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!! |
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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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MixingMap(i,j)%rcut = 2.0_dp *MixingMap(i,j)%alpha |
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MixingMap(i,j)%vpair_pot = MixingMap(i,j)%epsilon* & |
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(MixingMap(i,j)%alpha/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
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if (i.ne.j) then |
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MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
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MixingMap(j,i)%m = MixingMap(i,j)%m |
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real(kind=dp) :: pot |
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integer :: i,j |
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integer :: atom |
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real(kind=dp) :: U,U1,U2 |
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integer :: atype1 |
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integer :: atid1 |
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integer :: myid |
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do atom = 1, nlocal |
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Myid = SCList%atidtoSctype(Atid(atom)) |
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frho(atom) = -SCList%SCTypes(Myid)%c * & |
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SCList%SCTypes(Myid)%epsilon * sqrt(rho(i)) |
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SCList%SCTypes(Myid)%epsilon * sqrt(rho(atom)) |
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dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
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pot = pot + u |
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pot = pot + frho(atom) |
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enddo |
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#ifdef IS_MPI |
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real( kind = dp ) :: dvpdr |
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real( kind = dp ) :: drhodr |
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real( kind = dp ) :: dudr |
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real( kind = dp ) :: rcij |
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real( kind = dp ) :: drhoidr,drhojdr |
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real( kind = dp ) :: Fx,Fy,Fz |
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real( kind = dp ) :: r,d2pha,phb,d2phb |
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real( kind = dp ) :: d2pha,phb,d2phb |
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real( kind = dp ) :: pot_temp,vptmp |
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real( kind = dp ) :: epsilonij,aij,nij,mij,vcij |
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integer :: id1,id2 |
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mij = MixingMap(mytype_atom1,mytype_atom2)%m |
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vcij = MixingMap(mytype_atom1,mytype_atom2)%vpair_pot |
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vptmp = epsilonij*((aij/r)**nij) |
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vptmp = epsilonij*((aij/rij)**nij) |
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dvpdr = -nij*vptmp/r |
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drhodr = -mij*((aij/r)**mij)/r |
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dvpdr = -nij*vptmp/rij |
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drhodr = -mij*((aij/rij)**mij)/rij |
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dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
