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gezelter |
940 |
module charge_charge |
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use force_globals |
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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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use status |
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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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PRIVATE |
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gezelter |
1160 |
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real(kind=dp), parameter :: pre = 332.06508_DP |
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gezelter |
940 |
logical, save :: haveChargeMap = .false. |
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public::do_charge_pair |
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type :: ChargeList |
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real(kind=DP) :: charge = 0.0_DP |
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end type ChargeList |
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type(ChargeList), dimension(:), allocatable :: ChargeMap |
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contains |
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gezelter |
1160 |
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gezelter |
940 |
subroutine createChargeMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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real (kind=DP) :: thisCharge |
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logical :: thisProperty |
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status = 0 |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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if (.not. allocated(ChargeMap)) then |
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allocate(ChargeMap(nAtypes)) |
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endif |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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if (thisProperty) then |
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call getElementProperty(atypes, i, "charge", thisCharge) |
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ChargeMap(i)%charge = thisCharge |
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endif |
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end do |
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haveChargeMap = .true. |
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end subroutine createChargeMap |
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gezelter |
1160 |
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gezelter |
1192 |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, f, do_pot) |
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gezelter |
940 |
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gezelter |
1192 |
logical :: do_pot |
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gezelter |
940 |
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integer atom1, atom2, me1, me2, id1, id2 |
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integer :: localError |
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gezelter |
1150 |
real(kind=dp) :: rij, r2, q1, q2, sw, vpair |
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gezelter |
940 |
real(kind=dp) :: drdx, drdy, drdz, dudr, fx, fy, fz |
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gezelter |
1150 |
real(kind=dp) :: vterm |
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gezelter |
940 |
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real( kind = dp ) :: pot |
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gezelter |
1192 |
real( kind = dp ), dimension(3) :: d, fpair |
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gezelter |
940 |
real( kind = dp ), dimension(3,nLocal) :: f |
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if (.not.haveChargeMap) then |
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localError = 0 |
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call createChargeMap(localError) |
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if ( localError .ne. 0 ) then |
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call handleError("charge-charge", "ChargeMap creation failed!") |
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return |
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end if |
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endif |
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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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me2 = atid_Col(atom2) |
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#else |
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me1 = atid(atom1) |
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me2 = atid(atom2) |
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#endif |
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q1 = ChargeMap(me1)%charge |
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q2 = ChargeMap(me2)%charge |
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gezelter |
1138 |
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gezelter |
1160 |
vterm = pre * q1 * q2 / rij |
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gezelter |
1138 |
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gezelter |
1160 |
dudr = -sw * vterm / rij |
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gezelter |
1150 |
drdx = d(1) / rij |
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drdy = d(2) / rij |
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drdz = d(3) / rij |
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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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gezelter |
940 |
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gezelter |
1150 |
vpair = vpair + vterm |
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gezelter |
940 |
#ifdef IS_MPI |
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gezelter |
1150 |
if (do_pot) then |
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gezelter |
1160 |
pot_Row(atom1) = pot_Row(atom1) + sw*vterm*0.5 |
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pot_Col(atom2) = pot_Col(atom2) + sw*vterm*0.5 |
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gezelter |
1150 |
endif |
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f_Row(1,atom1) = f_Row(1,atom1) + fx |
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f_Row(2,atom1) = f_Row(2,atom1) + fy |
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f_Row(3,atom1) = f_Row(3,atom1) + fz |
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f_Col(1,atom2) = f_Col(1,atom2) - fx |
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f_Col(2,atom2) = f_Col(2,atom2) - fy |
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f_Col(3,atom2) = f_Col(3,atom2) - fz |
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gezelter |
940 |
#else |
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gezelter |
1160 |
if (do_pot) pot = pot + sw*vterm |
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gezelter |
1150 |
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f(1,atom1) = f(1,atom1) + fx |
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f(2,atom1) = f(2,atom1) + fy |
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f(3,atom1) = f(3,atom1) + fz |
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f(1,atom2) = f(1,atom2) - fx |
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f(2,atom2) = f(2,atom2) - fy |
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f(3,atom2) = f(3,atom2) - fz |
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gezelter |
940 |
#endif |
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gezelter |
1192 |
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gezelter |
940 |
#ifdef IS_MPI |
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tim |
1198 |
id1 = AtomRowToGlobal(atom1) |
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id2 = AtomColToGlobal(atom2) |
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gezelter |
940 |
#else |
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gezelter |
1192 |
id1 = atom1 |
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id2 = atom2 |
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gezelter |
940 |
#endif |
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gezelter |
1192 |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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gezelter |
1150 |
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gezelter |
1192 |
fpair(1) = fpair(1) + fx |
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fpair(2) = fpair(2) + fy |
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fpair(3) = fpair(3) + fz |
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gezelter |
1150 |
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gezelter |
940 |
endif |
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return |
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end subroutine do_charge_pair |
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end module charge_charge |
