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 |
57 |
> |
private |
58 |
|
|
59 |
+ |
logical, save :: haveGayBerneLJMap = .false. |
60 |
|
logical, save :: gb_pair_initialized = .false. |
61 |
+ |
logical, save :: gb_lj_pair_initialized = .false. |
62 |
|
real(kind=dp), save :: gb_sigma |
63 |
|
real(kind=dp), save :: gb_l2b_ratio |
64 |
|
real(kind=dp), save :: gb_eps |
65 |
|
real(kind=dp), save :: gb_eps_ratio |
66 |
|
real(kind=dp), save :: gb_mu |
67 |
|
real(kind=dp), save :: gb_nu |
68 |
+ |
real(kind=dp), save :: lj_sigma |
69 |
+ |
real(kind=dp), save :: lj_eps |
70 |
+ |
real(kind=dp), save :: gb_sigma_l |
71 |
+ |
real(kind=dp), save :: gb_eps_l |
72 |
|
|
73 |
|
public :: check_gb_pair_FF |
74 |
|
public :: set_gb_pair_params |
75 |
|
public :: do_gb_pair |
76 |
+ |
public :: getGayBerneCut |
77 |
+ |
!!$ public :: check_gb_lj_pair_FF |
78 |
+ |
!!$ public :: set_gb_lj_pair_params |
79 |
+ |
public :: do_gb_lj_pair |
80 |
+ |
public :: createGayBerneLJMap |
81 |
+ |
public :: destroyGayBerneTypes |
82 |
+ |
public :: complete_GayBerne_FF |
83 |
+ |
!!may not need |
84 |
+ |
type, private :: LJtype |
85 |
+ |
integer :: atid |
86 |
+ |
real(kind=dp) :: sigma |
87 |
+ |
real(kind=dp) :: epsilon |
88 |
+ |
end type LJtype |
89 |
+ |
!!may not need |
90 |
+ |
type, private :: LJList |
91 |
+ |
integer :: Nljtypes =0 |
92 |
+ |
integer :: currentLJtype= 0 |
93 |
+ |
type(LJtype), pointer :: LJtype(:) => null() |
94 |
+ |
integer, pointer :: atidToLJtype(:) =>null() |
95 |
+ |
end type LJList |
96 |
|
|
97 |
+ |
type(LJList), save :: LJMap |
98 |
+ |
|
99 |
+ |
type :: GayBerneLJ |
100 |
+ |
!!$ integer :: atid |
101 |
+ |
!!$ real(kind = dp ),pointer, dimension(:) :: epsil_GB =>null() |
102 |
+ |
!!$ real(kind = dp ),pointer, dimension(:) :: sigma_GB =>null() |
103 |
+ |
!!$ real(kind = dp ),pointer, dimension(:) :: epsilon_ratio =>null() |
104 |
+ |
!!$ real(kind = dp ),pointer, dimension(:) :: sigma_ratio =>null() |
105 |
+ |
!!$ real(kind = dp ),pointer, dimension(:) :: mu =>null() |
106 |
+ |
|
107 |
+ |
real(kind = dp ) :: sigma_l |
108 |
+ |
real(kind = dp ) :: sigma_s |
109 |
+ |
real(kind = dp ) :: sigma_ratio |
110 |
+ |
real(kind = dp ) :: eps_s |
111 |
+ |
real(kind = dp ) :: eps_l |
112 |
+ |
real(kind = dp ) :: eps_ratio |
113 |
+ |
integer :: c_ident |
114 |
+ |
integer :: status |
115 |
+ |
end type GayBerneLJ |
116 |
+ |
|
117 |
+ |
!!$ type, private :: gayberneLJlist |
118 |
+ |
!!$ integer:: n_gaybernelj = 0 |
119 |
+ |
!!$ integer:: currentgayberneLJ = 0 |
120 |
+ |
!!$ type(GayBerneLJ),pointer :: GayBerneLJ(:) => null() |
121 |
+ |
!!$ integer, pointer :: atidToGayBerneLJ(:) => null() |
122 |
+ |
!!$ end type gayberneLJlist |
123 |
+ |
|
124 |
+ |
type(gayberneLJ), dimension(:), allocatable :: gayBerneLJMap |
125 |
+ |
|
126 |
|
contains |
127 |
|
|
128 |
|
subroutine check_gb_pair_FF(status) |
132 |
|
return |
133 |
|
end subroutine check_gb_pair_FF |
134 |
|
|
135 |
+ |
!!$ subroutine check_gb_lj_pair_FF(status) |
136 |
+ |
!!$ integer :: status |
137 |
+ |
!!$ status = -1 |
138 |
+ |
!!$ if (gb_lj_pair_initialized) status = 0 |
139 |
+ |
!!$ return |
140 |
+ |
!!$ end subroutine check_gb_lj_pair_FF |
141 |
+ |
|
142 |
|
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
143 |
|
real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
144 |
|
real( kind = dp ), intent(in) :: mu, nu |
145 |
< |
|
145 |
> |
integer :: ntypes, nljtypes |
146 |
> |
!! integer, intent(in) :: c_ident |
147 |
> |
integer, pointer :: MatchList(:) => null () |
148 |
> |
integer :: status |
149 |
|
gb_sigma = sigma |
150 |
|
gb_l2b_ratio = l2b_ratio |
151 |
|
gb_eps = eps |
152 |
|
gb_eps_ratio = eps_ratio |
153 |
|
gb_mu = mu |
154 |
|
gb_nu = nu |
155 |
+ |
gb_sigma_l = gb_sigma*l2b_ratio |
156 |
+ |
gb_eps_l = gb_eps*gb_eps_ratio |
157 |
+ |
status = 0 |
158 |
|
|
159 |
< |
gb_pair_initialized = .true. |
159 |
> |
|
160 |
> |
|
161 |
> |
|
162 |
|
return |
163 |
|
end subroutine set_gb_pair_params |
164 |
+ |
|
165 |
+ |
!!$ subroutine set_gb_lj_pair_params(sigma_gb, l2b_ratio, eps_gb, eps_ratio, mu, nu, sigma_lj, eps_lj, c_ident, status) |
166 |
+ |
!!$ real( kind = dp ), intent(in) :: sigma_gb, l2b_ratio, eps_gb, eps_ratio, mu, nu |
167 |
+ |
!!$ real( kind = dp ), intent(in) :: sigma_lj, eps_lj |
168 |
+ |
!!$ integer, intent(in) :: c_ident |
169 |
+ |
!!$ integer :: nLJTYPES, nGayBerneTypes, ntypes, current, status |
170 |
+ |
!!$ |
171 |
+ |
!!$ integer :: myATID |
172 |
+ |
!!$ logical :: thisProperty |
173 |
+ |
!!$ real(kind=dp):: fake |
174 |
+ |
!!$ |
175 |
+ |
!!$ status = 0 |
176 |
+ |
!!$ |
177 |
+ |
!!$ if(.not.associated(LJMap%Ljtype)) then |
178 |
|
|
179 |
+ |
!!$ call getMatchingElementList(atypes, "is_GayBerne", .true., & |
180 |
+ |
!!$ nGayBerneTypes, MatchList) |
181 |
+ |
!!$ |
182 |
+ |
!!$ call getMatchingElementList(atypes, "is_LennardJones", .true., & |
183 |
+ |
!!$ nLJTypes, MatchList) |
184 |
+ |
!!$ |
185 |
+ |
!!$ LJMap%nLJtypes = nLJTypes |
186 |
+ |
!!$ |
187 |
+ |
!!$ allocate(LJMap% LJtype(nLJTypes)) |
188 |
+ |
!!$ |
189 |
+ |
!!$ ntypes = getSize(atypes) |
190 |
+ |
!!$ |
191 |
+ |
!!$ allocate(LJMap%atidToLJtype(ntypes)) |
192 |
+ |
!!$ |
193 |
+ |
!!$ endif |
194 |
+ |
!!$ |
195 |
+ |
!!$ LJmap%currentLJtype = LJMap%currentLJtype + 1 |
196 |
+ |
!!$ |
197 |
+ |
!!$ current = LJMap%currentLJtype |
198 |
+ |
!!$ LJMap%atidToLJtype(myATID) = current |
199 |
+ |
!!$ myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
200 |
+ |
!!$ call getElementProperty(atypes, myATID, "is_LennardJones",thisProperty) |
201 |
+ |
!!$ if(thisProperty) then |
202 |
+ |
!!$ |
203 |
+ |
!!$ LJMap%LJtype(current)%atid = myatid |
204 |
+ |
!!$!!for testing |
205 |
+ |
!!$ fake = getSigma(myATID) |
206 |
+ |
!!$ LJMap%LJtype(current)%sigma = getSigma(myATID) |
207 |
+ |
!!$ LJMap%LJtype(current)%epsilon = getEpsilon(myATID) |
208 |
+ |
!!$ end if |
209 |
|
|
210 |
+ |
!!$ gb_sigma = sigma_gb |
211 |
+ |
!!$ gb_l2b_ratio = l2b_ratio |
212 |
+ |
!!$ gb_eps = eps_gb |
213 |
+ |
!!$ gb_eps_ratio = eps_ratio |
214 |
+ |
!! gb_mu = mu |
215 |
+ |
!! gb_nu = nu |
216 |
+ |
!!$ |
217 |
+ |
!!$ lj_sigma = sigma_lj |
218 |
+ |
!!$ lj_eps = eps_lj |
219 |
+ |
|
220 |
+ |
!! gb_lj_pair_initialized = .true. |
221 |
+ |
!!$ endsubroutine set_gb_lj_pair_params |
222 |
+ |
|
223 |
+ |
subroutine createGayBerneLJMap |
224 |
+ |
integer :: ntypes, i, j |
225 |
+ |
real(kind=dp) :: s1, s2, e1, e2 |
226 |
+ |
real(kind=dp) :: sigma_s,sigma_l,eps_s, eps_l |
227 |
+ |
|
228 |
+ |
if(LJMap%currentLJtype == 0)then |
229 |
+ |
call handleError("gayberneLJ", "no members in gayberneLJMap") |
230 |
+ |
return |
231 |
+ |
end if |
232 |
+ |
|
233 |
+ |
ntypes = getSize(atypes) |
234 |
+ |
|
235 |
+ |
if(.not.allocated(gayBerneLJMap))then |
236 |
+ |
allocate(gayBerneLJMap(ntypes)) |
237 |
+ |
endif |
238 |
+ |
|
239 |
+ |
do i = 1, ntypes |
240 |
+ |
s1 = LJMap%LJtype(i)%sigma |
241 |
+ |
e1 = LJMap%LJtype(i)%epsilon |
242 |
+ |
|
243 |
+ |
!!$ sigma_s = 0.5d0 *(s1+gb_sigma) |
244 |
+ |
!!$ sigma_l = 0.5d0 *(s1+gb_sigma*gb_l2b_ratio) |
245 |
+ |
sigma_s = gb_sigma |
246 |
+ |
sigma_l = gb_sigma*gb_l2b_ratio |
247 |
+ |
gayBerneLJMap(i)%sigma_s = sigma_s |
248 |
+ |
gayBerneLJMap(i)%sigma_l = sigma_l |
249 |
+ |
gayBerneLJMap(i)%sigma_ratio = sigma_l/sigma_s |
250 |
+ |
eps_s = dsqrt(e1*gb_eps) |
251 |
+ |
eps_l = dsqrt(e1*gb_eps_l) |
252 |
+ |
gayBerneLJMap(i)%eps_s = eps_s |
253 |
+ |
gayBerneLJMap(i)%eps_l = eps_l |
254 |
+ |
gayBerneLJMap(i)%eps_ratio = eps_l/eps_s |
255 |
+ |
enddo |
256 |
+ |
haveGayBerneLJMap = .true. |
257 |
+ |
gb_lj_pair_initialized = .true. |
258 |
+ |
endsubroutine createGayBerneLJMap |
259 |
+ |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
260 |
+ |
!! work around - this should be fixed when gay berne is up and running |
261 |
+ |
function getGayBerneCut(atomID) result(cutValue) |
262 |
+ |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
263 |
+ |
real(kind=dp) :: cutValue |
264 |
+ |
|
265 |
+ |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
266 |
+ |
end function getGayBerneCut |
267 |
+ |
|
268 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
269 |
|
pot, A, f, t, do_pot) |
270 |
|
|
333 |
|
ul2(1) = A(3,atom2) |
334 |
|
ul2(2) = A(6,atom2) |
335 |
|
ul2(3) = A(9,atom2) |
336 |
+ |
|
337 |
|
#endif |
338 |
|
|
339 |
|
dru1dx = ul1(1) |
342 |
|
dru2dy = ul2(2) |
343 |
|
dru1dz = ul1(3) |
344 |
|
dru2dz = ul2(3) |
345 |
< |
|
345 |
> |
|
346 |
> |
|
347 |
> |
|
348 |
|
drdx = d(1) / r |
349 |
|
drdy = d(2) / r |
350 |
|
drdz = d(3) / r |
399 |
|
dgdy = term1y + line3y |
400 |
|
dgdz = term1z + line3z |
401 |
|
|
402 |
< |
term1u1x = (line1a+line2a)*dru1dx |
403 |
< |
term1u1y = (line1a+line2a)*dru1dy |
404 |
< |
term1u1z = (line1a+line2a)*dru1dz |
405 |
< |
term1u2x = (line1a-line2a)*dru2dx |
406 |
< |
term1u2y = (line1a-line2a)*dru2dy |
407 |
< |
term1u2z = (line1a-line2a)*dru2dz |
402 |
> |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
403 |
> |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
404 |
> |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
405 |
> |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
406 |
> |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
407 |
> |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
408 |
|
|
409 |
|
term2a = -line3a/opXdot |
410 |
|
term2b = line3b/omXdot |
466 |
|
dgpdy = term1y + line3y |
467 |
|
dgpdz = term1z + line3z |
468 |
|
|
469 |
< |
term1u1x = (line1a+line2a)*dru1dx |
470 |
< |
term1u1y = (line1a+line2a)*dru1dy |
471 |
< |
term1u1z = (line1a+line2a)*dru1dz |
472 |
< |
term1u2x = (line1a-line2a)*dru2dx |
473 |
< |
term1u2y = (line1a-line2a)*dru2dy |
474 |
< |
term1u2z = (line1a-line2a)*dru2dz |
469 |
> |
term1u1x = 2.00d0*(line1a+line2a)*d(1) |
470 |
> |
term1u1y = 2.00d0*(line1a+line2a)*d(2) |
471 |
> |
term1u1z = 2.00d0*(line1a+line2a)*d(3) |
472 |
> |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
473 |
> |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
474 |
> |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
475 |
|
|
476 |
|
term2a = -line3a/opXpdot |
477 |
|
term2b = line3b/omXpdot |
498 |
|
gmum = gmu*gpi |
499 |
|
|
500 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
501 |
< |
|
501 |
> |
!!$ |
502 |
> |
!!$ dcE = -(curlyE**3)*Chi*Chi*u1dotu2 |
503 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
504 |
< |
|
504 |
> |
|
505 |
|
dcEdu1x = dcE*ul2(1) |
506 |
|
dcEdu1y = dcE*ul2(2) |
507 |
|
dcEdu1z = dcE*ul2(3) |
550 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
551 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
552 |
|
|
553 |
< |
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
554 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
555 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
553 |
> |
t_Row(1,atom1) = t_Row(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
554 |
> |
t_Row(2,atom1) = t_Row(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
555 |
> |
t_Row(3,atom1) = t_Row(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
556 |
|
|
557 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
558 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
559 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
557 |
> |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(3)*dUdu2y + ul2(2)*dUdu2z |
558 |
> |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(1)*dUdu2z + ul2(3)*dUdu2x |
559 |
> |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(2)*dUdu2x + ul2(1)*dUdu2y |
560 |
|
#else |
561 |
|
f(1,atom1) = f(1,atom1) + dUdx |
562 |
|
f(2,atom1) = f(2,atom1) + dUdy |
566 |
|
f(2,atom2) = f(2,atom2) - dUdy |
567 |
|
f(3,atom2) = f(3,atom2) - dUdz |
568 |
|
|
569 |
< |
t(1,atom1) = t(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
570 |
< |
t(2,atom1) = t(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
571 |
< |
t(3,atom1) = t(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
569 |
> |
t(1,atom1) = t(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
570 |
> |
t(2,atom1) = t(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
571 |
> |
t(3,atom1) = t(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
572 |
|
|
573 |
< |
t(1,atom2) = t(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
574 |
< |
t(2,atom2) = t(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
575 |
< |
t(3,atom2) = t(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
573 |
> |
t(1,atom2) = t(1,atom2)- ul2(3)*dUdu2y + ul2(2)*dUdu2z |
574 |
> |
t(2,atom2) = t(2,atom2)- ul2(1)*dUdu2z + ul2(3)*dUdu2x |
575 |
> |
t(3,atom2) = t(3,atom2)- ul2(2)*dUdu2x + ul2(1)*dUdu2y |
576 |
|
#endif |
577 |
< |
|
577 |
> |
|
578 |
|
if (do_pot) then |
579 |
|
#ifdef IS_MPI |
580 |
|
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
603 |
|
|
604 |
|
return |
605 |
|
end subroutine do_gb_pair |
606 |
+ |
|
607 |
+ |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
608 |
+ |
pot, A, f, t, do_pot) |
609 |
+ |
|
610 |
+ |
integer, intent(in) :: atom1, atom2 |
611 |
+ |
integer :: id1, id2 |
612 |
+ |
real (kind=dp), intent(inout) :: r, r2 |
613 |
+ |
real (kind=dp), dimension(3), intent(in) :: d |
614 |
+ |
real (kind=dp), dimension(3), intent(inout) :: fpair |
615 |
+ |
real (kind=dp) :: pot, sw, vpair |
616 |
+ |
real (kind=dp), dimension(9,nLocal) :: A |
617 |
+ |
real (kind=dp), dimension(3,nLocal) :: f |
618 |
+ |
real (kind=dp), dimension(3,nLocal) :: t |
619 |
+ |
logical, intent(in) :: do_pot |
620 |
+ |
real (kind = dp), dimension(3) :: ul |
621 |
+ |
|
622 |
+ |
!! real(kind=dp) :: lj2, s_lj2pperp2,s_perpppar2,eabnu, epspar |
623 |
+ |
real(kind=dp) :: spar, sperp, slj, par2, perp2, sc, slj2 |
624 |
+ |
real(kind=dp) :: s_par2mperp2, s_lj2ppar2 |
625 |
+ |
real(kind=dp) :: enot, eperp, epar, eab, eabf,moom, mum1 |
626 |
+ |
!! real(kind=dp) :: e_ljpperp, e_perpmpar, e_ljppar |
627 |
+ |
real(kind=dp) :: dx, dy, dz, drdx,drdy,drdz, rdotu |
628 |
+ |
!! real(kind=dp) :: ct, dctdx, dctdy, dctdz, dctdux, dctduy, dctduz |
629 |
+ |
real(kind=dp) :: mess, sab, dsabdct, eprime, deprimedct, depmudct |
630 |
+ |
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
631 |
+ |
real(kind=dp) :: depmudux, depmuduy, depmuduz |
632 |
+ |
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
633 |
+ |
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
634 |
+ |
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
635 |
+ |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ril2, Ri13, Rl26, R137, prefactor |
636 |
+ |
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
637 |
+ |
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
638 |
+ |
real(kind=dp) :: ljeps, ljsigma, sigmaratio, sigmaratioi |
639 |
+ |
integer :: ljt1, ljt2, atid1, atid2 |
640 |
+ |
logical :: thisProperty |
641 |
+ |
#ifdef IS_MPI |
642 |
+ |
atid1 = atid_Row(atom1) |
643 |
+ |
atid2 = atid_Col(atom2) |
644 |
+ |
#else |
645 |
+ |
atid1 = atid(atom1) |
646 |
+ |
atid2 = atid(atom2) |
647 |
+ |
#endif |
648 |
+ |
ri =1/r |
649 |
+ |
|
650 |
+ |
dx = d(1) |
651 |
+ |
dy = d(2) |
652 |
+ |
dz = d(3) |
653 |
+ |
|
654 |
+ |
drdx = dx *ri |
655 |
+ |
drdy = dy *ri |
656 |
+ |
drdz = dz *ri |
657 |
+ |
|
658 |
+ |
|
659 |
|
|
660 |
+ |
if(.not.haveGayBerneLJMap) then |
661 |
+ |
call createGayBerneLJMap() |
662 |
+ |
endif |
663 |
+ |
!!$ write(*,*) "in gbljpair" |
664 |
+ |
call getElementProperty(atypes, atid1, "is_LennardJones",thisProperty) |
665 |
+ |
!!$ write(*,*) thisProperty |
666 |
+ |
if(thisProperty.eqv..true.)then |
667 |
+ |
#ifdef IS_MPI |
668 |
+ |
ul(1) = A_Row(3,atom2) |
669 |
+ |
ul(2) = A_Row(6,atom2) |
670 |
+ |
ul(3) = A_Row(9,atom2) |
671 |
+ |
|
672 |
+ |
#else |
673 |
+ |
ul(1) = A(3,atom2) |
674 |
+ |
ul(2) = A(6,atom2) |
675 |
+ |
ul(3) = A(9,atom2) |
676 |
+ |
#endif |
677 |
+ |
|
678 |
+ |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
679 |
+ |
|
680 |
+ |
ljt1 = LJMap%atidtoLJtype(atid1) |
681 |
+ |
ljt2 = LJMap%atidtoLJtype(atid2) |
682 |
+ |
|
683 |
+ |
ljeps = LJMap%LJtype(ljt1)%epsilon |
684 |
+ |
!!$ write(*,*) "ljeps" |
685 |
+ |
!!$ write(*,*) ljeps |
686 |
+ |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
687 |
+ |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
688 |
+ |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
689 |
+ |
|
690 |
+ |
|
691 |
+ |
moom = 1.0d0 / gb_mu |
692 |
+ |
mum1 = gb_mu-1 |
693 |
+ |
|
694 |
+ |
sperp = GayBerneLJMap(ljt1)%sigma_s |
695 |
+ |
spar = GayBerneLJMap(ljt1)%sigma_l |
696 |
+ |
slj = LJMap%LJtype(ljt1)%sigma |
697 |
+ |
slj2 = slj*slj |
698 |
+ |
!!$ write(*,*) "spar" |
699 |
+ |
!!$ write(*,*) sperp |
700 |
+ |
!!$ write(*,*) spar |
701 |
+ |
!! chioalpha2 = s_par2mperp2/s_lj2ppar2 |
702 |
+ |
chioalpha2 =1-((sperp+slj)*(sperp+slj))/((spar+slj)*(spar+slj)) |
703 |
+ |
sc = (sperp+slj)/2.0d0 |
704 |
+ |
|
705 |
+ |
par2 = spar*spar |
706 |
+ |
perp2 = sperp*sperp |
707 |
+ |
s_par2mperp2 = par2 - perp2 |
708 |
+ |
s_lj2ppar2 = slj2 + par2 |
709 |
+ |
|
710 |
+ |
|
711 |
+ |
!! check these ! left from old code |
712 |
+ |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
713 |
+ |
|
714 |
+ |
eperp = dsqrt(gb_eps*ljeps) |
715 |
+ |
epar = eperp*gb_eps_ratio |
716 |
+ |
enot = dsqrt(ljeps*eperp) |
717 |
+ |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
718 |
+ |
!! to so mess matchs cleaver (eq 20) |
719 |
+ |
|
720 |
+ |
mess = 1-rdotu*rdotu*chioalpha2 |
721 |
+ |
sab = 1.0d0/dsqrt(mess) |
722 |
+ |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
723 |
+ |
|
724 |
+ |
eab = 1-chipoalphap2*rdotu*rdotu |
725 |
+ |
eabf = enot*eab**gb_mu |
726 |
+ |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
727 |
+ |
|
728 |
+ |
|
729 |
+ |
BigR = (r - sab*sc + sc)/sc |
730 |
+ |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
731 |
+ |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
732 |
+ |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
733 |
+ |
dBigRdux = (-dsabdct*drdx)/sc |
734 |
+ |
dBigRduy = (-dsabdct*drdy)/sc |
735 |
+ |
dBigRduz = (-dsabdct*drdz)/sc |
736 |
+ |
|
737 |
+ |
depmudx = depmudct*drdotudx |
738 |
+ |
depmudy = depmudct*drdotudy |
739 |
+ |
depmudz = depmudct*drdotudz |
740 |
+ |
depmudux = depmudct*drdx |
741 |
+ |
depmuduy = depmudct*drdy |
742 |
+ |
depmuduz = depmudct*drdz |
743 |
+ |
|
744 |
+ |
Ri = 1.0d0/BigR |
745 |
+ |
Ri3 = Ri*Ri*Ri |
746 |
+ |
Ri6 = Ri3*Ri3 |
747 |
+ |
Ri7 = Ri6*Ri |
748 |
+ |
Ril2 = Ri6*Ri6 |
749 |
+ |
Ri13 = Ri6*Ri7 |
750 |
+ |
Rl26 = Ril2 - Ri6 |
751 |
+ |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
752 |
+ |
|
753 |
+ |
prefactor = 4.0d0 |
754 |
+ |
|
755 |
+ |
dUdx = prefactor*(eabf*R137*dBigRdx + Rl26*depmudx) |
756 |
+ |
dUdy = prefactor*(eabf*R137*dBigRdy + Rl26*depmudy) |
757 |
+ |
dUdz = prefactor*(eabf*R137*dBigRdz + Rl26*depmudz) |
758 |
+ |
dUdux = prefactor*(eabf*R137*dBigRdux + Rl26*depmudux) |
759 |
+ |
dUduy = prefactor*(eabf*R137*dBigRduy + Rl26*depmuduy) |
760 |
+ |
dUduz = prefactor*(eabf*R137*dBigRduz + Rl26*depmuduz) |
761 |
+ |
|
762 |
+ |
#ifdef IS_MPI |
763 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) - dUdx |
764 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) - dUdy |
765 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) - dUdz |
766 |
+ |
|
767 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) + dUdx |
768 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) + dUdy |
769 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) + dUdz |
770 |
+ |
|
771 |
+ |
t_Row(1,atom2) = t_Row(1,atom1) + ul(2)*dUdu1z - ul(3)*dUdu1y |
772 |
+ |
t_Row(2,atom2) = t_Row(2,atom1) + ul(3)*dUdu1x - ul(1)*dUdu1z |
773 |
+ |
t_Row(3,atom2) = t_Row(3,atom1) + ul(1)*dUdu1y - ul(2)*dUdu1x |
774 |
+ |
|
775 |
+ |
#else |
776 |
+ |
|
777 |
+ |
!!kdaily changed flx(gbatom) to f(1,atom1) |
778 |
+ |
f(1,atom1) = f(1,atom1) + dUdx |
779 |
+ |
f(2,atom1) = f(2,atom1) + dUdy |
780 |
+ |
f(3,atom1) = f(3,atom1) + dUdz |
781 |
+ |
|
782 |
+ |
!!kdaily changed flx(ljatom) to f(2,atom2) |
783 |
+ |
f(1,atom2) = f(1,atom2) - dUdx |
784 |
+ |
f(2,atom2) = f(2,atom2) - dUdy |
785 |
+ |
f(3,atom2) = f(3,atom2) - dUdz |
786 |
+ |
|
787 |
+ |
! torques are cross products: |
788 |
+ |
!!kdaily tlx(gbatom) to t(1, atom1)and ulx(gbatom) to u11(atom1)need mpi |
789 |
+ |
t(1,atom2) = t(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
790 |
+ |
t(2,atom2) = t(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
791 |
+ |
t(3,atom2) = t(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
792 |
+ |
|
793 |
+ |
#endif |
794 |
+ |
|
795 |
+ |
if (do_pot) then |
796 |
+ |
#ifdef IS_MPI |
797 |
+ |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*Rl26*sw |
798 |
+ |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*Rl26*sw |
799 |
+ |
#else |
800 |
+ |
pot = pot + prefactor*eabf*Rl26*sw |
801 |
+ |
#endif |
802 |
+ |
endif |
803 |
+ |
|
804 |
+ |
vpair = vpair + 4.0*epmu*Rl26 |
805 |
+ |
#ifdef IS_MPI |
806 |
+ |
id1 = AtomRowToGlobal(atom1) |
807 |
+ |
id2 = AtomColToGlobal(atom2) |
808 |
+ |
#else |
809 |
+ |
id1 = atom1 |
810 |
+ |
id2 = atom2 |
811 |
+ |
#endif |
812 |
+ |
|
813 |
+ |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
814 |
+ |
|
815 |
+ |
Fpair(1) = Fpair(1) + Dudx |
816 |
+ |
Fpair(2) = Fpair(2) + Dudy |
817 |
+ |
Fpair(3) = Fpair(3) + Dudz |
818 |
+ |
|
819 |
+ |
Endif |
820 |
+ |
|
821 |
+ |
else |
822 |
+ |
!!need to do this all over but switch the gb and lj |
823 |
+ |
endif |
824 |
+ |
return |
825 |
+ |
|
826 |
+ |
end subroutine do_gb_lj_pair |
827 |
+ |
|
828 |
+ |
subroutine complete_GayBerne_FF(status) |
829 |
+ |
integer :: nLJTYPES, nGayBerneTypes, ntypes, current, status, natypes |
830 |
+ |
integer, pointer :: MatchList(:) => null () |
831 |
+ |
integer :: i |
832 |
+ |
integer :: myATID |
833 |
+ |
logical :: thisProperty |
834 |
+ |
|
835 |
+ |
if(.not.associated(LJMap%Ljtype)) then |
836 |
+ |
|
837 |
+ |
natypes = getSize(atypes) |
838 |
+ |
|
839 |
+ |
if(nAtypes == 0) then |
840 |
+ |
status = -1 |
841 |
+ |
return |
842 |
+ |
end if |
843 |
+ |
|
844 |
+ |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
845 |
+ |
nLJTypes, MatchList) |
846 |
+ |
|
847 |
+ |
LJMap%nLJtypes = nLJTypes |
848 |
+ |
|
849 |
+ |
if(nLJTypes ==0) then |
850 |
+ |
write(*,*)" you broke this thing kyle" |
851 |
+ |
return |
852 |
+ |
endif |
853 |
+ |
allocate(LJMap%LJtype(nLJTypes)) |
854 |
+ |
|
855 |
+ |
ntypes = getSize(atypes) |
856 |
+ |
|
857 |
+ |
allocate(LJMap%atidToLJtype(ntypes)) |
858 |
+ |
end if |
859 |
+ |
|
860 |
+ |
do i =1, ntypes |
861 |
+ |
|
862 |
+ |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
863 |
+ |
call getElementProperty(atypes, myATID, "is_LennardJones",thisProperty) |
864 |
+ |
|
865 |
+ |
if(thisProperty) then |
866 |
+ |
current = LJMap%currentLJtype+1 |
867 |
+ |
LJMap%currentLJtype = current |
868 |
+ |
|
869 |
+ |
LJMap%atidToLJtype(myATID) = current |
870 |
+ |
LJMap%LJtype(current)%atid = myATid |
871 |
+ |
|
872 |
+ |
LJMap%LJtype(current)%sigma = getSigma(myATID) |
873 |
+ |
LJMap%LJtype(current)%epsilon = getEpsilon(myATID) |
874 |
+ |
endif |
875 |
+ |
|
876 |
+ |
enddo |
877 |
+ |
gb_pair_initialized = .true. |
878 |
+ |
|
879 |
+ |
end subroutine complete_GayBerne_FF |
880 |
+ |
|
881 |
+ |
subroutine destroyGayBerneTypes() |
882 |
+ |
|
883 |
+ |
LJMap%Nljtypes =0 |
884 |
+ |
LJMap%currentLJtype=0 |
885 |
+ |
if(associated(LJMap%LJtype))then |
886 |
+ |
deallocate(LJMap%LJtype) |
887 |
+ |
LJMap%LJtype => null() |
888 |
+ |
end if |
889 |
+ |
|
890 |
+ |
if(associated(LJMap%atidToLJType))then |
891 |
+ |
deallocate(LJMap%atidToLJType) |
892 |
+ |
LJMap%atidToLJType => null() |
893 |
+ |
end if |
894 |
+ |
|
895 |
+ |
!! deallocate(gayBerneLJMap) |
896 |
+ |
|
897 |
+ |
haveGayBerneLJMap = .false. |
898 |
+ |
end subroutine destroyGayBerneTypes |
899 |
+ |
|
900 |
+ |
|
901 |
+ |
|
902 |
|
end module gb_pair |
903 |
+ |
|