| 23 |
|
rt = this_rt |
| 24 |
|
rrfsq = rrf * rrf |
| 25 |
|
! pre converts from mu in units of debye to kcal/mol |
| 26 |
< |
pre = 14.38362d0 |
| 27 |
< |
|
| 26 |
> |
pre = 14.38362_dp |
| 27 |
> |
|
| 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 |
< |
|
| 94 |
> |
|
| 95 |
|
if (rij.le.rrf) then |
| 96 |
|
|
| 97 |
|
if (rij.lt.rt) then |
| 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 |
