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module gb_pair |
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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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!! 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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|
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|
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module gayberne |
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use force_globals |
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use definitions |
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use simulation |
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+ |
use atype_module |
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use vector_class |
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use status |
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use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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implicit none |
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|
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PRIVATE |
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private |
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|
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logical, save :: gb_pair_initialized = .false. |
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real(kind=dp), save :: gb_sigma |
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real(kind=dp), save :: gb_l2b_ratio |
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real(kind=dp), save :: gb_eps |
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real(kind=dp), save :: gb_eps_ratio |
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real(kind=dp), save :: gb_mu |
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real(kind=dp), save :: gb_nu |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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public :: check_gb_pair_FF |
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public :: set_gb_pair_params |
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public :: newGBtype |
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public :: do_gb_pair |
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public :: do_gb_lj_pair |
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public :: getGayBerneCut |
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public :: destroyGBtypes |
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|
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contains |
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type :: GBtype |
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integer :: atid |
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real(kind = dp ) :: sigma |
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real(kind = dp ) :: l2b_ratio |
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real(kind = dp ) :: eps |
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real(kind = dp ) :: eps_ratio |
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real(kind = dp ) :: mu |
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real(kind = dp ) :: nu |
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real(kind = dp ) :: sigma_l |
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real(kind = dp ) :: eps_l |
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end type GBtype |
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|
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subroutine check_gb_pair_FF(status) |
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integer :: status |
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status = -1 |
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if (gb_pair_initialized) status = 0 |
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return |
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end subroutine check_gb_pair_FF |
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type, private :: GBList |
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integer :: nGBtypes = 0 |
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integer :: currentGBtype = 0 |
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type(GBtype), pointer :: GBtypes(:) => null() |
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integer, pointer :: atidToGBtype(:) => null() |
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end type GBList |
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|
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subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
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type(GBList), save :: GBMap |
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|
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contains |
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|
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subroutine newGBtype(c_ident, sigma, l2b_ratio, eps, eps_ratio, mu, nu, & |
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status) |
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|
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integer, intent(in) :: c_ident |
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real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
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real( kind = dp ), intent(in) :: mu, nu |
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|
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gb_sigma = sigma |
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gb_l2b_ratio = l2b_ratio |
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gb_eps = eps |
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gb_eps_ratio = eps_ratio |
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gb_mu = mu |
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gb_nu = nu |
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integer, intent(out) :: status |
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|
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gb_pair_initialized = .true. |
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integer :: nGBTypes, ntypes, myATID |
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integer, pointer :: MatchList(:) => null() |
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integer :: current, i |
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status = 0 |
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|
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if (.not.associated(GBMap%GBtypes)) then |
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|
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call getMatchingElementList(atypes, "is_GayBerne", .true., & |
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nGBtypes, MatchList) |
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|
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GBMap%nGBtypes = nGBtypes |
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|
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allocate(GBMap%GBtypes(nGBtypes)) |
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|
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ntypes = getSize(atypes) |
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|
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allocate(GBMap%atidToGBtype(ntypes)) |
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|
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!! initialize atidToGBtype to -1 so that we can use this |
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!! array to figure out which atom comes first in the GBLJ |
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!! routine |
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|
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do i = 1, ntypes |
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GBMap%atidToGBtype(i) = -1 |
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enddo |
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|
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endif |
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|
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GBMap%currentGBtype = GBMap%currentGBtype + 1 |
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current = GBMap%currentGBtype |
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|
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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GBMap%atidToGBtype(myATID) = current |
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GBMap%GBtypes(current)%atid = myATID |
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GBMap%GBtypes(current)%sigma = sigma |
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GBMap%GBtypes(current)%l2b_ratio = l2b_ratio |
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GBMap%GBtypes(current)%eps = eps |
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GBMap%GBtypes(current)%eps_ratio = eps_ratio |
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GBMap%GBtypes(current)%mu = mu |
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> |
GBMap%GBtypes(current)%nu = nu |
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GBMap%GBtypes(current)%sigma_l = sigma*l2b_ratio |
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> |
GBMap%GBtypes(current)%eps_l = eps*eps_ratio |
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> |
|
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return |
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< |
end subroutine set_gb_pair_params |
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> |
end subroutine newGBtype |
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|
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+ |
|
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!! gay berne cutoff should be a parameter in globals, this is a temporary |
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!! work around - this should be fixed when gay berne is up and running |
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|
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function getGayBerneCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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integer :: gbt1 |
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real(kind=dp) :: cutValue, sigma, l2b_ratio |
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|
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if (GBMap%currentGBtype == 0) then |
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call handleError("GB", "No members in GBMap") |
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return |
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end if |
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|
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gbt1 = GBMap%atidToGBtype(atomID) |
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sigma = GBMap%GBtypes(gbt1)%sigma |
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l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
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|
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cutValue = l2b_ratio*sigma*2.5_dp |
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end function getGayBerneCut |
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|
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subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
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pot, u_l, f, t, do_pot) |
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> |
pot, A, f, t, do_pot) |
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|
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integer, intent(in) :: atom1, atom2 |
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integer :: id1, id2 |
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> |
integer :: atid1, atid2, gbt1, gbt2, id1, id2 |
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real (kind=dp), intent(inout) :: r, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, sw, vpair |
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real (kind=dp), dimension(3,nLocal) :: u_l |
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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(in) :: do_pot |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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|
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+ |
real(kind=dp) :: sigma, l2b_ratio, epsilon, eps_ratio, mu, nu, sigma_l, eps_l |
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real(kind=dp) :: chi, chiprime, emu, s2 |
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real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
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real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
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real(kind=dp) :: term2u2x, term2u2y, term2u2z |
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real(kind=dp) :: yick1, yick2, mess1, mess2 |
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|
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< |
s2 = (gb_l2b_ratio)**2 |
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< |
emu = (gb_eps_ratio)**(1.0d0/gb_mu) |
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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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|
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+ |
gbt1 = GBMap%atidToGBtype(atid1) |
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gbt2 = GBMap%atidToGBtype(atid2) |
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+ |
|
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if (gbt1 .eq. gbt2) then |
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sigma = GBMap%GBtypes(gbt1)%sigma |
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+ |
l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
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+ |
epsilon = GBMap%GBtypes(gbt1)%eps |
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+ |
eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
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+ |
mu = GBMap%GBtypes(gbt1)%mu |
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+ |
nu = GBMap%GBtypes(gbt1)%nu |
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sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
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eps_l = GBMap%GBtypes(gbt1)%eps_l |
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+ |
else |
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call handleError("GB", "GB-pair was called with two different GB types! OOPSE can only handle interactions for one GB type at a time.") |
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endif |
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+ |
|
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s2 = (l2b_ratio)**2 |
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+ |
emu = (eps_ratio)**(1.0d0/mu) |
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+ |
|
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chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
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chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
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|
|
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r4 = r2*r2 |
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|
|
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|
#ifdef IS_MPI |
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< |
ul1(1) = u_l_Row(1,atom1) |
| 245 |
< |
ul1(2) = u_l_Row(2,atom1) |
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< |
ul1(3) = u_l_Row(3,atom1) |
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> |
ul1(1) = A_Row(3,atom1) |
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> |
ul1(2) = A_Row(6,atom1) |
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> |
ul1(3) = A_Row(9,atom1) |
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|
|
| 248 |
< |
ul2(1) = u_l_Col(1,atom2) |
| 249 |
< |
ul2(2) = u_l_Col(2,atom2) |
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< |
ul2(3) = u_l_Col(3,atom2) |
| 248 |
> |
ul2(1) = A_Col(3,atom2) |
| 249 |
> |
ul2(2) = A_Col(6,atom2) |
| 250 |
> |
ul2(3) = A_Col(9,atom2) |
| 251 |
|
#else |
| 252 |
< |
ul1(1) = u_l(1,atom1) |
| 253 |
< |
ul1(2) = u_l(2,atom1) |
| 254 |
< |
ul1(3) = u_l(3,atom1) |
| 252 |
> |
ul1(1) = A(3,atom1) |
| 253 |
> |
ul1(2) = A(6,atom1) |
| 254 |
> |
ul1(3) = A(9,atom1) |
| 255 |
|
|
| 256 |
< |
ul2(1) = u_l(1,atom2) |
| 257 |
< |
ul2(2) = u_l(2,atom2) |
| 258 |
< |
ul2(3) = u_l(3,atom2) |
| 256 |
> |
ul2(1) = A(3,atom2) |
| 257 |
> |
ul2(2) = A(6,atom2) |
| 258 |
> |
ul2(3) = A(9,atom2) |
| 259 |
|
#endif |
| 260 |
|
|
| 261 |
|
dru1dx = ul1(1) |
| 264 |
|
dru2dy = ul2(2) |
| 265 |
|
dru1dz = ul1(3) |
| 266 |
|
dru2dz = ul2(3) |
| 267 |
< |
|
| 267 |
> |
|
| 268 |
|
drdx = d(1) / r |
| 269 |
|
drdy = d(2) / r |
| 270 |
|
drdz = d(3) / r |
| 347 |
|
|
| 348 |
|
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
| 349 |
|
|
| 350 |
< |
BigR = (r - gb_sigma*(g**(-0.5d0)) + gb_sigma)/gb_sigma |
| 350 |
> |
BigR = (r - sigma*(g**(-0.5d0)) + sigma)/sigma |
| 351 |
|
Ri = 1.0d0/BigR |
| 352 |
|
Ri2 = Ri*Ri |
| 353 |
|
Ri6 = Ri2*Ri2*Ri2 |
| 357 |
|
|
| 358 |
|
gfact = (g**(-1.5d0))*0.5d0 |
| 359 |
|
|
| 360 |
< |
dBigRdx = drdx/gb_sigma + dgdx*gfact |
| 361 |
< |
dBigRdy = drdy/gb_sigma + dgdy*gfact |
| 362 |
< |
dBigRdz = drdz/gb_sigma + dgdz*gfact |
| 360 |
> |
dBigRdx = drdx/sigma + dgdx*gfact |
| 361 |
> |
dBigRdy = drdy/sigma + dgdy*gfact |
| 362 |
> |
dBigRdz = drdz/sigma + dgdz*gfact |
| 363 |
> |
|
| 364 |
|
dBigRdu1x = dgdu1x*gfact |
| 365 |
|
dBigRdu1y = dgdu1y*gfact |
| 366 |
|
dBigRdu1z = dgdu1z*gfact |
| 367 |
|
dBigRdu2x = dgdu2x*gfact |
| 368 |
|
dBigRdu2y = dgdu2y*gfact |
| 369 |
|
dBigRdu2z = dgdu2z*gfact |
| 370 |
< |
|
| 370 |
> |
|
| 371 |
|
! Now, we must do it again for g(ChiPrime) and dgpdx |
| 372 |
|
|
| 373 |
|
line1a = dotsum/opXpdot |
| 386 |
|
dgpdy = term1y + line3y |
| 387 |
|
dgpdz = term1z + line3z |
| 388 |
|
|
| 389 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 390 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 391 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 389 |
> |
term1u1x = 2.00d0*(line1a+line2a)*d(1) |
| 390 |
> |
term1u1y = 2.00d0*(line1a+line2a)*d(2) |
| 391 |
> |
term1u1z = 2.00d0*(line1a+line2a)*d(3) |
| 392 |
|
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 393 |
|
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 394 |
|
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 395 |
< |
|
| 395 |
> |
|
| 396 |
|
term2a = -line3a/opXpdot |
| 397 |
|
term2b = line3b/omXpdot |
| 398 |
|
|
| 413 |
|
dgpdu2z = pref*(term1u2z+term2u2z) |
| 414 |
|
|
| 415 |
|
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
| 416 |
< |
gmu = gp**gb_mu |
| 416 |
> |
gmu = gp**mu |
| 417 |
|
gpi = 1.0d0 / gp |
| 418 |
|
gmum = gmu*gpi |
| 277 |
– |
|
| 278 |
– |
! write(*,*) atom1, atom2, Chi, u1dotu2 |
| 279 |
– |
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 419 |
|
|
| 420 |
+ |
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 421 |
+ |
!!$ |
| 422 |
+ |
!!$ dcE = -(curlyE**3)*Chi*Chi*u1dotu2 |
| 423 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 424 |
< |
|
| 424 |
> |
|
| 425 |
|
dcEdu1x = dcE*ul2(1) |
| 426 |
|
dcEdu1y = dcE*ul2(2) |
| 427 |
|
dcEdu1z = dcE*ul2(3) |
| 429 |
|
dcEdu2y = dcE*ul1(2) |
| 430 |
|
dcEdu2z = dcE*ul1(3) |
| 431 |
|
|
| 432 |
< |
enu = curlyE**gb_nu |
| 432 |
> |
enu = curlyE**nu |
| 433 |
|
enum = enu/curlyE |
| 434 |
|
|
| 435 |
< |
eps = gb_eps*enu*gmu |
| 435 |
> |
eps = epsilon*enu*gmu |
| 436 |
|
|
| 437 |
< |
yick1 = gb_eps*enu*gb_mu*gmum |
| 438 |
< |
yick2 = gb_eps*gmu*gb_nu*enum |
| 437 |
> |
yick1 = epsilon*enu*mu*gmum |
| 438 |
> |
yick2 = epsilon*gmu*nu*enum |
| 439 |
|
|
| 440 |
|
depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
| 441 |
|
depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
| 448 |
|
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 449 |
|
|
| 450 |
|
mess1 = gmu*R137 |
| 451 |
< |
mess2 = R126*gb_mu*gmum |
| 451 |
> |
mess2 = R126*mu*gmum |
| 452 |
|
|
| 453 |
< |
dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
| 454 |
< |
dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
| 455 |
< |
dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
| 453 |
> |
dUdx = 4.0d0*epsilon*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
| 454 |
> |
dUdy = 4.0d0*epsilon*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
| 455 |
> |
dUdz = 4.0d0*epsilon*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
| 456 |
|
|
| 457 |
|
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
| 458 |
|
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
| 470 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
| 471 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
| 472 |
|
|
| 473 |
< |
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
| 474 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
| 475 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
| 473 |
> |
t_Row(1,atom1) = t_Row(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
| 474 |
> |
t_Row(2,atom1) = t_Row(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
| 475 |
> |
t_Row(3,atom1) = t_Row(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
| 476 |
|
|
| 477 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
| 478 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
| 479 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
| 477 |
> |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(3)*dUdu2y + ul2(2)*dUdu2z |
| 478 |
> |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(1)*dUdu2z + ul2(3)*dUdu2x |
| 479 |
> |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(2)*dUdu2x + ul2(1)*dUdu2y |
| 480 |
|
#else |
| 481 |
|
f(1,atom1) = f(1,atom1) + dUdx |
| 482 |
|
f(2,atom1) = f(2,atom1) + dUdy |
| 486 |
|
f(2,atom2) = f(2,atom2) - dUdy |
| 487 |
|
f(3,atom2) = f(3,atom2) - dUdz |
| 488 |
|
|
| 489 |
< |
t(1,atom1) = t(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
| 490 |
< |
t(2,atom1) = t(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
| 491 |
< |
t(3,atom1) = t(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
| 492 |
< |
|
| 493 |
< |
t(1,atom2) = t(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
| 494 |
< |
t(2,atom2) = t(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
| 495 |
< |
t(3,atom2) = t(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
| 489 |
> |
t(1,atom1) = t(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
| 490 |
> |
t(2,atom1) = t(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
| 491 |
> |
t(3,atom1) = t(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
| 492 |
> |
|
| 493 |
> |
t(1,atom2) = t(1,atom2)- ul2(3)*dUdu2y + ul2(2)*dUdu2z |
| 494 |
> |
t(2,atom2) = t(2,atom2)- ul2(1)*dUdu2z + ul2(3)*dUdu2x |
| 495 |
> |
t(3,atom2) = t(3,atom2)- ul2(2)*dUdu2x + ul2(1)*dUdu2y |
| 496 |
|
#endif |
| 497 |
< |
|
| 497 |
> |
|
| 498 |
|
if (do_pot) then |
| 499 |
|
#ifdef IS_MPI |
| 500 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
| 501 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
| 500 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
| 501 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
| 502 |
|
#else |
| 503 |
|
pot = pot + 4.0*eps*R126*sw |
| 504 |
|
#endif |
| 505 |
|
endif |
| 506 |
< |
|
| 506 |
> |
|
| 507 |
|
vpair = vpair + 4.0*eps*R126 |
| 508 |
|
#ifdef IS_MPI |
| 509 |
|
id1 = AtomRowToGlobal(atom1) |
| 524 |
|
return |
| 525 |
|
end subroutine do_gb_pair |
| 526 |
|
|
| 527 |
< |
end module gb_pair |
| 527 |
> |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 528 |
> |
pot, A, f, t, do_pot) |
| 529 |
> |
|
| 530 |
> |
integer, intent(in) :: atom1, atom2 |
| 531 |
> |
integer :: id1, id2 |
| 532 |
> |
real (kind=dp), intent(inout) :: r, r2 |
| 533 |
> |
real (kind=dp), dimension(3), intent(in) :: d |
| 534 |
> |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 535 |
> |
real (kind=dp) :: pot, sw, vpair |
| 536 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 537 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 538 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 539 |
> |
logical, intent(in) :: do_pot |
| 540 |
> |
real (kind = dp), dimension(3) :: ul |
| 541 |
> |
|
| 542 |
> |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_sigma_l |
| 543 |
> |
real(kind=dp) :: spar, sperp, slj, par2, perp2, sc, slj2 |
| 544 |
> |
real(kind=dp) :: s_par2mperp2, s_lj2ppar2 |
| 545 |
> |
real(kind=dp) :: enot, eperp, epar, eab, eabf,moom, mum1 |
| 546 |
> |
real(kind=dp) :: dx, dy, dz, drdx,drdy,drdz, rdotu |
| 547 |
> |
real(kind=dp) :: mess, sab, dsabdct, eprime, deprimedct, depmudct |
| 548 |
> |
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
| 549 |
> |
real(kind=dp) :: depmudux, depmuduy, depmuduz |
| 550 |
> |
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
| 551 |
> |
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
| 552 |
> |
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
| 553 |
> |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ri12, Ri13, R126, R137, prefactor |
| 554 |
> |
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
| 555 |
> |
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
| 556 |
> |
real(kind=dp) :: ljeps, ljsigma, sigmaratio, sigmaratioi |
| 557 |
> |
integer :: ljt1, ljt2, atid1, atid2, gbt1, gbt2 |
| 558 |
> |
logical :: gb_first |
| 559 |
> |
|
| 560 |
> |
#ifdef IS_MPI |
| 561 |
> |
atid1 = atid_Row(atom1) |
| 562 |
> |
atid2 = atid_Col(atom2) |
| 563 |
> |
#else |
| 564 |
> |
atid1 = atid(atom1) |
| 565 |
> |
atid2 = atid(atom2) |
| 566 |
> |
#endif |
| 567 |
> |
|
| 568 |
> |
gbt1 = GBMap%atidToGBtype(atid1) |
| 569 |
> |
gbt2 = GBMap%atidToGBtype(atid2) |
| 570 |
> |
|
| 571 |
> |
if (gbt1 .eq. -1) then |
| 572 |
> |
gb_first = .false. |
| 573 |
> |
if (gbt2 .eq. -1) then |
| 574 |
> |
call handleError("GB", "GBLJ was called without a GB type.") |
| 575 |
> |
endif |
| 576 |
> |
else |
| 577 |
> |
gb_first = .true. |
| 578 |
> |
if (gbt2 .ne. -1) then |
| 579 |
> |
call handleError("GB", "GBLJ was called with two GB types (instead of one).") |
| 580 |
> |
endif |
| 581 |
> |
endif |
| 582 |
> |
|
| 583 |
> |
ri =1/r |
| 584 |
> |
|
| 585 |
> |
dx = d(1) |
| 586 |
> |
dy = d(2) |
| 587 |
> |
dz = d(3) |
| 588 |
> |
|
| 589 |
> |
drdx = dx *ri |
| 590 |
> |
drdy = dy *ri |
| 591 |
> |
drdz = dz *ri |
| 592 |
> |
|
| 593 |
> |
if(gb_first)then |
| 594 |
> |
#ifdef IS_MPI |
| 595 |
> |
ul(1) = A_Row(3,atom1) |
| 596 |
> |
ul(2) = A_Row(6,atom1) |
| 597 |
> |
ul(3) = A_Row(9,atom1) |
| 598 |
> |
#else |
| 599 |
> |
ul(1) = A(3,atom1) |
| 600 |
> |
ul(2) = A(6,atom1) |
| 601 |
> |
ul(3) = A(9,atom1) |
| 602 |
> |
#endif |
| 603 |
> |
gb_sigma = GBMap%GBtypes(gbt1)%sigma |
| 604 |
> |
gb_eps = GBMap%GBtypes(gbt1)%eps |
| 605 |
> |
gb_eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
| 606 |
> |
gb_mu = GBMap%GBtypes(gbt1)%mu |
| 607 |
> |
gb_sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
| 608 |
|
|
| 609 |
+ |
ljsigma = getSigma(atid2) |
| 610 |
+ |
ljeps = getEpsilon(atid2) |
| 611 |
+ |
else |
| 612 |
+ |
#ifdef IS_MPI |
| 613 |
+ |
ul(1) = A_Col(3,atom2) |
| 614 |
+ |
ul(2) = A_Col(6,atom2) |
| 615 |
+ |
ul(3) = A_Col(9,atom2) |
| 616 |
+ |
#else |
| 617 |
+ |
ul(1) = A(3,atom2) |
| 618 |
+ |
ul(2) = A(6,atom2) |
| 619 |
+ |
ul(3) = A(9,atom2) |
| 620 |
+ |
#endif |
| 621 |
+ |
gb_sigma = GBMap%GBtypes(gbt2)%sigma |
| 622 |
+ |
gb_eps = GBMap%GBtypes(gbt2)%eps |
| 623 |
+ |
gb_eps_ratio = GBMap%GBtypes(gbt2)%eps_ratio |
| 624 |
+ |
gb_mu = GBMap%GBtypes(gbt2)%mu |
| 625 |
+ |
gb_sigma_l = GBMap%GBtypes(gbt2)%sigma_l |
| 626 |
|
|
| 627 |
< |
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 628 |
< |
use definitions, ONLY : dp |
| 629 |
< |
use gb_pair, ONLY : module_set_gb_pair_params => set_gb_pair_params |
| 630 |
< |
real( kind = dp ), intent(inout) :: sigma, l2b_ratio, eps, eps_ratio |
| 631 |
< |
real( kind = dp ), intent(inout) :: mu, nu |
| 632 |
< |
call module_set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 633 |
< |
end subroutine set_gb_pair_params |
| 627 |
> |
ljsigma = getSigma(atid1) |
| 628 |
> |
ljeps = getEpsilon(atid1) |
| 629 |
> |
endif |
| 630 |
> |
|
| 631 |
> |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
| 632 |
> |
|
| 633 |
> |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
| 634 |
> |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
| 635 |
> |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
| 636 |
> |
|
| 637 |
> |
moom = 1.0d0 / gb_mu |
| 638 |
> |
mum1 = gb_mu-1 |
| 639 |
> |
|
| 640 |
> |
sperp = gb_sigma |
| 641 |
> |
spar = gb_sigma_l |
| 642 |
> |
slj = ljsigma |
| 643 |
> |
slj2 = slj*slj |
| 644 |
> |
|
| 645 |
> |
chioalpha2 =1-((sperp+slj)*(sperp+slj))/((spar+slj)*(spar+slj)) |
| 646 |
> |
sc = (sperp+slj)/2.0d0 |
| 647 |
> |
|
| 648 |
> |
par2 = spar*spar |
| 649 |
> |
perp2 = sperp*sperp |
| 650 |
> |
s_par2mperp2 = par2 - perp2 |
| 651 |
> |
s_lj2ppar2 = slj2 + par2 |
| 652 |
> |
|
| 653 |
> |
!! check these ! left from old code |
| 654 |
> |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
| 655 |
> |
|
| 656 |
> |
eperp = dsqrt(gb_eps*ljeps) |
| 657 |
> |
epar = eperp*gb_eps_ratio |
| 658 |
> |
enot = dsqrt(ljeps*eperp) |
| 659 |
> |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
| 660 |
> |
|
| 661 |
> |
!! mess matches cleaver (eq 20) |
| 662 |
> |
|
| 663 |
> |
mess = 1-rdotu*rdotu*chioalpha2 |
| 664 |
> |
sab = 1.0d0/dsqrt(mess) |
| 665 |
> |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
| 666 |
> |
|
| 667 |
> |
eab = 1-chipoalphap2*rdotu*rdotu |
| 668 |
> |
eabf = enot*eab**gb_mu |
| 669 |
> |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
| 670 |
> |
|
| 671 |
> |
BigR = (r - sab*sc + sc)/sc |
| 672 |
> |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
| 673 |
> |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
| 674 |
> |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
| 675 |
> |
dBigRdux = (-dsabdct*drdx)/sc |
| 676 |
> |
dBigRduy = (-dsabdct*drdy)/sc |
| 677 |
> |
dBigRduz = (-dsabdct*drdz)/sc |
| 678 |
> |
|
| 679 |
> |
depmudx = depmudct*drdotudx |
| 680 |
> |
depmudy = depmudct*drdotudy |
| 681 |
> |
depmudz = depmudct*drdotudz |
| 682 |
> |
depmudux = depmudct*drdx |
| 683 |
> |
depmuduy = depmudct*drdy |
| 684 |
> |
depmuduz = depmudct*drdz |
| 685 |
> |
|
| 686 |
> |
Ri = 1.0d0/BigR |
| 687 |
> |
Ri3 = Ri*Ri*Ri |
| 688 |
> |
Ri6 = Ri3*Ri3 |
| 689 |
> |
Ri7 = Ri6*Ri |
| 690 |
> |
Ri12 = Ri6*Ri6 |
| 691 |
> |
Ri13 = Ri6*Ri7 |
| 692 |
> |
R126 = Ri12 - Ri6 |
| 693 |
> |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 694 |
> |
|
| 695 |
> |
prefactor = 4.0d0 |
| 696 |
> |
|
| 697 |
> |
dUdx = prefactor*(eabf*R137*dBigRdx + R126*depmudx) |
| 698 |
> |
dUdy = prefactor*(eabf*R137*dBigRdy + R126*depmudy) |
| 699 |
> |
dUdz = prefactor*(eabf*R137*dBigRdz + R126*depmudz) |
| 700 |
> |
write(*,*) 'p', prefactor, eabf, r137,dbigrdux, depmudux, r126 |
| 701 |
> |
dUdux = prefactor*(eabf*R137*dBigRdux + R126*depmudux) |
| 702 |
> |
dUduy = prefactor*(eabf*R137*dBigRduy + R126*depmuduy) |
| 703 |
> |
dUduz = prefactor*(eabf*R137*dBigRduz + R126*depmuduz) |
| 704 |
> |
|
| 705 |
> |
#ifdef IS_MPI |
| 706 |
> |
f_Row(1,atom1) = f_Row(1,atom1) - dUdx |
| 707 |
> |
f_Row(2,atom1) = f_Row(2,atom1) - dUdy |
| 708 |
> |
f_Row(3,atom1) = f_Row(3,atom1) - dUdz |
| 709 |
> |
|
| 710 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + dUdx |
| 711 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + dUdy |
| 712 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + dUdz |
| 713 |
> |
|
| 714 |
> |
if (gb_first) then |
| 715 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
| 716 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
| 717 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
| 718 |
> |
else |
| 719 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
| 720 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
| 721 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
| 722 |
> |
endif |
| 723 |
> |
#else |
| 724 |
> |
f(1,atom1) = f(1,atom1) + dUdx |
| 725 |
> |
f(2,atom1) = f(2,atom1) + dUdy |
| 726 |
> |
f(3,atom1) = f(3,atom1) + dUdz |
| 727 |
> |
|
| 728 |
> |
f(1,atom2) = f(1,atom2) - dUdx |
| 729 |
> |
f(2,atom2) = f(2,atom2) - dUdy |
| 730 |
> |
f(3,atom2) = f(3,atom2) - dUdz |
| 731 |
> |
|
| 732 |
> |
! torques are cross products: |
| 733 |
> |
|
| 734 |
> |
write(*,*) 'dU', dUdux, duduy, duduz |
| 735 |
> |
|
| 736 |
> |
if (gb_first) then |
| 737 |
> |
t(1,atom1) = t(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
| 738 |
> |
t(2,atom1) = t(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
| 739 |
> |
t(3,atom1) = t(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
| 740 |
> |
write(*,*) t(1,atom1), t(2,atom1), t(3,atom1) |
| 741 |
> |
else |
| 742 |
> |
t(1,atom2) = t(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
| 743 |
> |
t(2,atom2) = t(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
| 744 |
> |
t(3,atom2) = t(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
| 745 |
> |
|
| 746 |
> |
write(*,*) t(1,atom2), t(2,atom2), t(3,atom2) |
| 747 |
> |
endif |
| 748 |
> |
|
| 749 |
> |
#endif |
| 750 |
> |
|
| 751 |
> |
if (do_pot) then |
| 752 |
> |
#ifdef IS_MPI |
| 753 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
| 754 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
| 755 |
> |
#else |
| 756 |
> |
pot = pot + prefactor*eabf*R126*sw |
| 757 |
> |
#endif |
| 758 |
> |
endif |
| 759 |
> |
|
| 760 |
> |
vpair = vpair + 4.0*epmu*R126 |
| 761 |
> |
#ifdef IS_MPI |
| 762 |
> |
id1 = AtomRowToGlobal(atom1) |
| 763 |
> |
id2 = AtomColToGlobal(atom2) |
| 764 |
> |
#else |
| 765 |
> |
id1 = atom1 |
| 766 |
> |
id2 = atom2 |
| 767 |
> |
#endif |
| 768 |
> |
|
| 769 |
> |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
| 770 |
> |
|
| 771 |
> |
Fpair(1) = Fpair(1) + Dudx |
| 772 |
> |
Fpair(2) = Fpair(2) + Dudy |
| 773 |
> |
Fpair(3) = Fpair(3) + Dudz |
| 774 |
> |
|
| 775 |
> |
Endif |
| 776 |
> |
|
| 777 |
> |
return |
| 778 |
> |
|
| 779 |
> |
end subroutine do_gb_lj_pair |
| 780 |
> |
|
| 781 |
> |
subroutine destroyGBTypes() |
| 782 |
> |
|
| 783 |
> |
GBMap%nGBtypes = 0 |
| 784 |
> |
GBMap%currentGBtype = 0 |
| 785 |
> |
|
| 786 |
> |
if (associated(GBMap%GBtypes)) then |
| 787 |
> |
deallocate(GBMap%GBtypes) |
| 788 |
> |
GBMap%GBtypes => null() |
| 789 |
> |
end if |
| 790 |
> |
|
| 791 |
> |
if (associated(GBMap%atidToGBtype)) then |
| 792 |
> |
deallocate(GBMap%atidToGBtype) |
| 793 |
> |
GBMap%atidToGBtype => null() |
| 794 |
> |
end if |
| 795 |
> |
|
| 796 |
> |
end subroutine destroyGBTypes |
| 797 |
> |
|
| 798 |
> |
end module gayberne |
| 799 |
> |
|
