51 |
|
implicit none |
52 |
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|
53 |
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PRIVATE |
54 |
+ |
#define __FORTRAN90 |
55 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
56 |
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|
57 |
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logical, save :: gb_pair_initialized = .false. |
58 |
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real(kind=dp), save :: gb_sigma |
65 |
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public :: check_gb_pair_FF |
66 |
|
public :: set_gb_pair_params |
67 |
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public :: do_gb_pair |
68 |
+ |
public :: getGayBerneCut |
69 |
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|
70 |
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contains |
71 |
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|
91 |
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return |
92 |
|
end subroutine set_gb_pair_params |
93 |
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|
94 |
+ |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
95 |
+ |
!! work around - this should be fixed when gay berne is up and running |
96 |
+ |
function getGayBerneCut(atomID) result(cutValue) |
97 |
+ |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
98 |
+ |
real(kind=dp) :: cutValue |
99 |
|
|
100 |
+ |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
101 |
+ |
end function getGayBerneCut |
102 |
+ |
|
103 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
104 |
|
pot, A, f, t, do_pot) |
105 |
|
|
231 |
|
dgdy = term1y + line3y |
232 |
|
dgdz = term1z + line3z |
233 |
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|
234 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
235 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
236 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
237 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
238 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
239 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
234 |
> |
term1u1x = (line1a+line2a)*dru1dx |
235 |
> |
term1u1y = (line1a+line2a)*dru1dy |
236 |
> |
term1u1z = (line1a+line2a)*dru1dz |
237 |
> |
term1u2x = (line1a-line2a)*dru2dx |
238 |
> |
term1u2y = (line1a-line2a)*dru2dy |
239 |
> |
term1u2z = (line1a-line2a)*dru2dz |
240 |
|
|
241 |
|
term2a = -line3a/opXdot |
242 |
|
term2b = line3b/omXdot |
272 |
|
dBigRdx = drdx/gb_sigma + dgdx*gfact |
273 |
|
dBigRdy = drdy/gb_sigma + dgdy*gfact |
274 |
|
dBigRdz = drdz/gb_sigma + dgdz*gfact |
275 |
+ |
|
276 |
|
dBigRdu1x = dgdu1x*gfact |
277 |
|
dBigRdu1y = dgdu1y*gfact |
278 |
|
dBigRdu1z = dgdu1z*gfact |
279 |
|
dBigRdu2x = dgdu2x*gfact |
280 |
|
dBigRdu2y = dgdu2y*gfact |
281 |
|
dBigRdu2z = dgdu2z*gfact |
282 |
< |
|
282 |
> |
|
283 |
|
! Now, we must do it again for g(ChiPrime) and dgpdx |
284 |
|
|
285 |
|
line1a = dotsum/opXpdot |
298 |
|
dgpdy = term1y + line3y |
299 |
|
dgpdz = term1z + line3z |
300 |
|
|
301 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
302 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
303 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
304 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
305 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
306 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
307 |
< |
|
301 |
> |
term1u1x = (line1a+line2a)*dru1dx |
302 |
> |
term1u1y = (line1a+line2a)*dru1dy |
303 |
> |
term1u1z = (line1a+line2a)*dru1dz |
304 |
> |
term1u2x = (line1a-line2a)*dru2dx |
305 |
> |
term1u2y = (line1a-line2a)*dru2dy |
306 |
> |
term1u2z = (line1a-line2a)*dru2dz |
307 |
> |
|
308 |
|
term2a = -line3a/opXpdot |
309 |
|
term2b = line3b/omXpdot |
310 |
|
|
328 |
|
gmu = gp**gb_mu |
329 |
|
gpi = 1.0d0 / gp |
330 |
|
gmum = gmu*gpi |
331 |
< |
|
320 |
< |
! write(*,*) atom1, atom2, Chi, u1dotu2 |
331 |
> |
|
332 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
333 |
|
|
334 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
408 |
|
|
409 |
|
if (do_pot) then |
410 |
|
#ifdef IS_MPI |
411 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
412 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
411 |
> |
pot_row(GAYBERNE_POT,atom1) = pot_row(GAYBERNE_POT,atom1) + 2.0d0*eps*R126*sw |
412 |
> |
pot_col(GAYBERNE_POT,atom2) = pot_col(GAYBERNE_POT,atom2) + 2.0d0*eps*R126*sw |
413 |
|
#else |
414 |
|
pot = pot + 4.0*eps*R126*sw |
415 |
|
#endif |
436 |
|
end subroutine do_gb_pair |
437 |
|
|
438 |
|
end module gb_pair |
428 |
– |
|
429 |
– |
|
430 |
– |
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
431 |
– |
use definitions, ONLY : dp |
432 |
– |
use gb_pair, ONLY : module_set_gb_pair_params => set_gb_pair_params |
433 |
– |
real( kind = dp ), intent(inout) :: sigma, l2b_ratio, eps, eps_ratio |
434 |
– |
real( kind = dp ), intent(inout) :: mu, nu |
435 |
– |
call module_set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
436 |
– |
end subroutine set_gb_pair_params |