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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 gb_pair |
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use force_globals |
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use definitions |
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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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|
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logical, save :: gb_pair_initialized = .false. |
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real(kind=dp), save :: gb_sigma |
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public :: check_gb_pair_FF |
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public :: set_gb_pair_params |
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public :: do_gb_pair |
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public :: getGayBerneCut |
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contains |
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return |
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end subroutine set_gb_pair_params |
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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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function getGayBerneCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID !! nah... we don't need to use this... |
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real(kind=dp) :: cutValue |
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cutValue = gb_l2b_ratio*gb_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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integer, intent(in) :: atom1, atom2 |
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integer :: id1, id2 |
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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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r4 = r2*r2 |
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#ifdef IS_MPI |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,atom1) |
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ul2(1) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
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ul2(3) = u_l_Col(3,atom2) |
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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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|
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ul2(1) = A_Col(3,atom2) |
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ul2(2) = A_Col(6,atom2) |
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ul2(3) = A_Col(9,atom2) |
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#else |
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ul1(1) = u_l(1,atom1) |
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ul1(2) = u_l(2,atom1) |
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ul1(3) = u_l(3,atom1) |
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ul1(1) = A(3,atom1) |
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ul1(2) = A(6,atom1) |
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ul1(3) = A(9,atom1) |
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ul2(1) = u_l(1,atom2) |
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ul2(2) = u_l(2,atom2) |
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ul2(3) = u_l(3,atom2) |
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ul2(1) = A(3,atom2) |
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ul2(2) = A(6,atom2) |
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ul2(3) = A(9,atom2) |
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#endif |
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dru1dx = ul1(1) |
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dgdy = term1y + line3y |
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dgdz = term1z + line3z |
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term1u1x = 2.0d0*(line1a+line2a)*d(1) |
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term1u1y = 2.0d0*(line1a+line2a)*d(2) |
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term1u1z = 2.0d0*(line1a+line2a)*d(3) |
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term1u2x = 2.0d0*(line1a-line2a)*d(1) |
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term1u2y = 2.0d0*(line1a-line2a)*d(2) |
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term1u2z = 2.0d0*(line1a-line2a)*d(3) |
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term1u1x = (line1a+line2a)*dru1dx |
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term1u1y = (line1a+line2a)*dru1dy |
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term1u1z = (line1a+line2a)*dru1dz |
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term1u2x = (line1a-line2a)*dru2dx |
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term1u2y = (line1a-line2a)*dru2dy |
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term1u2z = (line1a-line2a)*dru2dz |
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|
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term2a = -line3a/opXdot |
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term2b = line3b/omXdot |
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dBigRdx = drdx/gb_sigma + dgdx*gfact |
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dBigRdy = drdy/gb_sigma + dgdy*gfact |
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dBigRdz = drdz/gb_sigma + dgdz*gfact |
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dBigRdu1x = dgdu1x*gfact |
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dBigRdu1y = dgdu1y*gfact |
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dBigRdu1z = dgdu1z*gfact |
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dBigRdu2x = dgdu2x*gfact |
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dBigRdu2y = dgdu2y*gfact |
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dBigRdu2z = dgdu2z*gfact |
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|
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! Now, we must do it again for g(ChiPrime) and dgpdx |
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line1a = dotsum/opXpdot |
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dgpdy = term1y + line3y |
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dgpdz = term1z + line3z |
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term1u1x = 2.0d0*(line1a+line2a)*d(1) |
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term1u1y = 2.0d0*(line1a+line2a)*d(2) |
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term1u1z = 2.0d0*(line1a+line2a)*d(3) |
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term1u2x = 2.0d0*(line1a-line2a)*d(1) |
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term1u2y = 2.0d0*(line1a-line2a)*d(2) |
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term1u2z = 2.0d0*(line1a-line2a)*d(3) |
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term1u1x = (line1a+line2a)*dru1dx |
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term1u1y = (line1a+line2a)*dru1dy |
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term1u1z = (line1a+line2a)*dru1dz |
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term1u2x = (line1a-line2a)*dru2dx |
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term1u2y = (line1a-line2a)*dru2dy |
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term1u2z = (line1a-line2a)*dru2dz |
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term2a = -line3a/opXpdot |
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term2b = line3b/omXpdot |
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gmu = gp**gb_mu |
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gpi = 1.0d0 / gp |
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gmum = gmu*gpi |
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! write(*,*) atom1, atom2, Chi, u1dotu2 |
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curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
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dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
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pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
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pot_row(GAYBERNE_POT,atom1) = pot_row(GAYBERNE_POT,atom1) + 2.0d0*eps*R126*sw |
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pot_col(GAYBERNE_POT,atom2) = pot_col(GAYBERNE_POT,atom2) + 2.0d0*eps*R126*sw |
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#else |
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pot = pot + 4.0*eps*R126*sw |
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#endif |
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end subroutine do_gb_pair |
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end module gb_pair |
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subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
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use definitions, ONLY : dp |
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use gb_pair, ONLY : module_set_gb_pair_params => set_gb_pair_params |
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real( kind = dp ), intent(inout) :: sigma, l2b_ratio, eps, eps_ratio |
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real( kind = dp ), intent(inout) :: mu, nu |
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call module_set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
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end subroutine set_gb_pair_params |
