| 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 gb_pair |
| 44 |
|
use force_globals |
| 45 |
|
use definitions |
| 63 |
|
public :: check_gb_pair_FF |
| 64 |
|
public :: set_gb_pair_params |
| 65 |
|
public :: do_gb_pair |
| 66 |
+ |
public :: getGayBerneCut |
| 67 |
|
|
| 68 |
|
contains |
| 69 |
|
|
| 89 |
|
return |
| 90 |
|
end subroutine set_gb_pair_params |
| 91 |
|
|
| 92 |
+ |
function getGayBerneCut(atomID) result(cutValue) |
| 93 |
+ |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 94 |
+ |
real(kind=dp) :: cutValue |
| 95 |
|
|
| 96 |
+ |
cutValue = gb_sigma*2.5_dp |
| 97 |
+ |
end function getGayBerneCut |
| 98 |
+ |
|
| 99 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 100 |
< |
pot, u_l, f, t, do_pot) |
| 100 |
> |
pot, A, f, t, do_pot) |
| 101 |
|
|
| 102 |
|
integer, intent(in) :: atom1, atom2 |
| 103 |
|
integer :: id1, id2 |
| 105 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 106 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 107 |
|
real (kind=dp) :: pot, sw, vpair |
| 108 |
< |
real (kind=dp), dimension(3,nLocal) :: u_l |
| 108 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 109 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 110 |
|
real (kind=dp), dimension(3,nLocal) :: t |
| 111 |
|
logical, intent(in) :: do_pot |
| 149 |
|
r4 = r2*r2 |
| 150 |
|
|
| 151 |
|
#ifdef IS_MPI |
| 152 |
< |
ul1(1) = u_l_Row(1,atom1) |
| 153 |
< |
ul1(2) = u_l_Row(2,atom1) |
| 154 |
< |
ul1(3) = u_l_Row(3,atom1) |
| 155 |
< |
|
| 156 |
< |
ul2(1) = u_l_Col(1,atom2) |
| 157 |
< |
ul2(2) = u_l_Col(2,atom2) |
| 158 |
< |
ul2(3) = u_l_Col(3,atom2) |
| 152 |
> |
ul1(1) = A_Row(3,atom1) |
| 153 |
> |
ul1(2) = A_Row(6,atom1) |
| 154 |
> |
ul1(3) = A_Row(9,atom1) |
| 155 |
> |
|
| 156 |
> |
ul2(1) = A_Col(3,atom2) |
| 157 |
> |
ul2(2) = A_Col(6,atom2) |
| 158 |
> |
ul2(3) = A_Col(9,atom2) |
| 159 |
|
#else |
| 160 |
< |
ul1(1) = u_l(1,atom1) |
| 161 |
< |
ul1(2) = u_l(2,atom1) |
| 162 |
< |
ul1(3) = u_l(3,atom1) |
| 160 |
> |
ul1(1) = A(3,atom1) |
| 161 |
> |
ul1(2) = A(6,atom1) |
| 162 |
> |
ul1(3) = A(9,atom1) |
| 163 |
|
|
| 164 |
< |
ul2(1) = u_l(1,atom2) |
| 165 |
< |
ul2(2) = u_l(2,atom2) |
| 166 |
< |
ul2(3) = u_l(3,atom2) |
| 164 |
> |
ul2(1) = A(3,atom2) |
| 165 |
> |
ul2(2) = A(6,atom2) |
| 166 |
> |
ul2(3) = A(9,atom2) |
| 167 |
|
#endif |
| 168 |
|
|
| 169 |
|
dru1dx = ul1(1) |
| 227 |
|
dgdy = term1y + line3y |
| 228 |
|
dgdz = term1z + line3z |
| 229 |
|
|
| 230 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 231 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 232 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 233 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 234 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 235 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 230 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 231 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 232 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 233 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 234 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 235 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 236 |
|
|
| 237 |
|
term2a = -line3a/opXdot |
| 238 |
|
term2b = line3b/omXdot |
| 268 |
|
dBigRdx = drdx/gb_sigma + dgdx*gfact |
| 269 |
|
dBigRdy = drdy/gb_sigma + dgdy*gfact |
| 270 |
|
dBigRdz = drdz/gb_sigma + dgdz*gfact |
| 271 |
+ |
|
| 272 |
|
dBigRdu1x = dgdu1x*gfact |
| 273 |
|
dBigRdu1y = dgdu1y*gfact |
| 274 |
|
dBigRdu1z = dgdu1z*gfact |
| 275 |
|
dBigRdu2x = dgdu2x*gfact |
| 276 |
|
dBigRdu2y = dgdu2y*gfact |
| 277 |
|
dBigRdu2z = dgdu2z*gfact |
| 278 |
< |
|
| 278 |
> |
|
| 279 |
|
! Now, we must do it again for g(ChiPrime) and dgpdx |
| 280 |
|
|
| 281 |
|
line1a = dotsum/opXpdot |
| 294 |
|
dgpdy = term1y + line3y |
| 295 |
|
dgpdz = term1z + line3z |
| 296 |
|
|
| 297 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 298 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 299 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 300 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 301 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 302 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 303 |
< |
|
| 297 |
> |
term1u1x = (line1a+line2a)*dru1dx |
| 298 |
> |
term1u1y = (line1a+line2a)*dru1dy |
| 299 |
> |
term1u1z = (line1a+line2a)*dru1dz |
| 300 |
> |
term1u2x = (line1a-line2a)*dru2dx |
| 301 |
> |
term1u2y = (line1a-line2a)*dru2dy |
| 302 |
> |
term1u2z = (line1a-line2a)*dru2dz |
| 303 |
> |
|
| 304 |
|
term2a = -line3a/opXpdot |
| 305 |
|
term2b = line3b/omXpdot |
| 306 |
|
|
| 324 |
|
gmu = gp**gb_mu |
| 325 |
|
gpi = 1.0d0 / gp |
| 326 |
|
gmum = gmu*gpi |
| 327 |
< |
|
| 278 |
< |
! write(*,*) atom1, atom2, Chi, u1dotu2 |
| 327 |
> |
|
| 328 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 329 |
|
|
| 330 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 432 |
|
end subroutine do_gb_pair |
| 433 |
|
|
| 434 |
|
end module gb_pair |
| 386 |
– |
|
| 387 |
– |
|
| 388 |
– |
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 389 |
– |
use definitions, ONLY : dp |
| 390 |
– |
use gb_pair, ONLY : module_set_gb_pair_params => set_gb_pair_params |
| 391 |
– |
real( kind = dp ), intent(inout) :: sigma, l2b_ratio, eps, eps_ratio |
| 392 |
– |
real( kind = dp ), intent(inout) :: mu, nu |
| 393 |
– |
call module_set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 394 |
– |
end subroutine set_gb_pair_params |
