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module charge_charge |
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|
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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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|
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PRIVATE |
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|
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real(kind=dp), parameter :: pre = 332.06508_DP |
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logical, save :: haveChargeMap = .false. |
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|
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public :: newChargeType |
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public :: do_charge_pair |
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public :: getCharge |
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|
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type :: ChargeList |
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integer :: c_ident |
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real(kind=DP) :: charge = 0.0_DP |
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end type ChargeList |
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|
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type(ChargeList), dimension(:), allocatable :: ChargeMap |
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|
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contains |
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|
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subroutine newChargeType(c_ident, charge, status) |
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integer,intent(in) :: c_ident |
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real(kind=dp),intent(in) :: charge |
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integer,intent(out) :: status |
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integer :: nAtypes, myATID |
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|
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status = 0 |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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!! Be simple-minded and assume that we need a ChargeMap that |
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!! is the same size as the total number of atom types |
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|
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if (.not.allocated(ChargeMap)) then |
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|
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nAtypes = getSize(atypes) |
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|
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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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|
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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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|
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end if |
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|
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if (myATID .gt. size(ChargeMap)) then |
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status = -1 |
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return |
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endif |
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|
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! set the values for ChargeMap for this atom type: |
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|
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ChargeMap(myATID)%c_ident = c_ident |
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ChargeMap(myATID)%charge = charge |
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|
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end subroutine newChargeType |
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|
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function getCharge(atid) result (c) |
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integer, intent(in) :: atid |
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integer :: localError |
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real(kind=dp) :: c |
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|
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if (.not.allocated(ChargeMap)) then |
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call handleError("charge_charge", "no ChargeMap was present before first call of getCharge!") |
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return |
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end if |
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|
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c = ChargeMap(atid)%charge |
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end function getCharge |
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|
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subroutine do_charge_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, f, do_pot) |
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|
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logical :: do_pot |
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|
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integer atom1, atom2, me1, me2, id1, id2 |
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integer :: localError |
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real(kind=dp) :: rij, r2, q1, q2, sw, vpair |
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real(kind=dp) :: drdx, drdy, drdz, dudr, fx, fy, fz |
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real(kind=dp) :: vterm |
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|
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3) :: d, fpair |
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real( kind = dp ), dimension(3,nLocal) :: f |
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|
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|
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if (.not.allocated(ChargeMap)) then |
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call handleError("charge_charge", "no ChargeMap was present before first call of do_charge_pair!") |
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return |
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end if |
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|
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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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|
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q1 = ChargeMap(me1)%charge |
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q2 = ChargeMap(me2)%charge |
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|
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vterm = pre * q1 * q2 / rij |
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|
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dudr = -sw * vterm / rij |
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|
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drdx = d(1) / rij |
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drdy = d(2) / rij |
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drdz = d(3) / rij |
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|
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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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|
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vpair = vpair + vterm |
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|
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#ifdef IS_MPI |
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if (do_pot) then |
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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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endif |
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|
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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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|
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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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|
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#else |
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|
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if (do_pot) pot = pot + sw*vterm |
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|
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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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|
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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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|
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#endif |
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|
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#ifdef IS_MPI |
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id1 = AtomRowToGlobal(atom1) |
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id2 = AtomColToGlobal(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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|
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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|
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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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|
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endif |
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return |
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end subroutine do_charge_pair |
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|
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end module charge_charge |
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|
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subroutine newChargeType(ident, charge, status) |
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|
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use charge_charge, ONLY : module_newChargeType => newChargeType |
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|
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integer, parameter :: DP = selected_real_kind(15) |
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integer,intent(inout) :: ident |
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real(kind=dp),intent(inout) :: charge |
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integer,intent(inout) :: status |
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|
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call module_newChargeType(ident, charge, status) |
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|
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end subroutine newChargeType |
