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chuckv |
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!! |
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!! Copyright (c) 2007 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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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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!! Calculates Metal-Non Metal interactions. |
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!! @author Charles F. Vardeman II |
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chuckv |
1173 |
!! @version $Id: MetalNonMetal.F90,v 1.2 2007-07-17 18:54:47 chuckv Exp $, $Date: 2007-07-17 18:54:47 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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chuckv |
1168 |
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module MetalNonMetal |
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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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use fForceOptions |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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use force_globals |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "UseTheForce/DarkSide/fMnMInteractions.h" |
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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: haveInteractionLookup = .false. |
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: defaultShiftPot = .false. |
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logical, save :: defaultShiftFrc = .false. |
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logical, save :: haveDefaultCutoff = .false. |
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type :: MnMinteraction |
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integer :: metal_atid |
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integer :: nonmetal_atid |
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integer :: interaction_type |
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real(kind=dp) :: R0 |
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real(kind=dp) :: D0 |
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real(kind=dp) :: beta0 |
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real(kind=dp) :: betaH |
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real(kind=dp) :: alpha |
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real(kind=dp) :: gamma |
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real(kind=dp) :: sigma |
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real(kind=dp) :: epsilon |
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real(kind=dp) :: rCut = 0.0_dp |
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logical :: rCutWasSet = .false. |
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logical :: shiftedPot = .false. |
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logical :: shiftedFrc = .false. |
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end type MnMinteraction |
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type :: MnMinteractionMap |
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PRIVATE |
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integer :: initialCapacity = 10 |
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integer :: capacityIncrement = 0 |
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integer :: interactionCount = 0 |
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type(MnMinteraction), pointer :: interactions(:) => null() |
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end type MnMinteractionMap |
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type (MnMInteractionMap), pointer :: MnM_Map |
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integer, allocatable, dimension(:,:) :: MnMinteractionLookup |
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public :: setMnMDefaultCutoff |
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public :: addInteraction |
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public :: deleteInteractions |
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public :: MNMtype |
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chuckv |
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public :: do_mnm_pair |
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chuckv |
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contains |
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subroutine do_mnm_pair(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
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Pot, A, F,t, Do_pot) |
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integer, intent(inout) :: atom1, atom2 |
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integer :: atid1, atid2, ljt1, ljt2 |
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real( kind = dp ), intent(inout) :: rij, r2, rcut |
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real( kind = dp ), intent(inout) :: pot, sw, vpair |
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real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
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real (kind=dp),intent(inout), dimension(9,nLocal) :: A |
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real (kind=dp),intent(inout), dimension(3,nLocal) :: t |
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real( kind = dp ), intent(inout), dimension(3) :: d |
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real( kind = dp ), intent(inout), dimension(3) :: fpair |
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logical, intent(inout) :: do_pot |
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chuckv |
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integer :: interaction_id |
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integer :: interaction_type |
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#ifdef IS_MPI |
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atid1 = atid_Row(atom1) |
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atid2 = atid_Col(atom2) |
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#else |
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atid1 = atid(atom1) |
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atid2 = atid(atom2) |
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#endif |
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interaction_id = MnMinteractionLookup(atid1, atid2) |
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interaction_type = MnM_Map%interactions(interaction_id)%interaction_type |
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select case (interaction_type) |
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case (MNM_LENNARDJONES) |
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call calc_mnm_lennardjones(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
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Pot, F, Do_pot, interaction_id) |
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case(MNM_REPULSIVEMORSE, MNM_SHIFTEDMORSE) |
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call calc_mnm_morse(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
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Pot, F, Do_pot, interaction_id,interaction_type) |
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case(MNM_MAW) |
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call calc_mnm_maw(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
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Pot,A, F,t, Do_pot, interaction_id) |
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end select |
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end subroutine do_mnm_pair |
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subroutine calc_mnm_lennardjones(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
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Pot, F, Do_pot, interaction_id) |
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integer, intent(inout) :: atom1, atom2 |
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real( kind = dp ), intent(inout) :: rij, r2, rcut |
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real( kind = dp ), intent(inout) :: pot, sw, vpair |
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real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(inout), dimension(3) :: d |
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real( kind = dp ), intent(inout), dimension(3) :: fpair |
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logical, intent(inout) :: do_pot |
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integer, intent(in) :: interaction_id |
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! local Variables |
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: fx, fy, fz |
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real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos |
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real( kind = dp ) :: pot_temp, dudr |
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real( kind = dp ) :: sigmai |
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real( kind = dp ) :: epsilon |
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logical :: isSoftCore, shiftedPot, shiftedFrc |
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integer :: id1, id2, localError |
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sigmai = MnM_Map%interactions(interaction_id)%sigma |
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epsilon = MnM_Map%interactions(interaction_id)%epsilon |
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shiftedPot = MnM_Map%interactions(interaction_id)%shiftedPot |
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shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc |
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ros = rij * sigmai |
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call getLJfunc(ros, myPot, myDeriv) |
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if (shiftedPot) then |
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rcos = rcut * sigmai |
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call getLJfunc(rcos, myPotC, myDerivC) |
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myDerivC = 0.0_dp |
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elseif (shiftedFrc) then |
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rcos = rcut * sigmai |
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call getLJfunc(rcos, myPotC, myDerivC) |
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myPotC = myPotC + myDerivC * (rij - rcut) * sigmai |
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else |
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myPotC = 0.0_dp |
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myDerivC = 0.0_dp |
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endif |
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pot_temp = epsilon * (myPot - myPotC) |
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vpair = vpair + pot_temp |
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dudr = sw * epsilon * (myDeriv - myDerivC) * sigmai |
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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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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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#ifdef IS_MPI |
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if (do_pot) then |
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pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
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pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
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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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#else |
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if (do_pot) pot = pot + sw*pot_temp |
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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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#endif |
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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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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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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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endif |
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return |
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end subroutine calc_mnm_lennardjones |
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subroutine calc_mnm_morse(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
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Pot, f, Do_pot, interaction_id, interaction_type) |
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integer, intent(inout) :: atom1, atom2 |
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real( kind = dp ), intent(inout) :: rij, r2, rcut |
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real( kind = dp ), intent(inout) :: pot, sw, vpair |
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real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(inout), dimension(3) :: d |
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real( kind = dp ), intent(inout), dimension(3) :: fpair |
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logical, intent(inout) :: do_pot |
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integer, intent(in) :: interaction_id, interaction_type |
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! Local Variables |
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real(kind=dp) :: Beta0 |
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real(kind=dp) :: R0 |
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real(kind=dp) :: D0 |
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real(kind=dp) :: expt |
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real(kind=dp) :: expt2 |
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real(kind=dp) :: expfnc |
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real(kind=dp) :: expfnc2 |
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real(kind=dp) :: D_expt |
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real(kind=dp) :: D_expt2 |
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real(kind=dp) :: rcos |
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real(kind=dp) :: exptC |
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real(kind=dp) :: expt2C |
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real(kind=dp) :: expfncC |
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real(kind=dp) :: expfnc2C |
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real(kind=dp) :: D_expt2C |
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real(kind=dp) :: D_exptC |
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real(kind=dp) :: myPot |
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real(kind=dp) :: myPotC |
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real(kind=dp) :: myDeriv |
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real(kind=dp) :: myDerivC |
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real(kind=dp) :: pot_temp |
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real(kind=dp) :: fx,fy,fz |
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real(kind=dp) :: drdx,drdy,drdz |
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real(kind=dp) :: dudr |
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integer :: id1,id2 |
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D0 = MnM_Map%interactions(interaction_id)%D0 |
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R0 = MnM_Map%interactions(interaction_id)%r0 |
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Beta0 = MnM_Map%interactions(interaction_id)%Beta0 |
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! shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc |
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! V(r) = D_e exp(-a(r-re)(exp(-a(r-re))-2) |
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expt = -R0*(rij-R0) |
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expt2 = 2.0_dp*expt |
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expfnc = exp(expt) |
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expfnc2 = exp(expt2) |
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D_expt = D0*expt |
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D_expt2 = D0*expt2 |
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rcos = rcut*Beta0 |
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exptC = -R0*(rcos-R0) |
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expt2C = 2.0_dp*expt |
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expfncC = exp(expt) |
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expfnc2C = exp(expt2) |
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D_exptC = D0*expt |
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D_expt2C = D0*expt2 |
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select case (interaction_type) |
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case (MNM_SHIFTEDMORSE) |
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myPot = D_expt * (D_expt - 2.0_dp) |
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myPotC = D_exptC * (D_exptC - 2.0_dp) |
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myDeriv = -(D_expt2 - D_expt) * (-2.0_dp + D_expt) |
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|
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myDerivC = -(D_expt2C - D_exptC) * (-2.0_dp + D_exptC) |
| 339 |
|
|
|
| 340 |
|
|
case (MNM_REPULSIVEMORSE) |
| 341 |
|
|
|
| 342 |
|
|
myPot = D_expt2 |
| 343 |
|
|
myPotC = D_expt2C |
| 344 |
|
|
|
| 345 |
|
|
myDeriv = -2.0_dp * D_expt2 |
| 346 |
|
|
myDerivC = -2.0_dp * D_expt2C |
| 347 |
|
|
|
| 348 |
|
|
end select |
| 349 |
|
|
|
| 350 |
|
|
myPotC = myPotC + myDerivC*(rij - rcut)*Beta0 |
| 351 |
|
|
|
| 352 |
|
|
pot_temp = (myPot - myPotC) |
| 353 |
|
|
vpair = vpair + pot_temp |
| 354 |
|
|
dudr = sw * (myDeriv - myDerivC) |
| 355 |
|
|
|
| 356 |
|
|
drdx = d(1) / rij |
| 357 |
|
|
drdy = d(2) / rij |
| 358 |
|
|
drdz = d(3) / rij |
| 359 |
|
|
|
| 360 |
|
|
fx = dudr * drdx |
| 361 |
|
|
fy = dudr * drdy |
| 362 |
|
|
fz = dudr * drdz |
| 363 |
|
|
|
| 364 |
|
|
#ifdef IS_MPI |
| 365 |
|
|
if (do_pot) then |
| 366 |
|
|
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
| 367 |
|
|
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
| 368 |
|
|
endif |
| 369 |
|
|
|
| 370 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 371 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 372 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 373 |
|
|
|
| 374 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 375 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 376 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 377 |
|
|
|
| 378 |
|
|
#else |
| 379 |
|
|
if (do_pot) pot = pot + sw*pot_temp |
| 380 |
|
|
|
| 381 |
|
|
f(1,atom1) = f(1,atom1) + fx |
| 382 |
|
|
f(2,atom1) = f(2,atom1) + fy |
| 383 |
|
|
f(3,atom1) = f(3,atom1) + fz |
| 384 |
|
|
|
| 385 |
|
|
f(1,atom2) = f(1,atom2) - fx |
| 386 |
|
|
f(2,atom2) = f(2,atom2) - fy |
| 387 |
|
|
f(3,atom2) = f(3,atom2) - fz |
| 388 |
|
|
#endif |
| 389 |
|
|
|
| 390 |
|
|
#ifdef IS_MPI |
| 391 |
|
|
id1 = AtomRowToGlobal(atom1) |
| 392 |
|
|
id2 = AtomColToGlobal(atom2) |
| 393 |
|
|
#else |
| 394 |
|
|
id1 = atom1 |
| 395 |
|
|
id2 = atom2 |
| 396 |
|
|
#endif |
| 397 |
|
|
|
| 398 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 399 |
|
|
|
| 400 |
|
|
fpair(1) = fpair(1) + fx |
| 401 |
|
|
fpair(2) = fpair(2) + fy |
| 402 |
|
|
fpair(3) = fpair(3) + fz |
| 403 |
|
|
|
| 404 |
|
|
endif |
| 405 |
|
|
|
| 406 |
|
|
return |
| 407 |
|
|
|
| 408 |
|
|
end subroutine calc_mnm_morse |
| 409 |
|
|
|
| 410 |
|
|
|
| 411 |
|
|
|
| 412 |
|
|
|
| 413 |
|
|
subroutine calc_mnm_maw(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
| 414 |
|
|
Pot,A, F,t, Do_pot, interaction_id) |
| 415 |
|
|
integer, intent(inout) :: atom1, atom2 |
| 416 |
|
|
real( kind = dp ), intent(inout) :: rij, r2, rcut |
| 417 |
|
|
real( kind = dp ), intent(inout) :: pot, sw, vpair |
| 418 |
|
|
real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
| 419 |
|
|
real (kind=dp),intent(inout), dimension(9,nLocal) :: A |
| 420 |
|
|
real (kind=dp),intent(inout), dimension(3,nLocal) :: t |
| 421 |
|
|
|
| 422 |
|
|
real( kind = dp ), intent(inout), dimension(3) :: d |
| 423 |
|
|
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 424 |
|
|
logical, intent(inout) :: do_pot |
| 425 |
|
|
|
| 426 |
|
|
integer, intent(in) :: interaction_id |
| 427 |
|
|
|
| 428 |
|
|
end subroutine calc_mnm_maw |
| 429 |
|
|
|
| 430 |
|
|
|
| 431 |
chuckv |
1168 |
subroutine setMnMDefaultCutoff(thisRcut, shiftedPot, shiftedFrc) |
| 432 |
|
|
real(kind=dp), intent(in) :: thisRcut |
| 433 |
|
|
logical, intent(in) :: shiftedPot |
| 434 |
|
|
logical, intent(in) :: shiftedFrc |
| 435 |
|
|
integer i, nInteractions |
| 436 |
|
|
defaultCutoff = thisRcut |
| 437 |
|
|
defaultShiftPot = shiftedPot |
| 438 |
|
|
defaultShiftFrc = shiftedFrc |
| 439 |
|
|
|
| 440 |
|
|
if(MnM_Map%interactionCount /= 0) then |
| 441 |
|
|
nInteractions = MnM_Map%interactionCount |
| 442 |
|
|
|
| 443 |
|
|
do i = 1, nInteractions |
| 444 |
|
|
MnM_Map%interactions(i)%shiftedPot = shiftedPot |
| 445 |
|
|
MnM_Map%interactions(i)%shiftedFrc = shiftedFrc |
| 446 |
|
|
MnM_Map%interactions(i)%rCut = thisRcut |
| 447 |
|
|
MnM_Map%interactions(i)%rCutWasSet = .true. |
| 448 |
|
|
enddo |
| 449 |
|
|
end if |
| 450 |
|
|
|
| 451 |
|
|
end subroutine setMnMDefaultCutoff |
| 452 |
|
|
|
| 453 |
|
|
subroutine copyAllData(v1, v2) |
| 454 |
|
|
type(MnMinteractionMap), pointer :: v1 |
| 455 |
|
|
type(MnMinteractionMap), pointer :: v2 |
| 456 |
|
|
integer :: i, j |
| 457 |
|
|
|
| 458 |
|
|
do i = 1, v1%interactionCount |
| 459 |
|
|
v2%interactions(i) = v1%interactions(i) |
| 460 |
|
|
enddo |
| 461 |
|
|
|
| 462 |
|
|
v2%interactionCount = v1%interactionCount |
| 463 |
|
|
return |
| 464 |
|
|
end subroutine copyAllData |
| 465 |
|
|
|
| 466 |
|
|
subroutine addInteraction(myInteraction) |
| 467 |
|
|
type(MNMtype) :: myInteraction |
| 468 |
|
|
type(MnMinteraction) :: nt |
| 469 |
|
|
integer :: id |
| 470 |
|
|
|
| 471 |
|
|
nt%interaction_type = myInteraction%MNMInteractionType |
| 472 |
|
|
nt%metal_atid = myInteraction%metal_atid |
| 473 |
|
|
nt%nonmetal_atid = myInteraction%nonmetal_atid |
| 474 |
|
|
|
| 475 |
|
|
select case (nt%interaction_type) |
| 476 |
|
|
case (MNM_LENNARDJONES) |
| 477 |
|
|
nt%sigma = myInteraction%sigma |
| 478 |
|
|
nt%epsilon = myInteraction%epsilon |
| 479 |
|
|
case(MNM_REPULSIVEMORSE, MNM_SHIFTEDMORSE) |
| 480 |
|
|
nt%R0 = myInteraction%R0 |
| 481 |
|
|
nt%D0 = myInteraction%D0 |
| 482 |
|
|
nt%beta0 = myInteraction%beta0 |
| 483 |
|
|
case(MNM_MAW) |
| 484 |
|
|
nt%R0 = myInteraction%R0 |
| 485 |
|
|
nt%D0 = myInteraction%D0 |
| 486 |
|
|
nt%beta0 = myInteraction%beta0 |
| 487 |
|
|
nt%betaH = myInteraction%betaH |
| 488 |
|
|
nt%alpha = myInteraction%alpha |
| 489 |
|
|
nt%gamma = myInteraction%gamma |
| 490 |
|
|
case default |
| 491 |
chuckv |
1173 |
call handleError("MNM", "Unknown Interaction type") |
| 492 |
chuckv |
1168 |
end select |
| 493 |
|
|
|
| 494 |
|
|
if (.not. associated(MnM_Map)) then |
| 495 |
|
|
call ensureCapacityHelper(MnM_Map, 1) |
| 496 |
|
|
else |
| 497 |
|
|
call ensureCapacityHelper(MnM_Map, MnM_Map%interactionCount + 1) |
| 498 |
|
|
end if |
| 499 |
|
|
|
| 500 |
|
|
MnM_Map%interactionCount = MnM_Map%interactionCount + 1 |
| 501 |
|
|
id = MnM_Map%interactionCount |
| 502 |
|
|
MnM_Map%interactions(id) = nt |
| 503 |
|
|
end subroutine addInteraction |
| 504 |
|
|
|
| 505 |
|
|
subroutine ensureCapacityHelper(this, minCapacity) |
| 506 |
|
|
type(MnMinteractionMap), pointer :: this, that |
| 507 |
|
|
integer, intent(in) :: minCapacity |
| 508 |
|
|
integer :: oldCapacity |
| 509 |
|
|
integer :: newCapacity |
| 510 |
|
|
logical :: resizeFlag |
| 511 |
|
|
|
| 512 |
|
|
resizeFlag = .false. |
| 513 |
|
|
|
| 514 |
|
|
! first time: allocate a new vector with default size |
| 515 |
|
|
|
| 516 |
|
|
if (.not. associated(this)) then |
| 517 |
|
|
this => MnMinitialize(minCapacity, 0) |
| 518 |
|
|
endif |
| 519 |
|
|
|
| 520 |
|
|
oldCapacity = size(this%interactions) |
| 521 |
|
|
|
| 522 |
|
|
if (minCapacity > oldCapacity) then |
| 523 |
|
|
if (this%capacityIncrement .gt. 0) then |
| 524 |
|
|
newCapacity = oldCapacity + this%capacityIncrement |
| 525 |
|
|
else |
| 526 |
|
|
newCapacity = oldCapacity * 2 |
| 527 |
|
|
endif |
| 528 |
|
|
if (newCapacity .lt. minCapacity) then |
| 529 |
|
|
newCapacity = minCapacity |
| 530 |
|
|
endif |
| 531 |
|
|
resizeFlag = .true. |
| 532 |
|
|
else |
| 533 |
|
|
newCapacity = oldCapacity |
| 534 |
|
|
endif |
| 535 |
|
|
|
| 536 |
|
|
if (resizeFlag) then |
| 537 |
|
|
that => MnMinitialize(newCapacity, this%capacityIncrement) |
| 538 |
|
|
call copyAllData(this, that) |
| 539 |
|
|
this => MnMdestroy(this) |
| 540 |
|
|
this => that |
| 541 |
|
|
endif |
| 542 |
|
|
end subroutine ensureCapacityHelper |
| 543 |
|
|
|
| 544 |
|
|
function MnMinitialize(cap, capinc) result(this) |
| 545 |
|
|
integer, intent(in) :: cap, capinc |
| 546 |
|
|
integer :: error |
| 547 |
|
|
type(MnMinteractionMap), pointer :: this |
| 548 |
|
|
|
| 549 |
|
|
nullify(this) |
| 550 |
|
|
|
| 551 |
|
|
if (cap < 0) then |
| 552 |
|
|
write(*,*) 'Bogus Capacity:', cap |
| 553 |
|
|
return |
| 554 |
|
|
endif |
| 555 |
|
|
allocate(this,stat=error) |
| 556 |
|
|
if ( error /= 0 ) then |
| 557 |
|
|
write(*,*) 'Could not allocate MnMinteractionMap!' |
| 558 |
|
|
return |
| 559 |
|
|
end if |
| 560 |
|
|
|
| 561 |
|
|
this%initialCapacity = cap |
| 562 |
|
|
this%capacityIncrement = capinc |
| 563 |
|
|
|
| 564 |
|
|
allocate(this%interactions(this%initialCapacity), stat=error) |
| 565 |
|
|
if(error /= 0) write(*,*) 'Could not allocate MnMinteraction!' |
| 566 |
|
|
|
| 567 |
|
|
end function MnMinitialize |
| 568 |
|
|
|
| 569 |
|
|
subroutine createInteractionLookup(this) |
| 570 |
|
|
type(MnMinteractionMap), pointer :: this |
| 571 |
|
|
integer :: biggestAtid, i, metal_atid, nonmetal_atid, error |
| 572 |
|
|
|
| 573 |
|
|
biggestAtid=-1 |
| 574 |
|
|
do i = 1, this%interactionCount |
| 575 |
|
|
metal_atid = this%interactions(i)%metal_atid |
| 576 |
|
|
nonmetal_atid = this%interactions(i)%nonmetal_atid |
| 577 |
|
|
|
| 578 |
|
|
if (metal_atid .gt. biggestAtid) biggestAtid = metal_atid |
| 579 |
|
|
if (nonmetal_atid .gt. biggestAtid) biggestAtid = nonmetal_atid |
| 580 |
|
|
enddo |
| 581 |
|
|
|
| 582 |
|
|
allocate(MnMinteractionLookup(biggestAtid,biggestAtid), stat=error) |
| 583 |
|
|
if (error /= 0) write(*,*) 'Could not allocate MnMinteractionLookup' |
| 584 |
|
|
|
| 585 |
|
|
do i = 1, this%interactionCount |
| 586 |
|
|
metal_atid = this%interactions(i)%metal_atid |
| 587 |
|
|
nonmetal_atid = this%interactions(i)%nonmetal_atid |
| 588 |
|
|
|
| 589 |
|
|
MnMinteractionLookup(metal_atid, nonmetal_atid) = i |
| 590 |
|
|
MnMinteractionLookup(nonmetal_atid, metal_atid) = i |
| 591 |
|
|
enddo |
| 592 |
|
|
end subroutine createInteractionLookup |
| 593 |
|
|
|
| 594 |
|
|
|
| 595 |
|
|
function MnMdestroy(this) result(null_this) |
| 596 |
|
|
logical :: done |
| 597 |
|
|
type(MnMinteractionMap), pointer :: this |
| 598 |
|
|
type(MnMinteractionMap), pointer :: null_this |
| 599 |
|
|
|
| 600 |
|
|
if (.not. associated(this)) then |
| 601 |
|
|
null_this => null() |
| 602 |
|
|
return |
| 603 |
|
|
end if |
| 604 |
|
|
|
| 605 |
|
|
!! Walk down the list and deallocate each of the map's components |
| 606 |
|
|
if(associated(this%interactions)) then |
| 607 |
|
|
deallocate(this%interactions) |
| 608 |
|
|
this%interactions=>null() |
| 609 |
|
|
endif |
| 610 |
|
|
deallocate(this) |
| 611 |
|
|
this => null() |
| 612 |
|
|
null_this => null() |
| 613 |
|
|
end function MnMdestroy |
| 614 |
|
|
|
| 615 |
|
|
|
| 616 |
|
|
subroutine deleteInteractions() |
| 617 |
|
|
MnM_Map => MnMdestroy(MnM_Map) |
| 618 |
|
|
return |
| 619 |
|
|
end subroutine deleteInteractions |
| 620 |
|
|
|
| 621 |
chuckv |
1173 |
|
| 622 |
|
|
subroutine getLJfunc(r, myPot, myDeriv) |
| 623 |
|
|
|
| 624 |
|
|
real(kind=dp), intent(in) :: r |
| 625 |
|
|
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 626 |
|
|
real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13 |
| 627 |
|
|
real(kind=dp) :: a, b, c, d, dx |
| 628 |
|
|
integer :: j |
| 629 |
|
|
|
| 630 |
|
|
ri = 1.0_DP / r |
| 631 |
|
|
ri2 = ri*ri |
| 632 |
|
|
ri6 = ri2*ri2*ri2 |
| 633 |
|
|
ri7 = ri6*ri |
| 634 |
|
|
ri12 = ri6*ri6 |
| 635 |
|
|
ri13 = ri12*ri |
| 636 |
|
|
|
| 637 |
|
|
myPot = 4.0_DP * (ri12 - ri6) |
| 638 |
|
|
myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
| 639 |
|
|
|
| 640 |
|
|
return |
| 641 |
|
|
end subroutine getLJfunc |
| 642 |
|
|
|
| 643 |
|
|
subroutine getSoftFunc(r, myPot, myDeriv) |
| 644 |
|
|
|
| 645 |
|
|
real(kind=dp), intent(in) :: r |
| 646 |
|
|
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 647 |
|
|
real(kind=dp) :: ri, ri2, ri6, ri7 |
| 648 |
|
|
real(kind=dp) :: a, b, c, d, dx |
| 649 |
|
|
integer :: j |
| 650 |
|
|
|
| 651 |
|
|
ri = 1.0_DP / r |
| 652 |
|
|
ri2 = ri*ri |
| 653 |
|
|
ri6 = ri2*ri2*ri2 |
| 654 |
|
|
ri7 = ri6*ri |
| 655 |
|
|
myPot = 4.0_DP * (ri6) |
| 656 |
|
|
myDeriv = - 24.0_DP * ri7 |
| 657 |
|
|
|
| 658 |
|
|
return |
| 659 |
|
|
end subroutine getSoftFunc |
| 660 |
|
|
|
| 661 |
|
|
|
| 662 |
|
|
|
| 663 |
|
|
|
| 664 |
|
|
|
| 665 |
|
|
|
| 666 |
chuckv |
1168 |
end module MetalNonMetal |
