(curlyE**3)*Chi*Chi*u1dotu2 |
423 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
424 |
|
|
425 |
|
dcEdu1x = dcE*ul2(1) |
428 |
|
dcEdu2x = dcE*ul1(1) |
429 |
|
dcEdu2y = dcE*ul1(2) |
430 |
|
dcEdu2z = dcE*ul1(3) |
431 |
< |
|
432 |
< |
enu = curlyE**gb_nu |
431 |
> |
|
432 |
> |
enu = curlyE**nu |
433 |
|
enum = enu/curlyE |
434 |
+ |
|
435 |
+ |
eps = epsilon*enu*gmu |
436 |
|
|
437 |
< |
eps = gb_eps*enu*gmu |
437 |
> |
yick1 = epsilon*enu*mu*gmum |
438 |
> |
yick2 = epsilon*gmu*nu*enum |
439 |
|
|
337 |
– |
yick1 = gb_eps*enu*gb_mu*gmum |
338 |
– |
yick2 = gb_eps*gmu*gb_nu*enum |
339 |
– |
|
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 |
< |
|
446 |
> |
|
447 |
|
R126 = Ri12 - Ri6 |
448 |
|
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
449 |
< |
|
449 |
> |
|
450 |
|
mess1 = gmu*R137 |
451 |
< |
mess2 = R126*gb_mu*gmum |
452 |
< |
|
453 |
< |
dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
454 |
< |
dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
455 |
< |
dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
456 |
< |
|
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 |
< |
|
463 |
> |
|
464 |
|
#ifdef IS_MPI |
465 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
466 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
467 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
468 |
< |
|
468 |
> |
|
469 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
470 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
471 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
472 |
< |
|
473 |
< |
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
474 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
475 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
476 |
< |
|
477 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
478 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
479 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
472 |
> |
|
473 |
> |
t_Row(1,atom1) = t_Row(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
474 |
> |
t_Row(2,atom1) = t_Row(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
475 |
> |
t_Row(3,atom1) = t_Row(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
476 |
> |
|
477 |
> |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(3)*dUdu2y + ul2(2)*dUdu2z |
478 |
> |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(1)*dUdu2z + ul2(3)*dUdu2x |
479 |
> |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(2)*dUdu2x + ul2(1)*dUdu2y |
480 |
|
#else |
481 |
|
f(1,atom1) = f(1,atom1) + dUdx |
482 |
|
f(2,atom1) = f(2,atom1) + dUdy |
483 |
|
f(3,atom1) = f(3,atom1) + dUdz |
484 |
< |
|
484 |
> |
|
485 |
|
f(1,atom2) = f(1,atom2) - dUdx |
486 |
|
f(2,atom2) = f(2,atom2) - dUdy |
487 |
|
f(3,atom2) = f(3,atom2) - dUdz |
488 |
< |
|
489 |
< |
t(1,atom1) = t(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
490 |
< |
t(2,atom1) = t(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
491 |
< |
t(3,atom1) = t(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
492 |
< |
|
493 |
< |
t(1,atom2) = t(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
494 |
< |
t(2,atom2) = t(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
495 |
< |
t(3,atom2) = t(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
488 |
> |
|
489 |
> |
t(1,atom1) = t(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
490 |
> |
t(2,atom1) = t(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
491 |
> |
t(3,atom1) = t(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
492 |
> |
|
493 |
> |
t(1,atom2) = t(1,atom2)- ul2(3)*dUdu2y + ul2(2)*dUdu2z |
494 |
> |
t(2,atom2) = t(2,atom2)- ul2(1)*dUdu2z + ul2(3)*dUdu2x |
495 |
> |
t(3,atom2) = t(3,atom2)- ul2(2)*dUdu2x + ul2(1)*dUdu2y |
496 |
|
#endif |
497 |
< |
|
497 |
> |
|
498 |
|
if (do_pot) then |
499 |
|
#ifdef IS_MPI |
500 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
501 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
500 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
501 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
502 |
|
#else |
503 |
|
pot = pot + 4.0*eps*R126*sw |
504 |
|
#endif |
505 |
|
endif |
506 |
< |
|
506 |
> |
|
507 |
|
vpair = vpair + 4.0*eps*R126 |
508 |
|
#ifdef IS_MPI |
509 |
|
id1 = AtomRowToGlobal(atom1) |
512 |
|
id1 = atom1 |
513 |
|
id2 = atom2 |
514 |
|
#endif |
515 |
< |
|
515 |
> |
|
516 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
517 |
< |
|
517 |
> |
|
518 |
|
fpair(1) = fpair(1) + dUdx |
519 |
|
fpair(2) = fpair(2) + dUdy |
520 |
|
fpair(3) = fpair(3) + dUdz |
521 |
+ |
|
522 |
+ |
endif |
523 |
+ |
|
524 |
+ |
return |
525 |
+ |
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 |
654 |
+ |
|
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 |
< |
end subroutine do_gb_pair |
793 |
> |
|
794 |
> |
end subroutine do_gb_lj_pair |
795 |
|
|
796 |
< |
end module gb_pair |
796 |
> |
subroutine destroyGBTypes() |
797 |
> |
|
798 |
> |
GBMap%nGBtypes = 0 |
799 |
> |
GBMap%currentGBtype = 0 |
800 |
> |
|
801 |
> |
if (associated(GBMap%GBtypes)) then |
802 |
> |
deallocate(GBMap%GBtypes) |
803 |
> |
GBMap%GBtypes => null() |
804 |
> |
end if |
805 |
> |
|
806 |
> |
if (associated(GBMap%atidToGBtype)) then |
807 |
> |
deallocate(GBMap%atidToGBtype) |
808 |
> |
GBMap%atidToGBtype => null() |
809 |
> |
end if |
810 |
> |
|
811 |
> |
end subroutine destroyGBTypes |
812 |
> |
|
813 |
> |
end module gayberne |
814 |
> |
|