24 |
|
rrfsq = rrf * rrf |
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 |
|
|
33 |
|
dipole_initialized = .true. |
34 |
|
|
145 |
|
|
146 |
|
|
147 |
|
#ifdef IS_MPI |
148 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
149 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
150 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
148 |
> |
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
149 |
> |
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
150 |
> |
f_Row(3,atom1) = f_Row(3,atom1) - dudz |
151 |
|
|
152 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
153 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
154 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
152 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + dudx |
153 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + dudy |
154 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
155 |
|
|
156 |
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
157 |
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
161 |
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
162 |
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
163 |
|
#else |
164 |
< |
f(1,atom1) = f(1,atom1) + dudx |
165 |
< |
f(2,atom1) = f(2,atom1) + dudy |
166 |
< |
f(3,atom1) = f(3,atom1) + dudz |
164 |
> |
f(1,atom1) = f(1,atom1) - dudx |
165 |
> |
f(2,atom1) = f(2,atom1) - dudy |
166 |
> |
f(3,atom1) = f(3,atom1) - dudz |
167 |
|
|
168 |
< |
f(1,atom2) = f(1,atom2) - dudx |
169 |
< |
f(2,atom2) = f(2,atom2) - dudy |
170 |
< |
f(3,atom2) = f(3,atom2) - dudz |
168 |
> |
f(1,atom2) = f(1,atom2) + dudx |
169 |
> |
f(2,atom2) = f(2,atom2) + dudy |
170 |
> |
f(3,atom2) = f(3,atom2) + dudz |
171 |
|
|
172 |
|
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
173 |
|
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |