UseTheForce/DarkSide/MetalNonMetal.F90

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!! SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
!! research, please cite the appropriate papers when you publish your
!! work.  Good starting points are:
!!                                                                      
!! [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
!! [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
!! [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
!! [4]  Vardeman & Gezelter, in progress (2009).
!!


!! Calculates Metal-Non Metal interactions.
!! @author Charles F. Vardeman II 
!! @version $Id$, $Date$, $Name: not supported by cvs2svn $, $Revision$


module MetalNonMetal
  use definitions
  use atype_module
  use vector_class
  use simulation
  use status
  use fForceOptions
  use force_globals

  implicit none
  PRIVATE
#define __FORTRAN90
#include "UseTheForce/DarkSide/fInteractionMap.h"
#include "UseTheForce/DarkSide/fMnMInteractions.h"

  logical, save :: useGeometricDistanceMixing = .false.
  logical, save :: haveInteractionLookup = .false.

  real(kind=DP), save :: defaultCutoff = 0.0_DP
  
  logical, save :: defaultShiftPot = .false.
  logical, save :: defaultShiftFrc = .false.
  logical, save :: haveDefaultCutoff = .false.

  type :: MnMinteraction
     integer :: metal_atid
     integer :: nonmetal_atid
     integer :: interaction_type
     real(kind=dp) :: R0
     real(kind=dp) :: D0
     real(kind=dp) :: beta0
     real(kind=dp) :: betaH
     real(kind=dp) :: ca1
     real(kind=dp) :: cb1
     real(kind=dp) :: sigma
     real(kind=dp) :: epsilon
     real(kind=dp) :: rCut = 0.0_dp
     logical       :: rCutWasSet = .false.
     logical       :: shiftedPot = .false.
     logical       :: shiftedFrc = .false.
  end type MnMinteraction

  type :: MnMinteractionMap
     PRIVATE
     integer :: initialCapacity = 10
     integer :: capacityIncrement = 0
     integer :: interactionCount = 0
     type(MnMinteraction), pointer :: interactions(:) => null()
  end type MnMinteractionMap

  type (MnMInteractionMap), pointer :: MnM_Map

  integer,  allocatable, dimension(:,:) :: MnMinteractionLookup

  public :: setMnMDefaultCutoff
  public :: addInteraction
  public :: deleteInteractions
  public :: MNMtype
  public :: do_mnm_pair

contains


  subroutine do_mnm_pair(atid1, atid2, D, Rij, R2, Rcut, Sw, vdwMult, &
       Vpair, Pot, A1, A2, f1, t1, t2)
    integer, intent(in) ::  atid1, atid2
    integer :: ljt1, ljt2
    real( kind = dp ), intent(in) :: rij, r2, rcut, vdwMult
    real( kind = dp ) :: pot, sw, vpair
    real( kind = dp ), intent(inout), dimension(3) :: f1 
    real (kind=dp), intent(inout), dimension(9) :: A1, A2
    real (kind=dp), intent(inout), dimension(3) :: t1, t2
    real( kind = dp ), intent(in), dimension(3) :: d

    integer :: interaction_id
    integer :: interaction_type

    if(.not.haveInteractionLookup)  then
      call createInteractionLookup(MnM_MAP)
      haveInteractionLookup =.true.
    end if
    
    interaction_id = MnMinteractionLookup(atid1, atid2)
    interaction_type = MnM_Map%interactions(interaction_id)%interaction_type
    
    select case (interaction_type)    
    case (MNM_LENNARDJONES)
       call calc_mnm_lennardjones(D, Rij, R2, Rcut, Sw, &
            vdwMult, Vpair, Pot, f1, interaction_id)
    case(MNM_REPULSIVEMORSE, MNM_SHIFTEDMORSE)
       call calc_mnm_morse(D, Rij, R2, Rcut, Sw, vdwMult, &
            Vpair, Pot, f1, interaction_id, interaction_type)
    case(MNM_MAW)
       call calc_mnm_maw(atid1, atid2, D, Rij, R2, Rcut, Sw, vdwMult, &
            Vpair, Pot, A1, A2, f1, t1, t2, interaction_id)
    case default
    call handleError("MetalNonMetal","Unknown interaction type")      
    end select

  end subroutine do_mnm_pair

  subroutine calc_mnm_lennardjones(D, Rij, R2, Rcut, Sw, &
       vdwMult,Vpair, Pot, f1, interaction_id)
    
    real( kind = dp ), intent(in) :: rij, r2, rcut, vdwMult
    real( kind = dp ) :: pot, sw, vpair
    real( kind = dp ), intent(inout), dimension(3) :: f1
    real( kind = dp ), intent(in), dimension(3) :: d
    integer, intent(in) :: interaction_id

    ! local Variables
    real( kind = dp ) :: drdx, drdy, drdz
    real( kind = dp ) :: fx, fy, fz
    real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos
    real( kind = dp ) :: pot_temp, dudr
    real( kind = dp ) :: sigmai
    real( kind = dp ) :: epsilon
    logical :: isSoftCore, shiftedPot, shiftedFrc
    integer :: id1, id2, localError

    sigmai     = 1.0_dp / MnM_Map%interactions(interaction_id)%sigma
    epsilon    = MnM_Map%interactions(interaction_id)%epsilon
    shiftedPot = MnM_Map%interactions(interaction_id)%shiftedPot
    shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc

    ros = rij * sigmai

    call getLJfunc(ros, myPot, myDeriv)
    
    if (shiftedPot) then
       rcos = rcut * sigmai
       call getLJfunc(rcos, myPotC, myDerivC) 
       myDerivC = 0.0_dp
    elseif (shiftedFrc) then
       rcos = rcut * sigmai
       call getLJfunc(rcos, myPotC, myDerivC)
       myPotC = myPotC + myDerivC * (rij - rcut) * sigmai
    else
       myPotC = 0.0_dp
       myDerivC = 0.0_dp
    endif    

    pot_temp = vdwMult * epsilon * (myPot - myPotC)
    vpair = vpair + pot_temp
    dudr = sw * vdwMult * epsilon * (myDeriv - myDerivC) * sigmai

    drdx = d(1) / rij
    drdy = d(2) / rij
    drdz = d(3) / rij

    fx = dudr * drdx
    fy = dudr * drdy
    fz = dudr * drdz
    
    pot = pot + sw*pot_temp
    f1(1) = f1(1) + fx 
    f1(2) = f1(2) + fy
    f1(3) = f1(3) + fz

    return
  end subroutine calc_mnm_lennardjones

  subroutine calc_mnm_morse(D, Rij, R2, Rcut, Sw, vdwMult, &
       Vpair, Pot, f1, interaction_id, interaction_type)
    real( kind = dp ), intent(in) :: rij, r2, rcut, vdwMult
    real( kind = dp ) :: pot, sw, vpair
    real( kind = dp ), intent(inout), dimension(3) :: f1
    real( kind = dp ), intent(in), dimension(3) :: d
    integer, intent(in) :: interaction_id, interaction_type
    logical :: shiftedPot, shiftedFrc

    ! Local Variables
    real(kind=dp) :: Beta0
    real(kind=dp) :: R0
    real(kind=dp) :: D0
    real(kind=dp) :: expt
    real(kind=dp) :: expt2
    real(kind=dp) :: expfnc
    real(kind=dp) :: expfnc2
    real(kind=dp) :: D_expt
    real(kind=dp) :: D_expt2
    real(kind=dp) :: rcos
    real(kind=dp) :: exptC
    real(kind=dp) :: expt2C
    real(kind=dp) :: expfncC
    real(kind=dp) :: expfnc2C
    real(kind=dp) :: D_expt2C
    real(kind=dp) :: D_exptC
    
    real(kind=dp) :: myPot
    real(kind=dp) :: myPotC
    real(kind=dp) :: myDeriv
    real(kind=dp) :: myDerivC
    real(kind=dp) :: pot_temp
    real(kind=dp) :: fx,fy,fz
    real(kind=dp) :: drdx,drdy,drdz
    real(kind=dp) :: dudr
    integer :: id1,id2
    

    D0 = MnM_Map%interactions(interaction_id)%D0
    R0 = MnM_Map%interactions(interaction_id)%r0
    Beta0 = MnM_Map%interactions(interaction_id)%Beta0
    shiftedPot = MnM_Map%interactions(interaction_id)%shiftedPot
    shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc
        
    ! V(r) = D_e exp(-a(r-re)(exp(-a(r-re))-2)
    
    expt     = -beta0*(rij - R0) 
    expfnc   = exp(expt)
    expfnc2  = expfnc*expfnc

    if (shiftedPot .or. shiftedFrc) then
       exptC     = -beta0*(rcut - R0) 
       expfncC   = exp(exptC)
       expfnc2C  = expfncC*expfncC
    endif
       
    select case (interaction_type)
    case (MNM_SHIFTEDMORSE)

       myPot  = D0 * (expfnc2  - 2.0_dp * expfnc)
       myDeriv   = 2.0*D0*beta0*(expfnc - expfnc2)

       if (shiftedPot) then
          myPotC = D0 * (expfnc2C - 2.0_dp * expfncC)
          myDerivC = 0.0_dp
       elseif (shiftedFrc) then
          myPotC = D0 * (expfnc2C - 2.0_dp * expfncC)
          myDerivC  = 2.0*D0*beta0*(expfnc2C - expfnc2C)
          myPotC = myPotC + myDerivC * (rij - rcut) 
       else
          myPotC = 0.0_dp
          myDerivC = 0.0_dp
       endif

    case (MNM_REPULSIVEMORSE)

       myPot  = D0 * expfnc2
       myDeriv  = -2.0_dp * D0 * beta0 * expfnc2

       if (shiftedPot) then
          myPotC = D0 * expfnc2C
          myDerivC = 0.0_dp
       elseif (shiftedFrc) then
          myPotC = D0 * expfnc2C
          myDerivC = -2.0_dp * D0* beta0 * expfnc2C
          myPotC = myPotC + myDerivC * (rij - rcut) 
       else
          myPotC = 0.0_dp
          myDerivC = 0.0_dp
       endif
    end select

    pot_temp = vdwMult * (myPot - myPotC)
    vpair = vpair + pot_temp
    dudr = sw * vdwMult * (myDeriv - myDerivC)

    drdx = d(1) / rij
    drdy = d(2) / rij
    drdz = d(3) / rij

    fx = dudr * drdx
    fy = dudr * drdy
    fz = dudr * drdz

    pot = pot + sw*pot_temp

    f1(1) = f1(1) + fx
    f1(2) = f1(2) + fy
    f1(3) = f1(3) + fz

    return    
  end subroutine calc_mnm_morse
  
  subroutine calc_mnm_maw(atid1, atid2, D, Rij, R2, Rcut, Sw, vdwMult, &
       Vpair, Pot, A1, A2, f1, t1, t2, interaction_id)
    real( kind = dp ), intent(in) :: rij, r2, rcut, vdwMult
    real( kind = dp ) :: pot, sw, vpair
    real( kind = dp ), intent(inout), dimension(3) :: f1  
    real (kind=dp),intent(in), dimension(9) :: A1, A2
    real (kind=dp),intent(inout), dimension(3) :: t1, t2

    real( kind = dp ), intent(in), dimension(3) :: d

    integer, intent(in) :: interaction_id

    real(kind = dp) :: D0, R0, beta0, ca1, cb1, pot_temp
    real(kind = dp) :: expt0, expfnc0, expfnc02
    real(kind = dp) :: exptH, expfncH, expfncH2
    real(kind = dp) :: x, y, z, x2, y2, z2, r3, r4
    real(kind = dp) :: drdx, drdy, drdz
    real(kind = dp) :: dvdx, dvdy, dvdz
    real(kind = dp) :: Vang, dVangdx, dVangdy, dVangdz
    real(kind = dp) :: dVangdux, dVangduy, dVangduz
    real(kind = dp) :: dVmorsedr
    real(kind = dp) :: Vmorse, dVmorsedx, dVmorsedy, dVmorsedz
    real(kind = dp) :: ta1, b1, s
    real(kind = dp) :: da1dx, da1dy, da1dz, da1dux, da1duy, da1duz
    real(kind = dp) :: db1dx, db1dy, db1dz, db1dux, db1duy, db1duz
    real(kind = dp) :: fx, fy, fz, tx, ty, tz, fxl, fyl, fzl
!    real(kind = dp), parameter :: st = sqrt(3.0_dp)
    real(kind = dp), parameter :: st = 1.732050807568877
    integer :: atid1, atid2, id1, id2
    logical :: shiftedPot, shiftedFrc
   
    if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then
       ! rotate the inter-particle separation into the two different 
       ! body-fixed coordinate systems:
       
       x = A1(1)*d(1) + A1(2)*d(2) + A1(3)*d(3)
       y = A1(4)*d(1) + A1(5)*d(2) + A1(6)*d(3)
       z = A1(7)*d(1) + A1(8)*d(2) + A1(9)*d(3)
    else
       ! negative sign because this is the vector from j to i:
       
       x = -(A2(1)*d(1) + A2(2)*d(2) + A2(3)*d(3))
       y = -(A2(4)*d(1) + A2(5)*d(2) + A2(6)*d(3))
       z = -(A2(7)*d(1) + A2(8)*d(2) + A2(9)*d(3))
    endif
      
    D0 = MnM_Map%interactions(interaction_id)%D0
    R0 = MnM_Map%interactions(interaction_id)%r0
    beta0 = MnM_Map%interactions(interaction_id)%beta0    
    ca1 = MnM_Map%interactions(interaction_id)%ca1
    cb1 = MnM_Map%interactions(interaction_id)%cb1
    
    shiftedPot = MnM_Map%interactions(interaction_id)%shiftedPot
    shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc   
    
    expt0     = -beta0*(rij - R0) 
    expfnc0   = exp(expt0)
    expfnc02  = expfnc0*expfnc0
  
!!$    if (shiftedPot .or. shiftedFrc) then
!!$       exptC0     = -beta0*(rcut - R0) 
!!$       expfncC0   = exp(exptC0)
!!$       expfncC02  = expfncC0*expfncC0
!!$       exptCH     = -betaH*(rcut - R0) 
!!$       expfncCH   = exp(exptCH)
!!$       expfncCH2  = expfncCH*expfncCH
!!$    endif

    drdx = x / rij
    drdy = y / rij
    drdz = z / rij
    
    x2 = x*x
    y2 = y*y
    z2 = z*z
    r3 = r2*rij
    r4 = r2*r2

    Vmorse = D0 * (expfnc02  - 2.0_dp * expfnc0)

    ! angular modulation of morse part of potential to approximate 
    ! the squares of the two HOMO lone pair orbitals in water:
    !********************** old form*************************
    ! s = 1 / (4 pi)
    ! ta1 = (s - pz)^2 = (1 - sqrt(3)*cos(theta))^2 / (4 pi)
    ! b1 = px^2 = 3 * (sin(theta)*cos(phi))^2 / (4 pi)   
    !********************** old form*************************
    ! we'll leave out the 4 pi for now
    
    ! new functional form just using the p orbitals.
    ! Vmorse(r)*[a*p_x + b p_z + (1-a-b)]
    ! which is 
    ! Vmorse(r)*[a sin^2(theta) cos^2(phi) + b cos(theta) + (1-a-b)]
    ! Vmorse(r)*[a*x2/r2 + b*z/r + (1-a-b)]


    s = 1.0_dp
!    ta1 = (1.0_dp - st * z / rij )**2
!    b1 = 3.0_dp * x2 / r2

!    Vang = s + ca1 * ta1 + cb1 * b1
 
    Vang = ca1 * x2/r2 + cb1 * z/rij + (0.8_dp-ca1/3.0_dp)

    pot_temp = vdwMult * Vmorse*Vang 
         
    vpair = vpair + pot_temp
    pot = pot + pot_temp*sw
    
    dVmorsedr = 2.0_dp*D0*beta0*(expfnc0 - expfnc02)

    dVmorsedx = dVmorsedr * drdx
    dVmorsedy = dVmorsedr * drdy
    dVmorsedz = dVmorsedr * drdz
    
    !da1dx = 2.0_dp * st * x * z / r3 - 6.0_dp * x * z2 / r4
    !da1dy = 2.0_dp * st * y * z / r3 - 6.0_dp * y * z2 / r4
    !da1dz = 2.0_dp * st * (x2 + y2) * (st * z - rij ) / r4

    !db1dx = 6.0_dp * x * (1.0_dp - x2 / r2) / r2
    !db1dy = -6.0_dp * x2 * y / r4
    !db1dz = -6.0_dp * x2 * z / r4

    !dVangdx = ca1 * da1dx + cb1 * db1dx
    !dVangdy = ca1 * da1dy + cb1 * db1dy
    !dVangdz = ca1 * da1dz + cb1 * db1dz
    
    dVangdx = -2.0*ca1*x2*x/r4 + 2.0*ca1*x/r2 - cb1*x*z/r3
    dVangdy = -2.0*ca1*x2*y/r4                - cb1*z*y/r3
    dVangdz = -2.0*ca1*x2*z/r4 + cb1/rij      - cb1*z2 /r3

    ! chain rule to put these back on x, y, z
    dvdx = Vang * dVmorsedx + Vmorse * dVangdx
    dvdy = Vang * dVmorsedy + Vmorse * dVangdy
    dvdz = Vang * dVmorsedz + Vmorse * dVangdz
    
    ! Torques for Vang using method of Price:
    ! S. L. Price, A. J. Stone, and M. Alderton, Mol. Phys. 52, 987 (1984).

    !da1dux =   6.0_dp * y * z / r2 - 2.0_dp * st * y / rij
    !da1duy =  -6.0_dp * x * z / r2 + 2.0_dp * st * x / rij
    !da1duz =   0.0_dp

    !db1dux =   0.0_dp
    !db1duy =   6.0_dp * x * z / r2
    !db1duz =  -6.0_dp * y * x / r2

    !dVangdux = ca1 * da1dux + cb1 * db1dux
    !dVangduy = ca1 * da1duy + cb1 * db1duy
    !dVangduz = ca1 * da1duz + cb1 * db1duz
    
    dVangdux = cb1*y/rij
    dVangduy = 2.0*ca1*x*z/r2 - cb1*x/rij
    dVangduz = -2.0*ca1*y*x/r2

    ! do the torques first since they are easy:
    ! remember that these are still in the body fixed axes    
    
    tx = vdwMult * Vmorse * dVangdux * sw
    ty = vdwMult * Vmorse * dVangduy * sw
    tz = vdwMult * Vmorse * dVangduz * sw

    ! go back to lab frame using transpose of rotation matrix:

    if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then
       t1(1) = t1(1) + a1(1)*tx + a1(4)*ty + a1(7)*tz
       t1(2) = t1(2) + a1(2)*tx + a1(5)*ty + a1(8)*tz
       t1(3) = t1(3) + a1(3)*tx + a1(6)*ty + a1(9)*tz
    else
       t2(1) = t2(1) + a2(1)*tx + a2(4)*ty + a2(7)*tz
       t2(2) = t2(2) + a2(2)*tx + a2(5)*ty + a2(8)*tz
       t2(3) = t2(3) + a2(3)*tx + a2(6)*ty + a2(9)*tz
    endif

    ! Now, on to the forces (still in body frame of water)

    fx = vdwMult * dvdx * sw
    fy = vdwMult * dvdy * sw
    fz = vdwMult * dvdz * sw

    ! rotate the terms back into the lab frame:

    if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then
       fxl = a1(1)*fx + a1(4)*fy + a1(7)*fz
       fyl = a1(2)*fx + a1(5)*fy + a1(8)*fz
       fzl = a1(3)*fx + a1(6)*fy + a1(9)*fz
    else
       ! negative sign because this is the vector from j to i:
       fxl = -(a2(1)*fx + a2(4)*fy + a2(7)*fz)
       fyl = -(a2(2)*fx + a2(5)*fy + a2(8)*fz)
       fzl = -(a2(3)*fx + a2(6)*fy + a2(9)*fz)
    endif

    f1(1) = f1(1) + fxl
    f1(2) = f1(2) + fyl
    f1(3) = f1(3) + fzl

    return
  end subroutine calc_mnm_maw


  subroutine  setMnMDefaultCutoff(thisRcut, shiftedPot, shiftedFrc)
    real(kind=dp), intent(in) :: thisRcut
    logical, intent(in) :: shiftedPot
    logical, intent(in) :: shiftedFrc
    integer i, nInteractions
    defaultCutoff = thisRcut
    defaultShiftPot = shiftedPot
    defaultShiftFrc = shiftedFrc

    if (associated(MnM_Map)) then
       if(MnM_Map%interactionCount /= 0) then
          nInteractions = MnM_Map%interactionCount

          do i = 1, nInteractions
             MnM_Map%interactions(i)%shiftedPot = shiftedPot
             MnM_Map%interactions(i)%shiftedFrc = shiftedFrc
             MnM_Map%interactions(i)%rCut = thisRcut
             MnM_Map%interactions(i)%rCutWasSet = .true.
          enddo
       end if
  end if

  end subroutine setMnMDefaultCutoff

  subroutine copyAllData(v1, v2)
    type(MnMinteractionMap), pointer  :: v1
    type(MnMinteractionMap), pointer  :: v2
    integer :: i, j

    do i = 1, v1%interactionCount
       v2%interactions(i) = v1%interactions(i)
    enddo

    v2%interactionCount = v1%interactionCount
    return
  end subroutine copyAllData

  subroutine addInteraction(myInteraction)
    type(MNMtype) :: myInteraction
    type(MnMinteraction) :: nt
    integer :: id
 
    nt%interaction_type = myInteraction%MNMInteractionType
    nt%metal_atid = &
        getFirstMatchingElement(atypes, "c_ident", myInteraction%metal_atid)
    nt%nonmetal_atid = &
        getFirstMatchingElement(atypes, "c_ident", myInteraction%nonmetal_atid)

    select case (nt%interaction_type)
    case (MNM_LENNARDJONES)
       nt%sigma = myInteraction%sigma
       nt%epsilon = myInteraction%epsilon
    case(MNM_REPULSIVEMORSE, MNM_SHIFTEDMORSE)
       nt%R0 = myInteraction%R0
       nt%D0 = myInteraction%D0
       nt%beta0 = myInteraction%beta0
    case(MNM_MAW)
       nt%R0 = myInteraction%R0
       nt%D0 = myInteraction%D0
       nt%beta0 = myInteraction%beta0
       nt%ca1 = myInteraction%ca1
       nt%cb1 = myInteraction%cb1
    case default
       call handleError("MNM", "Unknown Interaction type")
    end select
    
    if (.not. associated(MnM_Map)) then
       call ensureCapacityHelper(MnM_Map, 1)
    else
       call ensureCapacityHelper(MnM_Map, MnM_Map%interactionCount + 1)
    end if
    
    MnM_Map%interactionCount = MnM_Map%interactionCount + 1
    id = MnM_Map%interactionCount
    MnM_Map%interactions(id) = nt
  end subroutine addInteraction

  subroutine ensureCapacityHelper(this, minCapacity)
    type(MnMinteractionMap), pointer :: this, that
    integer, intent(in) :: minCapacity
    integer :: oldCapacity 
    integer :: newCapacity
    logical :: resizeFlag 

    resizeFlag = .false.

    !  first time: allocate a new vector with default size

    if (.not. associated(this)) then
       this => MnMinitialize(minCapacity, 0)
    endif

    oldCapacity = size(this%interactions)

    if (minCapacity > oldCapacity) then
       if (this%capacityIncrement .gt. 0) then
          newCapacity = oldCapacity + this%capacityIncrement
       else
          newCapacity = oldCapacity * 2
       endif
       if (newCapacity .lt. minCapacity) then
          newCapacity = minCapacity
       endif
       resizeFlag = .true.
    else
       newCapacity = oldCapacity
    endif

    if (resizeFlag) then
       that => MnMinitialize(newCapacity, this%capacityIncrement)
       call copyAllData(this, that)
       this => MnMdestroy(this)
       this => that
    endif
  end subroutine ensureCapacityHelper

  function MnMinitialize(cap, capinc) result(this)
    integer, intent(in) :: cap, capinc
    integer :: error
    type(MnMinteractionMap), pointer :: this 

    nullify(this)

    if (cap < 0) then
       write(*,*) 'Bogus Capacity:', cap
       return
    endif
    allocate(this,stat=error)
    if ( error /= 0 ) then
       write(*,*) 'Could not allocate MnMinteractionMap!'
       return
    end if

    this%initialCapacity = cap
    this%capacityIncrement = capinc

    allocate(this%interactions(this%initialCapacity), stat=error)
    if(error /= 0) write(*,*) 'Could not allocate MnMinteraction!'

  end function MnMinitialize

  subroutine createInteractionLookup(this) 
    type (MnMInteractionMap),pointer :: this
    integer :: biggestAtid, i, metal_atid, nonmetal_atid, error

    biggestAtid=-1
    do i = 1, this%interactionCount
       metal_atid = this%interactions(i)%metal_atid
       nonmetal_atid = this%interactions(i)%nonmetal_atid

       if (metal_atid .gt. biggestAtid) biggestAtid = metal_atid
       if (nonmetal_atid .gt. biggestAtid) biggestAtid = nonmetal_atid
    enddo
    
    allocate(MnMinteractionLookup(biggestAtid,biggestAtid), stat=error)
    if (error /= 0) write(*,*) 'Could not allocate MnMinteractionLookup'

    do i = 1, this%interactionCount
       metal_atid = this%interactions(i)%metal_atid
       nonmetal_atid = this%interactions(i)%nonmetal_atid
    
       MnMinteractionLookup(metal_atid, nonmetal_atid) = i
       MnMinteractionLookup(nonmetal_atid, metal_atid) = i
    enddo
  end subroutine createInteractionLookup
    
  function MnMdestroy(this) result(null_this)
    logical :: done
    type(MnMinteractionMap), pointer :: this 
    type(MnMinteractionMap), pointer :: null_this 

    if (.not. associated(this)) then
       null_this => null()
       return
    end if

    !! Walk down the list and deallocate each of the map's components
    if(associated(this%interactions)) then
       deallocate(this%interactions)
       this%interactions=>null()
    endif
    deallocate(this)
    this => null()
    null_this => null()
  end function MnMdestroy

  subroutine deleteInteractions()    
    MnM_Map => MnMdestroy(MnM_Map)
    return
  end subroutine deleteInteractions

  subroutine getLJfunc(r, myPot, myDeriv)

    real(kind=dp), intent(in) :: r
    real(kind=dp), intent(inout) :: myPot, myDeriv
    real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13
    real(kind=dp) :: a, b, c, d, dx
    integer :: j

    ri = 1.0_DP / r
    ri2 = ri*ri
    ri6 = ri2*ri2*ri2
    ri7 = ri6*ri
    ri12 = ri6*ri6
    ri13 = ri12*ri
    
    myPot = 4.0_DP * (ri12 - ri6)
    myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13)
    
    return
  end subroutine getLJfunc

  subroutine getSoftFunc(r, myPot, myDeriv)
    
    real(kind=dp), intent(in) :: r
    real(kind=dp), intent(inout) :: myPot, myDeriv
    real(kind=dp) :: ri, ri2, ri6, ri7
    real(kind=dp) :: a, b, c, d, dx
    integer :: j
    
    ri = 1.0_DP / r    
    ri2 = ri*ri
    ri6 = ri2*ri2*ri2
    ri7 = ri6*ri
    myPot = 4.0_DP * (ri6)
    myDeriv = - 24.0_DP * ri7 
    
    return
  end subroutine getSoftFunc
end module MetalNonMetal
Revision:	1467
Committed:	Sat Jul 17 15:33:03 2010 UTC (14 years, 11 months ago) by gezelter
File size:	23941 byte(s)
Log Message:	well, it compiles, but still segfaults