27 |
|
rrfsq = rrf * rrf |
28 |
|
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
29 |
|
|
30 |
+ |
|
31 |
+ |
write(*,*) 'rrf = ', rrf |
32 |
+ |
write(*,*) 'rt = ', rt |
33 |
+ |
write(*,*) 'dielect = ', dielect |
34 |
+ |
write(*,*) 'pre = ', pre |
35 |
|
rf_initialized = .true. |
36 |
|
|
37 |
|
return |
92 |
|
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
93 |
|
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
94 |
|
|
95 |
< |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu2*taper |
96 |
< |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu2*taper |
97 |
< |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu2*taper |
95 |
> |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
96 |
> |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
97 |
> |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
98 |
|
#else |
99 |
|
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
100 |
|
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
101 |
|
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
102 |
|
|
103 |
< |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu2*taper |
104 |
< |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu2*taper |
105 |
< |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu2*taper |
103 |
> |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
104 |
> |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
105 |
> |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
106 |
|
#endif |
107 |
|
|
108 |
|
endif |
140 |
|
! compute torques on dipoles: |
141 |
|
! pre converts from mu in units of debye to kcal/mol |
142 |
|
|
143 |
< |
! The torque contribution is dipole cross reaction_field |
144 |
< |
|
143 |
> |
! The torque contribution is dipole cross reaction_field |
144 |
> |
|
145 |
|
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
146 |
|
t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
147 |
|
t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |