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 |
90 |
|
|
91 |
|
|
92 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
93 |
< |
pot, u_l, f, t, do_pot) |
93 |
> |
pot, A, f, t, do_pot) |
94 |
|
|
95 |
|
integer, intent(in) :: atom1, atom2 |
96 |
|
integer :: id1, id2 |
98 |
|
real (kind=dp), dimension(3), intent(in) :: d |
99 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
100 |
|
real (kind=dp) :: pot, sw, vpair |
101 |
< |
real (kind=dp), dimension(3,nLocal) :: u_l |
101 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
102 |
|
real (kind=dp), dimension(3,nLocal) :: f |
103 |
|
real (kind=dp), dimension(3,nLocal) :: t |
104 |
|
logical, intent(in) :: do_pot |
142 |
|
r4 = r2*r2 |
143 |
|
|
144 |
|
#ifdef IS_MPI |
145 |
< |
ul1(1) = u_l_Row(1,atom1) |
146 |
< |
ul1(2) = u_l_Row(2,atom1) |
147 |
< |
ul1(3) = u_l_Row(3,atom1) |
145 |
> |
ul1(1) = A_Row(3,atom1) |
146 |
> |
ul1(2) = A_Row(6,atom1) |
147 |
> |
ul1(3) = A_Row(9,atom1) |
148 |
|
|
149 |
< |
ul2(1) = u_l_Col(1,atom2) |
150 |
< |
ul2(2) = u_l_Col(2,atom2) |
151 |
< |
ul2(3) = u_l_Col(3,atom2) |
149 |
> |
ul2(1) = A_Col(3,atom2) |
150 |
> |
ul2(2) = A_Col(6,atom2) |
151 |
> |
ul2(3) = A_Col(9,atom2) |
152 |
|
#else |
153 |
< |
ul1(1) = u_l(1,atom1) |
154 |
< |
ul1(2) = u_l(2,atom1) |
155 |
< |
ul1(3) = u_l(3,atom1) |
153 |
> |
ul1(1) = A(3,atom1) |
154 |
> |
ul1(2) = A(6,atom1) |
155 |
> |
ul1(3) = A(9,atom1) |
156 |
|
|
157 |
< |
ul2(1) = u_l(1,atom2) |
158 |
< |
ul2(2) = u_l(2,atom2) |
159 |
< |
ul2(3) = u_l(3,atom2) |
157 |
> |
ul2(1) = A(3,atom2) |
158 |
> |
ul2(2) = A(6,atom2) |
159 |
> |
ul2(3) = A(9,atom2) |
160 |
|
#endif |
161 |
|
|
162 |
|
dru1dx = ul1(1) |
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 |
436 |
> |
end subroutine set_gb_pair_params |