4 |
|
use definitions |
5 |
|
use atype_module |
6 |
|
use vector_class |
7 |
+ |
use simulation |
8 |
|
#ifdef IS_MPI |
9 |
|
use mpiSimulation |
10 |
|
#endif |
26 |
|
! pre converts from mu in units of debye to kcal/mol |
27 |
|
pre = 14.38362_dp |
28 |
|
|
28 |
– |
|
29 |
– |
write(*,*) 'rrf = ', rrf |
30 |
– |
write(*,*) 'rt = ', rt |
31 |
– |
write(*,*) 'pre = ', pre |
32 |
– |
|
29 |
|
dipole_initialized = .true. |
30 |
|
|
31 |
|
return |
46 |
|
|
47 |
|
real( kind = dp ) :: pot |
48 |
|
real( kind = dp ), dimension(3) :: d |
49 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
50 |
< |
real( kind = dp ), dimension(:,:) :: f |
51 |
< |
real( kind = dp ), dimension(:,:) :: t |
49 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
50 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
51 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: t |
52 |
|
|
53 |
|
real (kind = dp), dimension(3) :: ul1 |
54 |
|
real (kind = dp), dimension(3) :: ul2 |
80 |
|
ul2(3) = u_l(3,atom2) |
81 |
|
#endif |
82 |
|
|
83 |
+ |
if( atom1 .eq. 2 )then |
84 |
+ |
write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) |
85 |
+ |
endif |
86 |
+ |
|
87 |
+ |
if( atom2 .eq. 2 )then |
88 |
+ |
write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) |
89 |
+ |
endif |
90 |
+ |
|
91 |
+ |
|
92 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
93 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
94 |
|
|