| 1 |
+ |
!! |
| 2 |
+ |
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
+ |
!! |
| 4 |
+ |
!! The University of Notre Dame grants you ("Licensee") a |
| 5 |
+ |
!! non-exclusive, royalty free, license to use, modify and |
| 6 |
+ |
!! redistribute this software in source and binary code form, provided |
| 7 |
+ |
!! that the following conditions are met: |
| 8 |
+ |
!! |
| 9 |
+ |
!! 1. Acknowledgement of the program authors must be made in any |
| 10 |
+ |
!! publication of scientific results based in part on use of the |
| 11 |
+ |
!! program. An acceptable form of acknowledgement is citation of |
| 12 |
+ |
!! the article in which the program was described (Matthew |
| 13 |
+ |
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
+ |
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
+ |
!! Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
+ |
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
+ |
!! |
| 18 |
+ |
!! 2. Redistributions of source code must retain the above copyright |
| 19 |
+ |
!! notice, this list of conditions and the following disclaimer. |
| 20 |
+ |
!! |
| 21 |
+ |
!! 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
+ |
!! notice, this list of conditions and the following disclaimer in the |
| 23 |
+ |
!! documentation and/or other materials provided with the |
| 24 |
+ |
!! distribution. |
| 25 |
+ |
!! |
| 26 |
+ |
!! This software is provided "AS IS," without a warranty of any |
| 27 |
+ |
!! kind. All express or implied conditions, representations and |
| 28 |
+ |
!! warranties, including any implied warranty of merchantability, |
| 29 |
+ |
!! fitness for a particular purpose or non-infringement, are hereby |
| 30 |
+ |
!! excluded. The University of Notre Dame and its licensors shall not |
| 31 |
+ |
!! be liable for any damages suffered by licensee as a result of |
| 32 |
+ |
!! using, modifying or distributing the software or its |
| 33 |
+ |
!! derivatives. In no event will the University of Notre Dame or its |
| 34 |
+ |
!! licensors be liable for any lost revenue, profit or data, or for |
| 35 |
+ |
!! direct, indirect, special, consequential, incidental or punitive |
| 36 |
+ |
!! damages, however caused and regardless of the theory of liability, |
| 37 |
+ |
!! arising out of the use of or inability to use software, even if the |
| 38 |
+ |
!! University of Notre Dame has been advised of the possibility of |
| 39 |
+ |
!! such damages. |
| 40 |
+ |
!! |
| 41 |
+ |
|
| 42 |
+ |
|
| 43 |
|
!! Calculates Long Range forces Lennard-Jones interactions. |
| 2 |
– |
!! Corresponds to the force field defined in lj_FF.cpp |
| 44 |
|
!! @author Charles F. Vardeman II |
| 45 |
|
!! @author Matthew Meineke |
| 46 |
< |
!! @version $Id: LJ.F90,v 1.1 2004-10-20 04:02:48 gezelter Exp $, $Date: 2004-10-20 04:02:48 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
| 46 |
> |
!! @version $Id: LJ.F90,v 1.25 2006-05-17 15:37:14 gezelter Exp $, $Date: 2006-05-17 15:37:14 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ |
| 47 |
|
|
| 48 |
+ |
|
| 49 |
|
module lj |
| 50 |
|
use definitions |
| 51 |
|
use atype_module |
| 10 |
– |
use switcheroo |
| 52 |
|
use vector_class |
| 53 |
|
use simulation |
| 54 |
+ |
use status |
| 55 |
+ |
use fForceOptions |
| 56 |
|
#ifdef IS_MPI |
| 57 |
|
use mpiSimulation |
| 58 |
|
#endif |
| 60 |
|
|
| 61 |
|
implicit none |
| 62 |
|
PRIVATE |
| 20 |
– |
|
| 63 |
|
#define __FORTRAN90 |
| 64 |
< |
#include "UseTheForce/fForceField.h" |
| 64 |
> |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 65 |
|
|
| 66 |
< |
integer, save :: LJ_Mixing_Policy |
| 67 |
< |
real(kind=DP), save :: LJ_rcut |
| 68 |
< |
logical, save :: havePolicy = .false. |
| 69 |
< |
logical, save :: haveCut = .false. |
| 70 |
< |
logical, save :: LJ_do_shift = .false. |
| 71 |
< |
|
| 72 |
< |
!! Logical has lj force field module been initialized? |
| 73 |
< |
|
| 74 |
< |
logical, save :: LJ_FF_initialized = .false. |
| 75 |
< |
|
| 76 |
< |
!! Public methods and data |
| 77 |
< |
public :: init_LJ_FF |
| 78 |
< |
public :: setCutoffLJ |
| 66 |
> |
logical, save :: useGeometricDistanceMixing = .false. |
| 67 |
> |
logical, save :: haveMixingMap = .false. |
| 68 |
> |
|
| 69 |
> |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 70 |
> |
logical, save :: defaultShift = .false. |
| 71 |
> |
logical, save :: haveDefaultCutoff = .false. |
| 72 |
> |
|
| 73 |
> |
type, private :: LJtype |
| 74 |
> |
integer :: atid |
| 75 |
> |
real(kind=dp) :: sigma |
| 76 |
> |
real(kind=dp) :: epsilon |
| 77 |
> |
logical :: isSoftCore = .false. |
| 78 |
> |
end type LJtype |
| 79 |
> |
|
| 80 |
> |
type, private :: LJList |
| 81 |
> |
integer :: Nljtypes = 0 |
| 82 |
> |
integer :: currentLJtype = 0 |
| 83 |
> |
type(LJtype), pointer :: LJtypes(:) => null() |
| 84 |
> |
integer, pointer :: atidToLJtype(:) => null() |
| 85 |
> |
end type LJList |
| 86 |
> |
|
| 87 |
> |
type(LJList), save :: LJMap |
| 88 |
> |
|
| 89 |
> |
type :: MixParameters |
| 90 |
> |
real(kind=DP) :: sigma |
| 91 |
> |
real(kind=DP) :: epsilon |
| 92 |
> |
real(kind=dp) :: sigmai |
| 93 |
> |
real(kind=dp) :: rCut |
| 94 |
> |
logical :: rCutWasSet = .false. |
| 95 |
> |
logical :: shiftedPot |
| 96 |
> |
logical :: isSoftCore = .false. |
| 97 |
> |
end type MixParameters |
| 98 |
> |
|
| 99 |
> |
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
| 100 |
> |
|
| 101 |
> |
public :: newLJtype |
| 102 |
> |
public :: setLJDefaultCutoff |
| 103 |
> |
public :: getSigma |
| 104 |
> |
public :: getEpsilon |
| 105 |
|
public :: do_lj_pair |
| 106 |
< |
|
| 107 |
< |
type :: lj_mixed_params |
| 40 |
< |
!! Lennard-Jones epsilon |
| 41 |
< |
real ( kind = dp ) :: epsilon = 0.0_dp |
| 42 |
< |
!! Lennard-Jones Sigma |
| 43 |
< |
real ( kind = dp ) :: sigma = 0.0_dp |
| 44 |
< |
!! Lennard-Jones Sigma to sixth |
| 45 |
< |
real ( kind = dp ) :: sigma6 = 0.0_dp |
| 46 |
< |
!! |
| 47 |
< |
real ( kind = dp ) :: tp6 |
| 48 |
< |
real ( kind = dp ) :: tp12 |
| 49 |
< |
real ( kind = dp ) :: delta = 0.0_dp |
| 50 |
< |
end type lj_mixed_params |
| 51 |
< |
|
| 52 |
< |
type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
| 53 |
< |
|
| 106 |
> |
public :: destroyLJtypes |
| 107 |
> |
|
| 108 |
|
contains |
| 109 |
|
|
| 110 |
< |
subroutine init_LJ_FF(mix_Policy, status) |
| 111 |
< |
integer, intent(in) :: mix_Policy |
| 112 |
< |
integer, intent(out) :: status |
| 113 |
< |
integer :: myStatus |
| 114 |
< |
|
| 115 |
< |
if (mix_Policy == LB_MIXING_RULE) then |
| 116 |
< |
LJ_Mixing_Policy = LB_MIXING_RULE |
| 110 |
> |
subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status) |
| 111 |
> |
integer,intent(in) :: c_ident |
| 112 |
> |
real(kind=dp),intent(in) :: sigma |
| 113 |
> |
real(kind=dp),intent(in) :: epsilon |
| 114 |
> |
integer, intent(in) :: isSoftCore |
| 115 |
> |
integer,intent(out) :: status |
| 116 |
> |
integer :: nLJTypes, ntypes, myATID |
| 117 |
> |
integer, pointer :: MatchList(:) => null() |
| 118 |
> |
integer :: current |
| 119 |
> |
|
| 120 |
> |
status = 0 |
| 121 |
> |
! check to see if this is the first time into this routine... |
| 122 |
> |
if (.not.associated(LJMap%LJtypes)) then |
| 123 |
> |
|
| 124 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 125 |
> |
nLJTypes, MatchList) |
| 126 |
> |
|
| 127 |
> |
LJMap%nLJtypes = nLJTypes |
| 128 |
> |
|
| 129 |
> |
allocate(LJMap%LJtypes(nLJTypes)) |
| 130 |
> |
|
| 131 |
> |
ntypes = getSize(atypes) |
| 132 |
> |
|
| 133 |
> |
allocate(LJMap%atidToLJtype(ntypes)) |
| 134 |
> |
end if |
| 135 |
> |
|
| 136 |
> |
LJMap%currentLJtype = LJMap%currentLJtype + 1 |
| 137 |
> |
current = LJMap%currentLJtype |
| 138 |
> |
|
| 139 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 140 |
> |
LJMap%atidToLJtype(myATID) = current |
| 141 |
> |
LJMap%LJtypes(current)%atid = myATID |
| 142 |
> |
LJMap%LJtypes(current)%sigma = sigma |
| 143 |
> |
LJMap%LJtypes(current)%epsilon = epsilon |
| 144 |
> |
if (isSoftCore .eq. 1) then |
| 145 |
> |
LJMap%LJtypes(current)%isSoftCore = .true. |
| 146 |
|
else |
| 147 |
< |
if (mix_Policy == EXPLICIT_MIXING_RULE) then |
| 65 |
< |
LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
| 66 |
< |
else |
| 67 |
< |
write(*,*) 'Unknown Mixing Policy!' |
| 68 |
< |
status = -1 |
| 69 |
< |
return |
| 70 |
< |
endif |
| 147 |
> |
LJMap%LJtypes(current)%isSoftCore = .false. |
| 148 |
|
endif |
| 149 |
+ |
end subroutine newLJtype |
| 150 |
|
|
| 151 |
< |
havePolicy = .true. |
| 151 |
> |
subroutine setLJDefaultCutoff(thisRcut, shiftedPot) |
| 152 |
> |
real(kind=dp), intent(in) :: thisRcut |
| 153 |
> |
logical, intent(in) :: shiftedPot |
| 154 |
> |
defaultCutoff = thisRcut |
| 155 |
> |
defaultShift = shiftedPot |
| 156 |
> |
haveDefaultCutoff = .true. |
| 157 |
> |
!we only want to build LJ Mixing map if LJ is being used. |
| 158 |
> |
if(LJMap%nLJTypes /= 0) then |
| 159 |
> |
call createMixingMap() |
| 160 |
> |
end if |
| 161 |
|
|
| 162 |
< |
if (haveCut) then |
| 163 |
< |
status = 0 |
| 164 |
< |
call createMixingList(myStatus) |
| 165 |
< |
if (myStatus /= 0) then |
| 166 |
< |
status = -1 |
| 167 |
< |
return |
| 168 |
< |
end if |
| 169 |
< |
|
| 170 |
< |
LJ_FF_initialized = .true. |
| 162 |
> |
end subroutine setLJDefaultCutoff |
| 163 |
> |
|
| 164 |
> |
function getSigma(atid) result (s) |
| 165 |
> |
integer, intent(in) :: atid |
| 166 |
> |
integer :: ljt1 |
| 167 |
> |
real(kind=dp) :: s |
| 168 |
> |
|
| 169 |
> |
if (LJMap%currentLJtype == 0) then |
| 170 |
> |
call handleError("LJ", "No members in LJMap") |
| 171 |
> |
return |
| 172 |
|
end if |
| 85 |
– |
|
| 86 |
– |
end subroutine init_LJ_FF |
| 87 |
– |
|
| 88 |
– |
subroutine setCutoffLJ(rcut, do_shift, status) |
| 89 |
– |
logical, intent(in):: do_shift |
| 90 |
– |
integer :: status, myStatus |
| 91 |
– |
real(kind=dp) :: rcut |
| 173 |
|
|
| 174 |
< |
#define __FORTRAN90 |
| 175 |
< |
#include "UseTheForce/fSwitchingFunction.h" |
| 174 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
| 175 |
> |
s = LJMap%LJtypes(ljt1)%sigma |
| 176 |
|
|
| 177 |
< |
status = 0 |
| 177 |
> |
end function getSigma |
| 178 |
|
|
| 179 |
< |
LJ_rcut = rcut |
| 180 |
< |
LJ_do_shift = do_shift |
| 181 |
< |
call set_switch(LJ_SWITCH, rcut, rcut) |
| 182 |
< |
haveCut = .true. |
| 179 |
> |
function getEpsilon(atid) result (e) |
| 180 |
> |
integer, intent(in) :: atid |
| 181 |
> |
integer :: ljt1 |
| 182 |
> |
real(kind=dp) :: e |
| 183 |
|
|
| 184 |
< |
if (havePolicy) then |
| 185 |
< |
status = 0 |
| 105 |
< |
call createMixingList(myStatus) |
| 106 |
< |
if (myStatus /= 0) then |
| 107 |
< |
status = -1 |
| 108 |
< |
return |
| 109 |
< |
end if |
| 110 |
< |
|
| 111 |
< |
LJ_FF_initialized = .true. |
| 112 |
< |
end if |
| 113 |
< |
|
| 114 |
< |
return |
| 115 |
< |
end subroutine setCutoffLJ |
| 116 |
< |
|
| 117 |
< |
subroutine createMixingList(status) |
| 118 |
< |
integer :: nAtypes |
| 119 |
< |
integer :: status |
| 120 |
< |
integer :: i |
| 121 |
< |
integer :: j |
| 122 |
< |
real ( kind = dp ) :: mySigma_i,mySigma_j |
| 123 |
< |
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
| 124 |
< |
real ( kind = dp ) :: rcut6 |
| 125 |
< |
logical :: I_isLJ, J_isLJ |
| 126 |
< |
status = 0 |
| 127 |
< |
|
| 128 |
< |
nAtypes = getSize(atypes) |
| 129 |
< |
if (nAtypes == 0) then |
| 130 |
< |
status = -1 |
| 184 |
> |
if (LJMap%currentLJtype == 0) then |
| 185 |
> |
call handleError("LJ", "No members in LJMap") |
| 186 |
|
return |
| 187 |
|
end if |
| 133 |
– |
|
| 134 |
– |
if (.not. associated(ljMixed)) then |
| 135 |
– |
allocate(ljMixed(nAtypes, nAtypes)) |
| 136 |
– |
endif |
| 188 |
|
|
| 189 |
< |
rcut6 = LJ_rcut**6 |
| 189 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
| 190 |
> |
e = LJMap%LJtypes(ljt1)%epsilon |
| 191 |
|
|
| 192 |
< |
! This loops through all atypes, even those that don't support LJ forces. |
| 141 |
< |
do i = 1, nAtypes |
| 192 |
> |
end function getEpsilon |
| 193 |
|
|
| 194 |
< |
call getElementProperty(atypes, i, "is_LJ", I_isLJ) |
| 194 |
> |
subroutine createMixingMap() |
| 195 |
> |
integer :: nLJtypes, i, j |
| 196 |
> |
real ( kind = dp ) :: s1, s2, e1, e2 |
| 197 |
> |
real ( kind = dp ) :: rcut6, tp6, tp12 |
| 198 |
> |
logical :: isSoftCore1, isSoftCore2, doShift |
| 199 |
|
|
| 200 |
< |
if (I_isLJ) then |
| 200 |
> |
if (LJMap%currentLJtype == 0) then |
| 201 |
> |
call handleError("LJ", "No members in LJMap") |
| 202 |
> |
return |
| 203 |
> |
end if |
| 204 |
|
|
| 205 |
< |
call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
| 206 |
< |
call getElementProperty(atypes, i, "lj_sigma", mySigma_i) |
| 207 |
< |
! do self mixing rule |
| 208 |
< |
ljMixed(i,i)%sigma = mySigma_i |
| 209 |
< |
|
| 210 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 211 |
< |
|
| 212 |
< |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 213 |
< |
|
| 214 |
< |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 205 |
> |
nLJtypes = LJMap%nLJtypes |
| 206 |
> |
|
| 207 |
> |
if (.not. allocated(MixingMap)) then |
| 208 |
> |
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 209 |
> |
endif |
| 210 |
> |
|
| 211 |
> |
useGeometricDistanceMixing = usesGeometricDistanceMixing() |
| 212 |
> |
do i = 1, nLJtypes |
| 213 |
> |
|
| 214 |
> |
s1 = LJMap%LJtypes(i)%sigma |
| 215 |
> |
e1 = LJMap%LJtypes(i)%epsilon |
| 216 |
> |
isSoftCore1 = LJMap%LJtypes(i)%isSoftCore |
| 217 |
> |
|
| 218 |
> |
do j = i, nLJtypes |
| 219 |
|
|
| 220 |
+ |
s2 = LJMap%LJtypes(j)%sigma |
| 221 |
+ |
e2 = LJMap%LJtypes(j)%epsilon |
| 222 |
+ |
isSoftCore2 = LJMap%LJtypes(j)%isSoftCore |
| 223 |
|
|
| 224 |
< |
ljMixed(i,i)%epsilon = myEpsilon_i |
| 224 |
> |
MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
| 225 |
> |
|
| 226 |
> |
! only the distance parameter uses different mixing policies |
| 227 |
> |
if (useGeometricDistanceMixing) then |
| 228 |
> |
MixingMap(i,j)%sigma = sqrt(s1 * s2) |
| 229 |
> |
else |
| 230 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
| 231 |
> |
endif |
| 232 |
|
|
| 233 |
< |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 162 |
< |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
| 163 |
< |
|
| 164 |
< |
do j = i + 1, nAtypes |
| 233 |
> |
MixingMap(i,j)%epsilon = sqrt(e1 * e2) |
| 234 |
|
|
| 235 |
< |
call getElementProperty(atypes, j, "is_LJ", J_isLJ) |
| 236 |
< |
|
| 237 |
< |
if (J_isLJ) then |
| 238 |
< |
|
| 239 |
< |
call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
| 240 |
< |
call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
| 241 |
< |
|
| 242 |
< |
ljMixed(i,j)%sigma = & |
| 243 |
< |
calcLJMix("sigma",mySigma_i, & |
| 244 |
< |
mySigma_j) |
| 245 |
< |
|
| 246 |
< |
ljMixed(i,j)%sigma6 = & |
| 247 |
< |
(ljMixed(i,j)%sigma)**6 |
| 248 |
< |
|
| 249 |
< |
|
| 250 |
< |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
| 251 |
< |
|
| 252 |
< |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
| 253 |
< |
|
| 254 |
< |
|
| 186 |
< |
ljMixed(i,j)%epsilon = & |
| 187 |
< |
calcLJMix("epsilon",myEpsilon_i, & |
| 188 |
< |
myEpsilon_j) |
| 189 |
< |
|
| 190 |
< |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
| 191 |
< |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
| 192 |
< |
|
| 193 |
< |
|
| 194 |
< |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
| 195 |
< |
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
| 196 |
< |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
| 197 |
< |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
| 198 |
< |
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
| 199 |
< |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
| 200 |
< |
endif |
| 201 |
< |
end do |
| 202 |
< |
endif |
| 203 |
< |
end do |
| 235 |
> |
MixingMap(i,j)%sigmai = 1.0_DP / (MixingMap(i,j)%sigma) |
| 236 |
> |
|
| 237 |
> |
if (haveDefaultCutoff) then |
| 238 |
> |
MixingMap(i,j)%shiftedPot = defaultShift |
| 239 |
> |
else |
| 240 |
> |
MixingMap(i,j)%shiftedPot = defaultShift |
| 241 |
> |
endif |
| 242 |
> |
|
| 243 |
> |
if (i.ne.j) then |
| 244 |
> |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
| 245 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 246 |
> |
MixingMap(j,i)%sigmai = MixingMap(i,j)%sigmai |
| 247 |
> |
MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
| 248 |
> |
MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
| 249 |
> |
MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
| 250 |
> |
MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
| 251 |
> |
endif |
| 252 |
> |
|
| 253 |
> |
enddo |
| 254 |
> |
enddo |
| 255 |
|
|
| 256 |
< |
end subroutine createMixingList |
| 257 |
< |
|
| 258 |
< |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 256 |
> |
haveMixingMap = .true. |
| 257 |
> |
|
| 258 |
> |
end subroutine createMixingMap |
| 259 |
> |
|
| 260 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
| 261 |
|
pot, f, do_pot) |
| 262 |
< |
|
| 262 |
> |
|
| 263 |
|
integer, intent(in) :: atom1, atom2 |
| 264 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
| 264 |
> |
integer :: atid1, atid2, ljt1, ljt2 |
| 265 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 266 |
|
real( kind = dp ) :: pot, sw, vpair |
| 267 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 268 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 272 |
|
! local Variables |
| 273 |
|
real( kind = dp ) :: drdx, drdy, drdz |
| 274 |
|
real( kind = dp ) :: fx, fy, fz |
| 275 |
+ |
real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos |
| 276 |
|
real( kind = dp ) :: pot_temp, dudr |
| 277 |
< |
real( kind = dp ) :: sigma6 |
| 277 |
> |
real( kind = dp ) :: sigmai |
| 278 |
|
real( kind = dp ) :: epsilon |
| 279 |
< |
real( kind = dp ) :: r6 |
| 280 |
< |
real( kind = dp ) :: t6 |
| 226 |
< |
real( kind = dp ) :: t12 |
| 227 |
< |
real( kind = dp ) :: delta |
| 228 |
< |
integer :: id1, id2 |
| 279 |
> |
logical :: isSoftCore, shiftedPot |
| 280 |
> |
integer :: id1, id2, localError |
| 281 |
|
|
| 282 |
+ |
if (.not.haveMixingMap) then |
| 283 |
+ |
call createMixingMap() |
| 284 |
+ |
endif |
| 285 |
+ |
|
| 286 |
|
! Look up the correct parameters in the mixing matrix |
| 287 |
|
#ifdef IS_MPI |
| 288 |
< |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 289 |
< |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 234 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 288 |
> |
atid1 = atid_Row(atom1) |
| 289 |
> |
atid2 = atid_Col(atom2) |
| 290 |
|
#else |
| 291 |
< |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 292 |
< |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 238 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 291 |
> |
atid1 = atid(atom1) |
| 292 |
> |
atid2 = atid(atom2) |
| 293 |
|
#endif |
| 294 |
|
|
| 295 |
< |
r6 = r2 * r2 * r2 |
| 296 |
< |
|
| 297 |
< |
t6 = sigma6/ r6 |
| 298 |
< |
t12 = t6 * t6 |
| 299 |
< |
|
| 300 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 301 |
< |
if (LJ_do_shift) then |
| 302 |
< |
pot_temp = pot_temp + delta |
| 295 |
> |
ljt1 = LJMap%atidToLJtype(atid1) |
| 296 |
> |
ljt2 = LJMap%atidToLJtype(atid2) |
| 297 |
> |
|
| 298 |
> |
sigmai = MixingMap(ljt1,ljt2)%sigmai |
| 299 |
> |
epsilon = MixingMap(ljt1,ljt2)%epsilon |
| 300 |
> |
isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
| 301 |
> |
shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
| 302 |
> |
|
| 303 |
> |
ros = rij * sigmai |
| 304 |
> |
myPotC = 0.0_DP |
| 305 |
> |
|
| 306 |
> |
if (isSoftCore) then |
| 307 |
> |
|
| 308 |
> |
call getSoftFunc(ros, myPot, myDeriv) |
| 309 |
> |
|
| 310 |
> |
if (shiftedPot) then |
| 311 |
> |
rcos = rcut * sigmai |
| 312 |
> |
call getSoftFunc(rcos, myPotC, myDerivC) |
| 313 |
> |
endif |
| 314 |
> |
|
| 315 |
> |
else |
| 316 |
> |
|
| 317 |
> |
call getLJfunc(ros, myPot, myDeriv) |
| 318 |
> |
|
| 319 |
> |
if (shiftedPot) then |
| 320 |
> |
rcos = rcut * sigmai |
| 321 |
> |
call getLJfunc(rcos, myPotC, myDerivC) |
| 322 |
> |
endif |
| 323 |
> |
|
| 324 |
|
endif |
| 325 |
|
|
| 326 |
+ |
pot_temp = epsilon * (myPot - myPotC) |
| 327 |
|
vpair = vpair + pot_temp |
| 328 |
< |
|
| 329 |
< |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 254 |
< |
|
| 328 |
> |
dudr = sw * epsilon * myDeriv * sigmai |
| 329 |
> |
|
| 330 |
|
drdx = d(1) / rij |
| 331 |
|
drdy = d(2) / rij |
| 332 |
|
drdz = d(3) / rij |
| 333 |
< |
|
| 333 |
> |
|
| 334 |
|
fx = dudr * drdx |
| 335 |
|
fy = dudr * drdy |
| 336 |
|
fz = dudr * drdz |
| 337 |
< |
|
| 263 |
< |
|
| 337 |
> |
|
| 338 |
|
#ifdef IS_MPI |
| 339 |
|
if (do_pot) then |
| 340 |
< |
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
| 341 |
< |
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
| 340 |
> |
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
| 341 |
> |
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
| 342 |
|
endif |
| 343 |
< |
|
| 343 |
> |
|
| 344 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 345 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 346 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 347 |
< |
|
| 347 |
> |
|
| 348 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 349 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 350 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 351 |
< |
|
| 351 |
> |
|
| 352 |
|
#else |
| 353 |
|
if (do_pot) pot = pot + sw*pot_temp |
| 354 |
|
|
| 355 |
|
f(1,atom1) = f(1,atom1) + fx |
| 356 |
|
f(2,atom1) = f(2,atom1) + fy |
| 357 |
|
f(3,atom1) = f(3,atom1) + fz |
| 358 |
< |
|
| 358 |
> |
|
| 359 |
|
f(1,atom2) = f(1,atom2) - fx |
| 360 |
|
f(2,atom2) = f(2,atom2) - fy |
| 361 |
|
f(3,atom2) = f(3,atom2) - fz |
| 362 |
|
#endif |
| 363 |
< |
|
| 363 |
> |
|
| 364 |
|
#ifdef IS_MPI |
| 365 |
|
id1 = AtomRowToGlobal(atom1) |
| 366 |
|
id2 = AtomColToGlobal(atom2) |
| 370 |
|
#endif |
| 371 |
|
|
| 372 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 373 |
< |
|
| 373 |
> |
|
| 374 |
|
fpair(1) = fpair(1) + fx |
| 375 |
|
fpair(2) = fpair(2) + fy |
| 376 |
|
fpair(3) = fpair(3) + fz |
| 378 |
|
endif |
| 379 |
|
|
| 380 |
|
return |
| 381 |
< |
|
| 381 |
> |
|
| 382 |
|
end subroutine do_lj_pair |
| 309 |
– |
|
| 310 |
– |
|
| 311 |
– |
!! Calculates the mixing for sigma or epslon |
| 312 |
– |
|
| 313 |
– |
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 314 |
– |
character(len=*) :: thisParam |
| 315 |
– |
real(kind = dp) :: param1 |
| 316 |
– |
real(kind = dp) :: param2 |
| 317 |
– |
real(kind = dp ) :: myMixParam |
| 383 |
|
|
| 384 |
< |
integer, optional :: status |
| 384 |
> |
subroutine destroyLJTypes() |
| 385 |
|
|
| 386 |
< |
myMixParam = 0.0_dp |
| 386 |
> |
LJMap%nLJtypes = 0 |
| 387 |
> |
LJMap%currentLJtype = 0 |
| 388 |
|
|
| 389 |
< |
if (present(status)) status = 0 |
| 390 |
< |
select case (LJ_Mixing_Policy) |
| 391 |
< |
case (1) |
| 392 |
< |
select case (thisParam) |
| 393 |
< |
case ("sigma") |
| 394 |
< |
myMixParam = 0.5_dp * (param1 + param2) |
| 395 |
< |
case ("epsilon") |
| 396 |
< |
myMixParam = sqrt(param1 * param2) |
| 397 |
< |
case default |
| 398 |
< |
status = -1 |
| 399 |
< |
end select |
| 400 |
< |
case default |
| 401 |
< |
status = -1 |
| 402 |
< |
end select |
| 403 |
< |
end function calcLJMix |
| 404 |
< |
|
| 389 |
> |
if (associated(LJMap%LJtypes)) then |
| 390 |
> |
deallocate(LJMap%LJtypes) |
| 391 |
> |
LJMap%LJtypes => null() |
| 392 |
> |
end if |
| 393 |
> |
|
| 394 |
> |
if (associated(LJMap%atidToLJtype)) then |
| 395 |
> |
deallocate(LJMap%atidToLJtype) |
| 396 |
> |
LJMap%atidToLJtype => null() |
| 397 |
> |
end if |
| 398 |
> |
|
| 399 |
> |
haveMixingMap = .false. |
| 400 |
> |
|
| 401 |
> |
end subroutine destroyLJTypes |
| 402 |
> |
|
| 403 |
> |
subroutine getLJfunc(r, myPot, myDeriv) |
| 404 |
> |
|
| 405 |
> |
real(kind=dp), intent(in) :: r |
| 406 |
> |
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 407 |
> |
real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13 |
| 408 |
> |
real(kind=dp) :: a, b, c, d, dx |
| 409 |
> |
integer :: j |
| 410 |
> |
|
| 411 |
> |
ri = 1.0_DP / r |
| 412 |
> |
ri2 = ri*ri |
| 413 |
> |
ri6 = ri2*ri2*ri2 |
| 414 |
> |
ri7 = ri6*ri |
| 415 |
> |
ri12 = ri6*ri6 |
| 416 |
> |
ri13 = ri12*ri |
| 417 |
> |
|
| 418 |
> |
myPot = 4.0_DP * (ri12 - ri6) |
| 419 |
> |
myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
| 420 |
> |
|
| 421 |
> |
return |
| 422 |
> |
end subroutine getLJfunc |
| 423 |
> |
|
| 424 |
> |
subroutine getSoftFunc(r, myPot, myDeriv) |
| 425 |
> |
|
| 426 |
> |
real(kind=dp), intent(in) :: r |
| 427 |
> |
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 428 |
> |
real(kind=dp) :: ri, ri2, ri6, ri7 |
| 429 |
> |
real(kind=dp) :: a, b, c, d, dx |
| 430 |
> |
integer :: j |
| 431 |
> |
|
| 432 |
> |
ri = 1.0_DP / r |
| 433 |
> |
ri2 = ri*ri |
| 434 |
> |
ri6 = ri2*ri2*ri2 |
| 435 |
> |
ri7 = ri6*ri |
| 436 |
> |
myPot = 4.0_DP * (ri6) |
| 437 |
> |
myDeriv = - 24.0_DP * ri7 |
| 438 |
> |
|
| 439 |
> |
return |
| 440 |
> |
end subroutine getSoftFunc |
| 441 |
> |
|
| 442 |
|
end module lj |
