| 4 |
|
use definitions |
| 5 |
|
use atype_module |
| 6 |
|
use vector_class |
| 7 |
+ |
use simulation |
| 8 |
|
#ifdef IS_MPI |
| 9 |
|
use mpiSimulation |
| 10 |
|
#endif |
| 25 |
|
rrfsq = rrf * rrf |
| 26 |
|
! pre converts from mu in units of debye to kcal/mol |
| 27 |
|
pre = 14.38362_dp |
| 28 |
< |
|
| 28 |
> |
|
| 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 |
|
|
| 150 |
|
|
| 151 |
|
|
| 152 |
|
#ifdef IS_MPI |
| 153 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 154 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 155 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 153 |
> |
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
| 154 |
> |
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
| 155 |
> |
f_Row(3,atom1) = f_Row(3,atom1) - dudz |
| 156 |
|
|
| 157 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 158 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 159 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 157 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + dudx |
| 158 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + dudy |
| 159 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
| 160 |
|
|
| 161 |
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 162 |
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 166 |
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 167 |
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 168 |
|
#else |
| 169 |
< |
f(1,atom1) = f(1,atom1) + dudx |
| 170 |
< |
f(2,atom1) = f(2,atom1) + dudy |
| 171 |
< |
f(3,atom1) = f(3,atom1) + dudz |
| 169 |
> |
f(1,atom1) = f(1,atom1) - dudx |
| 170 |
> |
f(2,atom1) = f(2,atom1) - dudy |
| 171 |
> |
f(3,atom1) = f(3,atom1) - dudz |
| 172 |
|
|
| 173 |
< |
f(1,atom2) = f(1,atom2) - dudx |
| 174 |
< |
f(2,atom2) = f(2,atom2) - dudy |
| 175 |
< |
f(3,atom2) = f(3,atom2) - dudz |
| 173 |
> |
f(1,atom2) = f(1,atom2) + dudx |
| 174 |
> |
f(2,atom2) = f(2,atom2) + dudy |
| 175 |
> |
f(3,atom2) = f(3,atom2) + dudz |
| 176 |
|
|
| 177 |
|
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 178 |
|
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
