| 10 |
|
#endif |
| 11 |
|
implicit none |
| 12 |
|
|
| 13 |
< |
real(kind=dp), save :: rrf |
| 14 |
< |
real(kind=dp), save :: rt |
| 15 |
< |
real(kind=dp), save :: rrfsq |
| 16 |
< |
real(kind=dp), save :: pre |
| 13 |
> |
PRIVATE |
| 14 |
> |
real(kind=dp), save :: rrf = 0.0 |
| 15 |
> |
real(kind=dp), save :: rt = 0.0 |
| 16 |
> |
real(kind=dp), save :: pre = 0.0 |
| 17 |
|
logical, save :: dipole_initialized = .false. |
| 18 |
|
|
| 19 |
+ |
|
| 20 |
+ |
public::setCutoffsDipole |
| 21 |
+ |
public::do_dipole_pair |
| 22 |
+ |
|
| 23 |
|
contains |
| 24 |
|
|
| 25 |
< |
subroutine initialize_dipole(this_rrf, this_rt) |
| 25 |
> |
subroutine setCutoffsDipole(this_rrf, this_rt) |
| 26 |
|
real(kind=dp), intent(in) :: this_rrf, this_rt |
| 27 |
|
rrf = this_rrf |
| 28 |
|
rt = this_rt |
| 29 |
< |
rrfsq = rrf * rrf |
| 26 |
< |
! pre converts from mu in units of debye to kcal/mol |
| 29 |
> |
! pre converts from mu in units of debye to kcal/mol |
| 30 |
|
pre = 14.38362_dp |
| 31 |
|
|
| 32 |
|
dipole_initialized = .true. |
| 33 |
|
|
| 34 |
|
return |
| 35 |
< |
end subroutine initialize_dipole |
| 35 |
> |
end subroutine setCutoffsDipole |
| 36 |
|
|
| 34 |
– |
|
| 37 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 38 |
|
do_pot, do_stress) |
| 39 |
|
|
| 40 |
|
logical :: do_pot, do_stress |
| 41 |
|
|
| 42 |
< |
integer atom1, atom2, me1, me2 |
| 42 |
> |
integer atom1, atom2, me1, me2, id1, id2 |
| 43 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 44 |
< |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
| 44 |
> |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
| 45 |
|
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 46 |
|
real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
| 47 |
|
real(kind=dp) :: taper, dtdr, vterm |
| 82 |
|
ul2(3) = u_l(3,atom2) |
| 83 |
|
#endif |
| 84 |
|
|
| 83 |
– |
if( atom1 .eq. 2 )then |
| 84 |
– |
write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) |
| 85 |
– |
endif |
| 85 |
|
|
| 87 |
– |
if( atom2 .eq. 2 )then |
| 88 |
– |
write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) |
| 89 |
– |
endif |
| 90 |
– |
|
| 91 |
– |
|
| 86 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 87 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 88 |
|
|
| 95 |
|
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 96 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 97 |
|
endif |
| 98 |
< |
|
| 98 |
> |
|
| 99 |
|
r3 = r2*rij |
| 100 |
|
r5 = r3*r2 |
| 101 |
|
|
| 102 |
|
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 103 |
|
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 104 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 105 |
< |
|
| 105 |
> |
|
| 106 |
|
dip2 = pre * mu1 * mu2 |
| 113 |
– |
|
| 107 |
|
dfact1 = 3.0d0*dip2 / r2 |
| 108 |
|
dfact2 = 3.0d0*dip2 / r5 |
| 109 |
< |
|
| 109 |
> |
|
| 110 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 111 |
< |
|
| 111 |
> |
|
| 112 |
|
if (do_pot) then |
| 113 |
|
#ifdef IS_MPI |
| 114 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
| 132 |
|
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 133 |
|
dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
| 134 |
|
vterm*dtdr*d(3)/rij |
| 135 |
< |
|
| 135 |
> |
|
| 136 |
|
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
| 137 |
|
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
| 138 |
|
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
| 139 |
< |
|
| 139 |
> |
|
| 140 |
|
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
| 141 |
|
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
| 142 |
|
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
| 143 |
|
|
| 144 |
< |
|
| 144 |
> |
|
| 145 |
|
#ifdef IS_MPI |
| 146 |
< |
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
| 147 |
< |
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
| 148 |
< |
f_Row(3,atom1) = f_Row(3,atom1) - dudz |
| 146 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 147 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 148 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 149 |
|
|
| 150 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + dudx |
| 151 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + dudy |
| 152 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
| 150 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 151 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 152 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 153 |
|
|
| 154 |
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 155 |
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 159 |
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 160 |
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 161 |
|
#else |
| 162 |
< |
f(1,atom1) = f(1,atom1) - dudx |
| 163 |
< |
f(2,atom1) = f(2,atom1) - dudy |
| 164 |
< |
f(3,atom1) = f(3,atom1) - dudz |
| 162 |
> |
f(1,atom1) = f(1,atom1) + dudx |
| 163 |
> |
f(2,atom1) = f(2,atom1) + dudy |
| 164 |
> |
f(3,atom1) = f(3,atom1) + dudz |
| 165 |
|
|
| 166 |
< |
f(1,atom2) = f(1,atom2) + dudx |
| 167 |
< |
f(2,atom2) = f(2,atom2) + dudy |
| 168 |
< |
f(3,atom2) = f(3,atom2) + dudz |
| 166 |
> |
f(1,atom2) = f(1,atom2) - dudx |
| 167 |
> |
f(2,atom2) = f(2,atom2) - dudy |
| 168 |
> |
f(3,atom2) = f(3,atom2) - dudz |
| 169 |
|
|
| 170 |
|
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 171 |
|
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 175 |
|
t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 176 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 177 |
|
#endif |
| 178 |
< |
|
| 178 |
> |
|
| 179 |
|
if (do_stress) then |
| 180 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 181 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 182 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
| 183 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
| 184 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
| 185 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
| 186 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
| 187 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 188 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 189 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 180 |
> |
|
| 181 |
> |
#ifdef IS_MPI |
| 182 |
> |
id1 = tagRow(atom1) |
| 183 |
> |
id2 = tagColumn(atom2) |
| 184 |
> |
#else |
| 185 |
> |
id1 = atom1 |
| 186 |
> |
id2 = atom2 |
| 187 |
> |
#endif |
| 188 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 189 |
> |
|
| 190 |
> |
! because the d vector is the rj - ri vector, and |
| 191 |
> |
! because dudx, dudy, dudz are the (positive) force on |
| 192 |
> |
! atom i (negative on atom j) we need a negative sign here: |
| 193 |
> |
|
| 194 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 195 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 196 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 197 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 198 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 199 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 200 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 201 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 202 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 203 |
> |
|
| 204 |
> |
virial_Temp = virial_Temp + & |
| 205 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 206 |
> |
|
| 207 |
> |
endif |
| 208 |
|
endif |
| 209 |
|
|
| 210 |
|
endif |
