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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: calc_LJ_FF.F90,v 1.12 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.19 2004-05-11 21:31:14 gezelter Exp $, $Date: 2004-05-11 21:31:14 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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module lj |
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use definitions |
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use atype_module |
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use switcheroo |
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use vector_class |
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use simulation |
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#ifdef IS_MPI |
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integer, save :: LJ_Mixing_Policy |
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real(kind=DP), save :: LJ_rcut |
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logical, save :: havePolicy = .false., haveCut = .false. |
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logical, save :: havePolicy = .false. |
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logical, save :: haveCut = .false. |
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logical, save :: LJ_do_shift = .false. |
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!! Logical has lj force field module been initialized? |
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!! |
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real ( kind = dp ) :: tp6 |
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real ( kind = dp ) :: tp12 |
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real ( kind = dp ) :: delta = 0.0_dp |
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end type lj_mixed_params |
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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integer, intent(out) :: status |
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integer :: myStatus |
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if (mix_Policy == 1) then |
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LJ_Mixing_Policy = 1 |
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if (mix_Policy == LB_MIXING_RULE) then |
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LJ_Mixing_Policy = LB_MIXING_RULE |
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else |
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if (mix_Policy == 2) then |
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LJ_Mixing_Policy = 2 |
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if (mix_Policy == EXPLICIT_MIXING_RULE) then |
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LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
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else |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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end subroutine init_LJ_FF |
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subroutine setCutoffLJ(rcut, status) |
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subroutine setCutoffLJ(rcut, do_shift, status) |
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logical, intent(in):: do_shift |
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integer :: status, myStatus |
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real(kind=dp) :: rcut |
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#define __FORTRAN90 |
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#include "fSwitchingFunction.h" |
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status = 0 |
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LJ_rcut = rcut |
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LJ_do_shift = do_shift |
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call set_switch(LJ_SWITCH, rcut, rcut) |
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haveCut = .true. |
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if (havePolicy) then |
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rcut6 = LJ_rcut**6 |
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! This loops through all atypes, even those that don't support LJ forces. |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
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end subroutine createMixingList |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, f, & |
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do_pot, do_stress) |
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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: rij, r2 |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3,getNlocal()) :: f |
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real( kind = dp ) :: pot, sw, vpair |
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real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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logical, intent(in) :: do_pot, do_stress |
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real( kind = dp ) :: delta |
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integer :: id1, id2 |
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if (rij.lt.LJ_rcut) then |
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! Look up the correct parameters in the mixing matrix |
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! Look up the correct parameters in the mixing matrix |
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#ifdef IS_MPI |
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sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
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epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
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delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
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sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
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epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
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delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
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#else |
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sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
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epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
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delta = ljMixed(atid(atom1),atid(atom2))%delta |
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sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
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epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
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delta = ljMixed(atid(atom1),atid(atom2))%delta |
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#endif |
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r6 = r2 * r2 * r2 |
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t6 = sigma6/ r6 |
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t12 = t6 * t6 |
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pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
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if (LJ_do_shift) then |
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pot_temp = pot_temp + delta |
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endif |
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vpair = vpair + pot_temp |
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r6 = r2 * r2 * r2 |
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dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
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t6 = sigma6/ r6 |
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t12 = t6 * t6 |
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pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
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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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dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / 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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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(atom1) = pot_Row(atom1) + pot_temp*0.5 |
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pot_Col(atom2) = pot_Col(atom2) + 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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< |
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if (do_pot) then |
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pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
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pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
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endif |
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|
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f_Row(1,atom1) = f_Row(1,atom1) + fx |
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f_Row(2,atom1) = f_Row(2,atom1) + fy |
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f_Row(3,atom1) = f_Row(3,atom1) + fz |
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|
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f_Col(1,atom2) = f_Col(1,atom2) - fx |
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f_Col(2,atom2) = f_Col(2,atom2) - fy |
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f_Col(3,atom2) = f_Col(3,atom2) - fz |
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#else |
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if (do_pot) pot = pot + pot_temp |
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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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f(1,atom1) = f(1,atom1) + fx |
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f(2,atom1) = f(2,atom1) + fy |
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f(3,atom1) = f(3,atom1) + fz |
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|
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f(1,atom2) = f(1,atom2) - fx |
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f(2,atom2) = f(2,atom2) - fy |
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f(3,atom2) = f(3,atom2) - fz |
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#endif |
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if (do_stress) then |
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if (do_stress) then |
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|
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#ifdef IS_MPI |
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< |
id1 = tagRow(atom1) |
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< |
id2 = tagColumn(atom2) |
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> |
id1 = tagRow(atom1) |
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> |
id2 = tagColumn(atom2) |
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#else |
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< |
id1 = atom1 |
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id2 = atom2 |
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> |
id1 = atom1 |
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> |
id2 = atom2 |
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#endif |
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– |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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– |
|
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! because the d vector is the rj - ri vector, and |
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– |
! because fx, fy, fz are the force on atom i, we need a |
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! negative sign here: |
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– |
|
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tau_Temp(1) = tau_Temp(1) - d(1) * fx |
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– |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
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tau_Temp(3) = tau_Temp(3) - d(1) * fz |
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– |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
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– |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
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– |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
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– |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
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– |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
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– |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
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– |
|
| 294 |
– |
virial_Temp = virial_Temp + & |
| 295 |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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– |
|
| 297 |
– |
endif |
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– |
endif |
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|
| 288 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 289 |
+ |
|
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+ |
! because the d vector is the rj - ri vector, and |
| 291 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
| 292 |
+ |
! negative sign here: |
| 293 |
+ |
|
| 294 |
+ |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 295 |
+ |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
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+ |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
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+ |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 298 |
+ |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 299 |
+ |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 300 |
+ |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 301 |
+ |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 302 |
+ |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 303 |
+ |
|
| 304 |
+ |
virial_Temp = virial_Temp + & |
| 305 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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+ |
|
| 307 |
+ |
endif |
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endif |
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+ |
|
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return |
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< |
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> |
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end subroutine do_lj_pair |
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> |
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> |
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!! Calculates the mixing for sigma or epslon |
| 316 |
< |
|
| 316 |
> |
|
| 317 |
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function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 318 |
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character(len=*) :: thisParam |
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real(kind = dp) :: param1 |
