| 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)) |
