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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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|
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real(kind=dp), save :: rrf |
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real(kind=dp), save :: rt |
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real(kind=dp), save :: rrfsq |
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real(kind=dp), save :: pre |
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real(kind=dp), save :: rrf = 0.0 |
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real(kind=dp), save :: rt = 0.0 |
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real(kind=dp), save :: rrfsq = 0.0 |
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real(kind=dp), save :: pre = 0.0 |
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logical, save :: dipole_initialized = .false. |
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contains |
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! pre converts from mu in units of debye to kcal/mol |
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pre = 14.38362_dp |
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– |
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write(*,*) 'rrf = ', rrf |
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write(*,*) 'rt = ', rt |
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write(*,*) 'pre = ', pre |
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dipole_initialized = .true. |
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return |
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integer atom1, atom2, me1, me2 |
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real(kind=dp) :: rij, mu1, mu2 |
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real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
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real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
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real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
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real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
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real(kind=dp) :: taper, dtdr, vterm |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3) :: d |
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real( kind = dp ), dimension(:,:) :: u_l |
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real( kind = dp ), dimension(:,:) :: f |
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real( kind = dp ), dimension(:,:) :: t |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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real( kind = dp ), dimension(3,getNlocal()) :: f |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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|
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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ul2(3) = u_l(3,atom2) |
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#endif |
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|
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call getElementProperty(atypes, me1, "dipole_moment", mu1) |
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call getElementProperty(atypes, me2, "dipole_moment", mu2) |
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taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
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dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
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endif |
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r3 = r2*rij |
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r5 = r3*r2 |
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rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
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rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
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103 |
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dip2 = pre * mu1 * mu2 |
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dfact1 = 3.0d0*dip2 / r2 |
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dfact2 = 3.0d0*dip2 / r5 |
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107 |
> |
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
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109 |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
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vterm*dtdr*d(3)/rij |
133 |
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133 |
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dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
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dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
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dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
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137 |
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dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
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dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
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dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
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142 |
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#ifdef IS_MPI |
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f_Row(1,atom1) = f_Row(1,atom1) - dudx |
145 |
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f_Row(2,atom1) = f_Row(2,atom1) - dudy |
146 |
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f_Row(3,atom1) = f_Row(3,atom1) - dudz |
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> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
145 |
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f_Row(2,atom1) = f_Row(2,atom1) + dudy |
146 |
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f_Row(3,atom1) = f_Row(3,atom1) + dudz |
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148 |
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f_Col(1,atom2) = f_Col(1,atom2) + dudx |
149 |
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f_Col(2,atom2) = f_Col(2,atom2) + dudy |
150 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
148 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
149 |
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f_Col(2,atom2) = f_Col(2,atom2) - dudy |
150 |
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f_Col(3,atom2) = f_Col(3,atom2) - dudz |
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152 |
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t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
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t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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#else |
160 |
< |
f(1,atom1) = f(1,atom1) - dudx |
161 |
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f(2,atom1) = f(2,atom1) - dudy |
162 |
< |
f(3,atom1) = f(3,atom1) - dudz |
160 |
> |
f(1,atom1) = f(1,atom1) + dudx |
161 |
> |
f(2,atom1) = f(2,atom1) + dudy |
162 |
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f(3,atom1) = f(3,atom1) + dudz |
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164 |
< |
f(1,atom2) = f(1,atom2) + dudx |
165 |
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f(2,atom2) = f(2,atom2) + dudy |
166 |
< |
f(3,atom2) = f(3,atom2) + dudz |
164 |
> |
f(1,atom2) = f(1,atom2) - dudx |
165 |
> |
f(2,atom2) = f(2,atom2) - dudy |
166 |
> |
f(3,atom2) = f(3,atom2) - dudz |
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168 |
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t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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#endif |
176 |
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if (do_stress) then |
178 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
179 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
180 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
181 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
182 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
183 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
184 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
185 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
186 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
187 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
178 |
> |
|
179 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
180 |
> |
|
181 |
> |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
182 |
> |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
183 |
> |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
184 |
> |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
185 |
> |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
186 |
> |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
187 |
> |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
188 |
> |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
189 |
> |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
190 |
> |
virial_Temp = virial_Temp + & |
191 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
192 |
> |
|
193 |
> |
endif |
194 |
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endif |
195 |
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196 |
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endif |