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use definitions |
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use forceGlobals |
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use atype_typedefs |
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+ |
use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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contains |
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< |
subroutine do_dipole_pair(atom1, atom2, atype1, atype2, dx, dy, dz, rij, & |
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< |
rt, rrf, pot, u_l, f, t) |
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> |
subroutine do_dipole_pair(atom1, atom2, d, rij, pot, u_l, f, t, & |
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> |
do_pot, do_stress) |
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< |
integer atom1, atom2 |
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< |
double precision dx, dy, dz, rij |
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> |
logical :: do_pot, do_stress |
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> |
|
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> |
integer atom1, atom2, me1, me2 |
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> |
double precision rij, mu1, mu2 |
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double precision dfact1, dfact2, dip2, r2, r3, r5, pre |
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double precision dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
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double precision dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
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double precision taper, dtdr, vterm |
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real( kind = dp ) :: pot, rt, rrf |
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real( kind = dp ), dimension(3) :: d |
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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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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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< |
type (atype), pointer :: atype1 |
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< |
type (atype), pointer :: atype2 |
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> |
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#ifdef IS_MPI |
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+ |
me1 = atid_Row(atom1) |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,atom1) |
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+ |
me2 = atid_Col(atom2) |
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ul2(1) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
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ul2(3) = u_l_Col(3,atom2) |
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#else |
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+ |
me1 = atid(atom1) |
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ul1(1) = u_l(1,atom1) |
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ul1(2) = u_l(2,atom1) |
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ul1(3) = u_l(3,atom1) |
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< |
ul1(1) = u_l(1,atom2) |
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< |
ul1(2) = u_l(2,atom2) |
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< |
ul1(3) = u_l(3,atom2) |
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> |
me2 = atid(atom2) |
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ul2(1) = u_l(1,atom2) |
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ul2(2) = u_l(2,atom2) |
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ul2(3) = u_l(3,atom2) |
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#endif |
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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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|
| 62 |
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rrf = getRrf() |
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rt = getRt() |
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|
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! pre converts from mu in units of debye to kcal/mol |
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pre = 14.38362d0 |
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r3 = r2*rij |
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r5 = r3*r2 |
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| 82 |
< |
rdotu1 = dx*ul1(1) + dy*ul1(2) + dz*ul1(3) |
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< |
rdotu2 = dx*ul2(1) + dy*ul2(2) + dz*ul2(3) |
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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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| 86 |
< |
dip2 = pre * atype1%dipole_moment * atype2%dipole_moment |
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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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| 91 |
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
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| 93 |
+ |
if (do_pot) then |
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#ifdef IS_MPI |
| 95 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
| 96 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper |
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> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
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> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper |
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#else |
| 98 |
< |
pot = pot + vterm*taper |
| 98 |
> |
pot = pot + vterm*taper |
| 99 |
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#endif |
| 100 |
+ |
endif |
| 101 |
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| 102 |
< |
dudx = (-dfact1 * dx * ((u1dotu2/r3) - & |
| 102 |
> |
dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - & |
| 103 |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*taper + & |
| 105 |
< |
vterm*dtdr*dx/rij |
| 105 |
> |
vterm*dtdr*d(1)/rij |
| 106 |
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| 107 |
< |
dudy = (-dfact1 * dy * ((u1dotu2/r3) - & |
| 107 |
> |
dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - & |
| 108 |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*taper + & |
| 110 |
< |
vterm*dtdr*dy/rij |
| 110 |
> |
vterm*dtdr*d(2)/rij |
| 111 |
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| 112 |
< |
dudz = (-dfact1 * dz * ((u1dotu2/r3) - & |
| 112 |
> |
dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - & |
| 113 |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 114 |
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dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
| 115 |
< |
vterm*dtdr*dz/rij |
| 115 |
> |
vterm*dtdr*d(3)/rij |
| 116 |
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|
| 117 |
< |
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*dx*rdotu2/r5)))*taper |
| 118 |
< |
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*dy*rdotu2/r5)))*taper |
| 119 |
< |
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*dz*rdotu2/r5)))*taper |
| 117 |
> |
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
| 118 |
> |
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
| 119 |
> |
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
| 120 |
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| 121 |
< |
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*dx*rdotu1/r5)))*taper |
| 122 |
< |
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*dy*rdotu1/r5)))*taper |
| 123 |
< |
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*dz*rdotu1/r5)))*taper |
| 121 |
> |
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
| 122 |
> |
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
| 123 |
> |
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
| 124 |
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| 125 |
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| 126 |
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#ifdef IS_MPI |
| 157 |
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t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 158 |
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#endif |
| 159 |
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| 160 |
< |
if (doStress()) then |
| 161 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * dx |
| 162 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * dy |
| 163 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * dz |
| 164 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * dx |
| 165 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * dy |
| 166 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * dz |
| 167 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * dx |
| 168 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * dy |
| 169 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * dz |
| 160 |
> |
if (do_stress) then |
| 161 |
> |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 162 |
> |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 163 |
> |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
| 164 |
> |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
| 165 |
> |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
| 166 |
> |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
| 167 |
> |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
| 168 |
> |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 169 |
> |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 170 |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 171 |
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endif |
| 172 |
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