| 2 |
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| 3 |
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use simulation |
| 4 |
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use definitions |
| 5 |
< |
use forceGlobals |
| 6 |
< |
use atype_typedefs |
| 5 |
> |
use atype_module |
| 6 |
> |
use vector_class |
| 7 |
> |
#ifdef IS_MPI |
| 8 |
> |
use mpiSimulation |
| 9 |
> |
#endif |
| 10 |
> |
implicit none |
| 11 |
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|
| 12 |
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contains |
| 13 |
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|
| 14 |
< |
subroutine dipole_dipole(atom1, atom2, atype1, atype2, dx, dy, dz, rij, & |
| 15 |
< |
ul1, ul2, rt, rrf, pot) |
| 14 |
> |
subroutine do_dipole_pair(atom1, atom2, d, rij, pot, u_l, f, t, & |
| 15 |
> |
do_pot, do_stress) |
| 16 |
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|
| 17 |
< |
|
| 18 |
< |
integer atom1, atom2 |
| 19 |
< |
double precision dx, dy, dz, rij |
| 17 |
> |
logical :: do_pot, do_stress |
| 18 |
> |
|
| 19 |
> |
integer atom1, atom2, me1, me2 |
| 20 |
> |
double precision rij, mu1, mu2 |
| 21 |
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double precision dfact1, dfact2, dip2, r2, r3, r5, pre |
| 22 |
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double precision dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 23 |
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double precision dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
| 24 |
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double precision taper, dtdr, vterm |
| 25 |
+ |
|
| 26 |
+ |
real( kind = dp ) :: pot, rt, rrf |
| 27 |
+ |
real( kind = dp ), dimension(3) :: d |
| 28 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 29 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 30 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 31 |
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|
| 32 |
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real (kind = dp), dimension(3) :: ul1 |
| 33 |
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real (kind = dp), dimension(3) :: ul2 |
| 34 |
< |
type (atype), pointer :: atype1 |
| 24 |
< |
type (atype), pointer :: atype2 |
| 34 |
> |
|
| 35 |
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|
| 36 |
+ |
#ifdef IS_MPI |
| 37 |
+ |
me1 = atid_Row(atom1) |
| 38 |
+ |
ul1(1) = u_l_Row(1,atom1) |
| 39 |
+ |
ul1(2) = u_l_Row(2,atom1) |
| 40 |
+ |
ul1(3) = u_l_Row(3,atom1) |
| 41 |
+ |
|
| 42 |
+ |
me2 = atid_Col(atom2) |
| 43 |
+ |
ul2(1) = u_l_Col(1,atom2) |
| 44 |
+ |
ul2(2) = u_l_Col(2,atom2) |
| 45 |
+ |
ul2(3) = u_l_Col(3,atom2) |
| 46 |
+ |
#else |
| 47 |
+ |
me1 = atid(atom1) |
| 48 |
+ |
ul1(1) = u_l(1,atom1) |
| 49 |
+ |
ul1(2) = u_l(2,atom1) |
| 50 |
+ |
ul1(3) = u_l(3,atom1) |
| 51 |
+ |
|
| 52 |
+ |
me2 = atid(atom2) |
| 53 |
+ |
ul2(1) = u_l(1,atom2) |
| 54 |
+ |
ul2(2) = u_l(2,atom2) |
| 55 |
+ |
ul2(3) = u_l(3,atom2) |
| 56 |
+ |
#endif |
| 57 |
+ |
|
| 58 |
+ |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 59 |
+ |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 60 |
+ |
|
| 61 |
+ |
rrf = getRrf() |
| 62 |
+ |
rt = getRt() |
| 63 |
+ |
|
| 64 |
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! pre converts from mu in units of debye to kcal/mol |
| 65 |
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pre = 14.38362d0 |
| 66 |
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|
| 78 |
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r3 = r2*rij |
| 79 |
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r5 = r3*r2 |
| 80 |
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|
| 81 |
< |
rdotu1 = dx*ul1(1) + dy*ul1(2) + dz*ul1(3) |
| 82 |
< |
rdotu2 = dx*ul2(1) + dy*ul2(2) + dz*ul2(3) |
| 81 |
> |
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 82 |
> |
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 83 |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 84 |
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|
| 85 |
< |
dip2 = pre * atype1%dipole_moment * atype2%dipole_moment |
| 85 |
> |
dip2 = pre * mu1 * mu2 |
| 86 |
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|
| 87 |
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dfact1 = 3.0d0*dip2 / r2 |
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dfact2 = 3.0d0*dip2 / r5 |
| 89 |
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| 90 |
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 91 |
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| 92 |
< |
pot = pot + vterm*taper |
| 92 |
> |
if (do_pot) then |
| 93 |
> |
#ifdef IS_MPI |
| 94 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
| 95 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper |
| 96 |
> |
#else |
| 97 |
> |
pot = pot + vterm*taper |
| 98 |
> |
#endif |
| 99 |
> |
endif |
| 100 |
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|
| 101 |
< |
dudx = (-dfact1 * dx * ((u1dotu2/r3) - & |
| 101 |
> |
dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - & |
| 102 |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 103 |
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dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*taper + & |
| 104 |
< |
vterm*dtdr*dx/rij |
| 104 |
> |
vterm*dtdr*d(1)/rij |
| 105 |
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|
| 106 |
< |
dudy = (-dfact1 * dy * ((u1dotu2/r3) - & |
| 106 |
> |
dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - & |
| 107 |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 108 |
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dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*taper + & |
| 109 |
< |
vterm*dtdr*dy/rij |
| 109 |
> |
vterm*dtdr*d(2)/rij |
| 110 |
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|
| 111 |
< |
dudz = (-dfact1 * dz * ((u1dotu2/r3) - & |
| 111 |
> |
dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - & |
| 112 |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 113 |
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dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
| 114 |
< |
vterm*dtdr*dz/rij |
| 114 |
> |
vterm*dtdr*d(3)/rij |
| 115 |
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|
| 116 |
< |
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*dx*rdotu2/r5)))*taper |
| 117 |
< |
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*dy*rdotu2/r5)))*taper |
| 118 |
< |
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*dz*rdotu2/r5)))*taper |
| 116 |
> |
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
| 117 |
> |
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
| 118 |
> |
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
| 119 |
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|
| 120 |
< |
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*dx*rdotu1/r5)))*taper |
| 121 |
< |
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*dy*rdotu1/r5)))*taper |
| 122 |
< |
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*dz*rdotu1/r5)))*taper |
| 120 |
> |
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
| 121 |
> |
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
| 122 |
> |
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
| 123 |
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| 124 |
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| 125 |
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#ifdef IS_MPI |
| 126 |
< |
fRow(1,atom1) = fRow(1,atom1) + dudx |
| 127 |
< |
fRow(2,atom1) = fRow(2,atom1) + dudy |
| 128 |
< |
fRow(3,atom1) = fRow(3,atom1) + dudz |
| 126 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 127 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 128 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 129 |
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|
| 130 |
< |
fCol(1,atom2) = fCol(1,atom2) - dudx |
| 131 |
< |
fCol(2,atom2) = fCol(2,atom2) - dudy |
| 132 |
< |
fCol(3,atom2) = fCol(3,atom2) - dudz |
| 130 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 131 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 132 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 133 |
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|
| 134 |
< |
tRow(1,atom1) = tRow(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 135 |
< |
tRow(2,atom1) = tRow(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 136 |
< |
tRow(3,atom1) = tRow(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
| 134 |
> |
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 135 |
> |
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 136 |
> |
t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
| 137 |
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|
| 138 |
< |
tCol(1,atom2) = tCol(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 139 |
< |
tCol(2,atom2) = tCol(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 140 |
< |
tCol(3,atom2) = tCol(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 138 |
> |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 139 |
> |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 140 |
> |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 141 |
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#else |
| 142 |
< |
fTemp(1,atom1) = fTemp(1,atom1) + dudx |
| 143 |
< |
fTemp(2,atom1) = fTemp(2,atom1) + dudy |
| 144 |
< |
fTemp(3,atom1) = fTemp(3,atom1) + dudz |
| 142 |
> |
f(1,atom1) = f(1,atom1) + dudx |
| 143 |
> |
f(2,atom1) = f(2,atom1) + dudy |
| 144 |
> |
f(3,atom1) = f(3,atom1) + dudz |
| 145 |
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|
| 146 |
< |
fTemp(1,atom2) = fTemp(1,atom2) - dudx |
| 147 |
< |
fTemp(2,atom2) = fTemp(2,atom2) - dudy |
| 148 |
< |
fTemp(3,atom2) = fTemp(3,atom2) - dudz |
| 146 |
> |
f(1,atom2) = f(1,atom2) - dudx |
| 147 |
> |
f(2,atom2) = f(2,atom2) - dudy |
| 148 |
> |
f(3,atom2) = f(3,atom2) - dudz |
| 149 |
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|
| 150 |
< |
tTemp(1,atom1) = tTemp(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 151 |
< |
tTemp(2,atom1) = tTemp(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 152 |
< |
tTemp(3,atom1) = tTemp(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
| 150 |
> |
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 151 |
> |
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 152 |
> |
t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
| 153 |
|
|
| 154 |
< |
tTemp(1,atom2) = tTemp(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 155 |
< |
tTemp(2,atom2) = tTemp(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 156 |
< |
tTemp(3,atom2) = tTemp(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 154 |
> |
t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 155 |
> |
t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 156 |
> |
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 157 |
|
#endif |
| 158 |
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|
| 159 |
< |
if (do_stress) then |
| 160 |
< |
tauTemp(1) = tauTemp(1) + dudx * dx |
| 161 |
< |
tauTemp(2) = tauTemp(2) + dudx * dy |
| 162 |
< |
tauTemp(3) = tauTemp(3) + dudx * dz |
| 163 |
< |
tauTemp(4) = tauTemp(4) + dudy * dx |
| 164 |
< |
tauTemp(5) = tauTemp(5) + dudy * dy |
| 165 |
< |
tauTemp(6) = tauTemp(6) + dudy * dz |
| 166 |
< |
tauTemp(7) = tauTemp(7) + dudz * dx |
| 167 |
< |
tauTemp(8) = tauTemp(8) + dudz * dy |
| 168 |
< |
tauTemp(9) = tauTemp(9) + dudz * dz |
| 169 |
< |
virialTemp = virialTemp + ( tauTemp(1) + tauTemp(5) + tauTemp(9) ) |
| 159 |
> |
if (do_stress) then |
| 160 |
> |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 161 |
> |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 162 |
> |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
| 163 |
> |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
| 164 |
> |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
| 165 |
> |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
| 166 |
> |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
| 167 |
> |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 168 |
> |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 169 |
> |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 170 |
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endif |
| 171 |
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|
| 172 |
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endif |
| 173 |
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|
| 174 |
|
return |
| 175 |
< |
end subroutine dipole_dipole |
| 176 |
< |
|
| 175 |
> |
end subroutine do_dipole_pair |
| 176 |
> |
|
| 177 |
|
end module dipole_dipole |
