4 |
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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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< |
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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end subroutine initialize_dipole |
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35 |
< |
subroutine do_dipole_pair(natoms, atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
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> |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
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do_pot, do_stress) |
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logical :: do_pot, do_stress |
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integer :: natoms |
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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 |
42 |
> |
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 |
50 |
< |
real( kind = dp ), dimension(:,:) :: f |
51 |
< |
real( kind = dp ), dimension(:,:) :: t |
49 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
50 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
51 |
> |
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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#endif |
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83 |
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if( atom1 .eq. 2 )then |
84 |
< |
write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) |
84 |
> |
write (0,*) 'ul =', ul1(1), ul1(2), ul1(3) |
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endif |
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87 |
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if( atom2 .eq. 2 )then |
88 |
< |
write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) |
88 |
> |
write (0,*) 'ul =', ul2(1), ul2(2), ul2(3) |
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endif |
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91 |
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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 |
104 |
< |
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104 |
> |
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105 |
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r3 = r2*rij |
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r5 = r3*r2 |
107 |
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108 |
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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) |
110 |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
111 |
< |
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111 |
> |
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112 |
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dip2 = pre * mu1 * mu2 |
113 |
– |
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113 |
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dfact1 = 3.0d0*dip2 / r2 |
114 |
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dfact2 = 3.0d0*dip2 / r5 |
115 |
< |
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115 |
> |
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116 |
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
117 |
< |
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117 |
> |
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118 |
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if (do_pot) then |
119 |
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#ifdef IS_MPI |
120 |
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pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
139 |
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dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
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vterm*dtdr*d(3)/rij |
141 |
< |
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141 |
> |
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142 |
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dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
143 |
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dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
144 |
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dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
145 |
< |
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145 |
> |
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146 |
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dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
147 |
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dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
148 |
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dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
149 |
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150 |
< |
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150 |
> |
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151 |
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#ifdef IS_MPI |
152 |
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f_Row(1,atom1) = f_Row(1,atom1) - dudx |
153 |
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f_Row(2,atom1) = f_Row(2,atom1) - dudy |