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 |
79 |
|
ul2(3) = u_l(3,atom2) |
80 |
|
#endif |
81 |
|
|
82 |
+ |
if( atom1 .eq. 2 )then |
83 |
+ |
write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) |
84 |
+ |
endif |
85 |
+ |
|
86 |
+ |
if( atom2 .eq. 2 )then |
87 |
+ |
write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) |
88 |
+ |
endif |
89 |
+ |
|
90 |
+ |
|
91 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
92 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
93 |
|
|