| 25 |
|
! pre converts from mu in units of debye to kcal/mol |
| 26 |
|
pre = 14.38362_dp |
| 27 |
|
|
| 28 |
– |
|
| 29 |
– |
write(*,*) 'rrf = ', rrf |
| 30 |
– |
write(*,*) 'rt = ', rt |
| 31 |
– |
write(*,*) 'pre = ', pre |
| 32 |
– |
|
| 28 |
|
dipole_initialized = .true. |
| 29 |
|
|
| 30 |
|
return |
| 31 |
|
end subroutine initialize_dipole |
| 32 |
|
|
| 33 |
|
|
| 34 |
< |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 34 |
> |
subroutine do_dipole_pair(natoms, atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 35 |
|
do_pot, do_stress) |
| 36 |
|
|
| 37 |
|
logical :: do_pot, do_stress |
| 38 |
|
|
| 39 |
+ |
integer :: natoms |
| 40 |
|
integer atom1, atom2, me1, me2 |
| 41 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 42 |
|
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
| 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 |
|
|
