| 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 |
|
|
