| 43 |
|
!! Calculates Long Range forces Lennard-Jones interactions. |
| 44 |
|
!! @author Charles F. Vardeman II |
| 45 |
|
!! @author Matthew Meineke |
| 46 |
< |
!! @version $Id: LJ.F90,v 1.10 2005-04-13 20:36:45 chuckv Exp $, $Date: 2005-04-13 20:36:45 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
| 46 |
> |
!! @version $Id: LJ.F90,v 1.16 2005-09-21 23:45:48 chuckv Exp $, $Date: 2005-09-21 23:45:48 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
| 47 |
|
|
| 48 |
|
|
| 49 |
|
module lj |
| 50 |
|
use atype_module |
| 51 |
– |
use switcheroo |
| 51 |
|
use vector_class |
| 52 |
|
use simulation |
| 53 |
|
use status |
| 58 |
|
|
| 59 |
|
implicit none |
| 60 |
|
PRIVATE |
| 61 |
< |
|
| 61 |
> |
|
| 62 |
|
integer, parameter :: DP = selected_real_kind(15) |
| 63 |
< |
|
| 64 |
< |
type, private :: LjType |
| 65 |
< |
integer :: c_ident |
| 66 |
< |
integer :: atid |
| 63 |
> |
|
| 64 |
> |
logical, save :: useGeometricDistanceMixing = .false. |
| 65 |
> |
logical, save :: haveMixingMap = .false. |
| 66 |
> |
|
| 67 |
> |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 68 |
> |
logical, save :: defaultShift = .false. |
| 69 |
> |
logical, save :: haveDefaultCutoff = .false. |
| 70 |
> |
|
| 71 |
> |
|
| 72 |
> |
type, private :: LJtype |
| 73 |
> |
integer :: atid |
| 74 |
|
real(kind=dp) :: sigma |
| 75 |
|
real(kind=dp) :: epsilon |
| 76 |
< |
logical :: soft_pot |
| 77 |
< |
end type LjType |
| 78 |
< |
|
| 79 |
< |
type(LjType), dimension(:), allocatable :: ParameterMap |
| 80 |
< |
|
| 81 |
< |
logical, save :: haveMixingMap = .false. |
| 82 |
< |
|
| 76 |
> |
logical :: isSoftCore = .false. |
| 77 |
> |
end type LJtype |
| 78 |
> |
|
| 79 |
> |
type, private :: LJList |
| 80 |
> |
integer :: Nljtypes = 0 |
| 81 |
> |
integer :: currentLJtype = 0 |
| 82 |
> |
type(LJtype), pointer :: LJtypes(:) => null() |
| 83 |
> |
integer, pointer :: atidToLJtype(:) => null() |
| 84 |
> |
end type LJList |
| 85 |
> |
|
| 86 |
> |
type(LJList), save :: LJMap |
| 87 |
> |
|
| 88 |
|
type :: MixParameters |
| 89 |
|
real(kind=DP) :: sigma |
| 90 |
|
real(kind=DP) :: epsilon |
| 91 |
< |
real(kind=dp) :: sigma6 |
| 92 |
< |
real(kind=dp) :: tp6 |
| 93 |
< |
real(kind=dp) :: tp12 |
| 94 |
< |
real(kind=dp) :: delta |
| 95 |
< |
logical :: soft_pot |
| 91 |
> |
real(kind=dp) :: sigma6 |
| 92 |
> |
real(kind=dp) :: rCut |
| 93 |
> |
real(kind=dp) :: delta |
| 94 |
> |
logical :: rCutWasSet = .false. |
| 95 |
> |
logical :: shiftedPot |
| 96 |
> |
logical :: isSoftCore = .false. |
| 97 |
|
end type MixParameters |
| 98 |
< |
|
| 98 |
> |
|
| 99 |
|
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
| 100 |
< |
|
| 101 |
< |
real(kind=DP), save :: LJ_rcut |
| 102 |
< |
logical, save :: have_rcut = .false. |
| 103 |
< |
logical, save :: LJ_do_shift = .false. |
| 104 |
< |
logical, save :: useGeometricDistanceMixing = .false. |
| 93 |
< |
|
| 94 |
< |
!! Public methods and data |
| 95 |
< |
|
| 96 |
< |
public :: setCutoffLJ |
| 97 |
< |
public :: useGeometricMixing |
| 98 |
< |
public :: do_lj_pair |
| 99 |
< |
public :: newLJtype |
| 100 |
> |
|
| 101 |
> |
public :: newLJtype |
| 102 |
> |
public :: setLJDefaultCutoff |
| 103 |
> |
public :: setLJUniformCutoff |
| 104 |
> |
public :: setLJCutoffByTypes |
| 105 |
|
public :: getSigma |
| 106 |
|
public :: getEpsilon |
| 107 |
< |
public :: destroyLJTypes |
| 108 |
< |
|
| 107 |
> |
public :: useGeometricMixing |
| 108 |
> |
public :: do_lj_pair |
| 109 |
> |
public :: destroyLJtypes |
| 110 |
> |
|
| 111 |
|
contains |
| 112 |
|
|
| 113 |
< |
subroutine newLJtype(c_ident, sigma, epsilon, soft_pot, status) |
| 113 |
> |
subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status) |
| 114 |
|
integer,intent(in) :: c_ident |
| 115 |
|
real(kind=dp),intent(in) :: sigma |
| 116 |
|
real(kind=dp),intent(in) :: epsilon |
| 117 |
< |
integer, intent(in) :: soft_pot |
| 117 |
> |
integer, intent(in) :: isSoftCore |
| 118 |
|
integer,intent(out) :: status |
| 119 |
< |
integer :: nATypes, myATID |
| 119 |
> |
integer :: nLJTypes, ntypes, myATID |
| 120 |
|
integer, pointer :: MatchList(:) => null() |
| 121 |
+ |
integer :: current |
| 122 |
|
|
| 123 |
|
status = 0 |
| 124 |
< |
|
| 125 |
< |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 124 |
> |
! check to see if this is the first time into this routine... |
| 125 |
> |
if (.not.associated(LJMap%LJtypes)) then |
| 126 |
|
|
| 127 |
< |
if (.not.allocated(ParameterMap)) then |
| 127 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 128 |
> |
nLJTypes, MatchList) |
| 129 |
|
|
| 130 |
< |
!call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 131 |
< |
! nLJTypes, MatchList) |
| 132 |
< |
nAtypes = getSize(atypes) |
| 133 |
< |
if (nAtypes == 0) then |
| 134 |
< |
status = -1 |
| 135 |
< |
return |
| 136 |
< |
end if |
| 128 |
< |
|
| 129 |
< |
if (.not. allocated(ParameterMap)) then |
| 130 |
< |
allocate(ParameterMap(nAtypes)) |
| 131 |
< |
endif |
| 132 |
< |
|
| 130 |
> |
LJMap%nLJtypes = nLJTypes |
| 131 |
> |
|
| 132 |
> |
allocate(LJMap%LJtypes(nLJTypes)) |
| 133 |
> |
|
| 134 |
> |
ntypes = getSize(atypes) |
| 135 |
> |
|
| 136 |
> |
allocate(LJMap%atidToLJtype(ntypes)) |
| 137 |
|
end if |
| 138 |
|
|
| 139 |
< |
if (myATID .gt. size(ParameterMap)) then |
| 140 |
< |
status = -1 |
| 137 |
< |
return |
| 138 |
< |
endif |
| 139 |
< |
|
| 140 |
< |
! set the values for ParameterMap for this atom type: |
| 139 |
> |
LJMap%currentLJtype = LJMap%currentLJtype + 1 |
| 140 |
> |
current = LJMap%currentLJtype |
| 141 |
|
|
| 142 |
< |
ParameterMap(myATID)%c_ident = c_ident |
| 143 |
< |
ParameterMap(myATID)%atid = myATID |
| 144 |
< |
ParameterMap(myATID)%epsilon = epsilon |
| 145 |
< |
ParameterMap(myATID)%sigma = sigma |
| 146 |
< |
if (soft_pot == 1) then |
| 147 |
< |
ParameterMap(myATID)%soft_pot = .true. |
| 142 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 143 |
> |
LJMap%atidToLJtype(myATID) = current |
| 144 |
> |
LJMap%LJtypes(current)%atid = myATID |
| 145 |
> |
LJMap%LJtypes(current)%sigma = sigma |
| 146 |
> |
LJMap%LJtypes(current)%epsilon = epsilon |
| 147 |
> |
if (isSoftCore .eq. 1) then |
| 148 |
> |
LJMap%LJtypes(current)%isSoftCore = .true. |
| 149 |
|
else |
| 150 |
< |
ParameterMap(myATID)%soft_pot = .false. |
| 150 |
> |
LJMap%LJtypes(current)%isSoftCore = .false. |
| 151 |
|
endif |
| 152 |
|
end subroutine newLJtype |
| 153 |
|
|
| 154 |
+ |
subroutine setLJDefaultCutoff(thisRcut, shiftedPot) |
| 155 |
+ |
real(kind=dp), intent(in) :: thisRcut |
| 156 |
+ |
logical, intent(in) :: shiftedPot |
| 157 |
+ |
defaultCutoff = thisRcut |
| 158 |
+ |
defaultShift = shiftedPot |
| 159 |
+ |
haveDefaultCutoff = .true. |
| 160 |
+ |
!we only want to build LJ Mixing map if LJ is being used. |
| 161 |
+ |
if(LJMap%nLJTypes /= 0) then |
| 162 |
+ |
call createMixingMap() |
| 163 |
+ |
end if |
| 164 |
+ |
end subroutine setLJDefaultCutoff |
| 165 |
+ |
|
| 166 |
+ |
subroutine setLJUniformCutoff(thisRcut, shiftedPot) |
| 167 |
+ |
real(kind=dp), intent(in) :: thisRcut |
| 168 |
+ |
logical, intent(in) :: shiftedPot |
| 169 |
+ |
integer :: nLJtypes, i, j |
| 170 |
+ |
|
| 171 |
+ |
if (LJMap%currentLJtype == 0) then |
| 172 |
+ |
call handleError("LJ", "No members in LJMap") |
| 173 |
+ |
return |
| 174 |
+ |
end if |
| 175 |
+ |
|
| 176 |
+ |
nLJtypes = LJMap%nLJtypes |
| 177 |
+ |
if (.not. allocated(MixingMap)) then |
| 178 |
+ |
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 179 |
+ |
endif |
| 180 |
+ |
|
| 181 |
+ |
do i = 1, nLJtypes |
| 182 |
+ |
do j = 1, nLJtypes |
| 183 |
+ |
MixingMap(i,j)%rCut = thisRcut |
| 184 |
+ |
MixingMap(i,j)%shiftedPot = shiftedPot |
| 185 |
+ |
MixingMap(i,j)%rCutWasSet = .true. |
| 186 |
+ |
enddo |
| 187 |
+ |
enddo |
| 188 |
+ |
call createMixingMap() |
| 189 |
+ |
end subroutine setLJUniformCutoff |
| 190 |
+ |
|
| 191 |
+ |
subroutine setLJCutoffByTypes(atid1, atid2, thisRcut, shiftedPot) |
| 192 |
+ |
integer, intent(in) :: atid1, atid2 |
| 193 |
+ |
real(kind=dp), intent(in) :: thisRcut |
| 194 |
+ |
logical, intent(in) :: shiftedPot |
| 195 |
+ |
integer :: nLJtypes, ljt1, ljt2 |
| 196 |
+ |
|
| 197 |
+ |
if (LJMap%currentLJtype == 0) then |
| 198 |
+ |
call handleError("LJ", "No members in LJMap") |
| 199 |
+ |
return |
| 200 |
+ |
end if |
| 201 |
+ |
|
| 202 |
+ |
nLJtypes = LJMap%nLJtypes |
| 203 |
+ |
if (.not. allocated(MixingMap)) then |
| 204 |
+ |
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 205 |
+ |
endif |
| 206 |
+ |
|
| 207 |
+ |
ljt1 = LJMap%atidToLJtype(atid1) |
| 208 |
+ |
ljt2 = LJMap%atidToLJtype(atid2) |
| 209 |
+ |
|
| 210 |
+ |
MixingMap(ljt1,ljt2)%rCut = thisRcut |
| 211 |
+ |
MixingMap(ljt1,ljt2)%shiftedPot = shiftedPot |
| 212 |
+ |
MixingMap(ljt1,ljt2)%rCutWasSet = .true. |
| 213 |
+ |
MixingMap(ljt2,ljt1)%rCut = thisRcut |
| 214 |
+ |
MixingMap(ljt2,ljt1)%shiftedPot = shiftedPot |
| 215 |
+ |
MixingMap(ljt2,ljt1)%rCutWasSet = .true. |
| 216 |
+ |
|
| 217 |
+ |
call createMixingMap() |
| 218 |
+ |
end subroutine setLJCutoffByTypes |
| 219 |
+ |
|
| 220 |
|
function getSigma(atid) result (s) |
| 221 |
|
integer, intent(in) :: atid |
| 222 |
< |
integer :: localError |
| 222 |
> |
integer :: ljt1 |
| 223 |
|
real(kind=dp) :: s |
| 224 |
< |
|
| 225 |
< |
if (.not.allocated(ParameterMap)) then |
| 226 |
< |
call handleError("LJ", "no ParameterMap was present before first call of getSigma!") |
| 224 |
> |
|
| 225 |
> |
if (LJMap%currentLJtype == 0) then |
| 226 |
> |
call handleError("LJ", "No members in LJMap") |
| 227 |
|
return |
| 228 |
|
end if |
| 229 |
< |
|
| 230 |
< |
s = ParameterMap(atid)%sigma |
| 229 |
> |
|
| 230 |
> |
ljt1 = LJMap%atidToLJtype(atid) |
| 231 |
> |
s = LJMap%LJtypes(ljt1)%sigma |
| 232 |
> |
|
| 233 |
|
end function getSigma |
| 234 |
|
|
| 235 |
|
function getEpsilon(atid) result (e) |
| 236 |
|
integer, intent(in) :: atid |
| 237 |
< |
integer :: localError |
| 237 |
> |
integer :: ljt1 |
| 238 |
|
real(kind=dp) :: e |
| 239 |
< |
|
| 240 |
< |
if (.not.allocated(ParameterMap)) then |
| 241 |
< |
call handleError("LJ", "no ParameterMap was present before first call of getEpsilon!") |
| 239 |
> |
|
| 240 |
> |
if (LJMap%currentLJtype == 0) then |
| 241 |
> |
call handleError("LJ", "No members in LJMap") |
| 242 |
|
return |
| 243 |
|
end if |
| 175 |
– |
|
| 176 |
– |
e = ParameterMap(atid)%epsilon |
| 177 |
– |
end function getEpsilon |
| 244 |
|
|
| 245 |
+ |
ljt1 = LJMap%atidToLJtype(atid) |
| 246 |
+ |
e = LJMap%LJtypes(ljt1)%epsilon |
| 247 |
|
|
| 248 |
< |
subroutine setCutoffLJ(rcut, do_shift, status) |
| 181 |
< |
logical, intent(in):: do_shift |
| 182 |
< |
integer :: status, myStatus |
| 183 |
< |
real(kind=dp) :: rcut |
| 248 |
> |
end function getEpsilon |
| 249 |
|
|
| 185 |
– |
#define __FORTRAN90 |
| 186 |
– |
#include "UseTheForce/fSwitchingFunction.h" |
| 187 |
– |
|
| 188 |
– |
status = 0 |
| 189 |
– |
|
| 190 |
– |
LJ_rcut = rcut |
| 191 |
– |
LJ_do_shift = do_shift |
| 192 |
– |
call set_switch(LJ_SWITCH, rcut, rcut) |
| 193 |
– |
have_rcut = .true. |
| 194 |
– |
|
| 195 |
– |
return |
| 196 |
– |
end subroutine setCutoffLJ |
| 197 |
– |
|
| 250 |
|
subroutine useGeometricMixing() |
| 251 |
|
useGeometricDistanceMixing = .true. |
| 252 |
|
haveMixingMap = .false. |
| 253 |
|
return |
| 254 |
|
end subroutine useGeometricMixing |
| 203 |
– |
|
| 204 |
– |
subroutine createMixingMap(status) |
| 205 |
– |
integer :: nATIDs |
| 206 |
– |
integer :: status |
| 207 |
– |
integer :: i |
| 208 |
– |
integer :: j |
| 209 |
– |
real ( kind = dp ) :: Sigma_i, Sigma_j |
| 210 |
– |
real ( kind = dp ) :: Epsilon_i, Epsilon_j |
| 211 |
– |
real ( kind = dp ) :: rcut6 |
| 212 |
– |
logical :: i_is_LJ, j_is_LJ |
| 255 |
|
|
| 256 |
< |
status = 0 |
| 256 |
> |
subroutine createMixingMap() |
| 257 |
> |
integer :: nLJtypes, i, j |
| 258 |
> |
real ( kind = dp ) :: s1, s2, e1, e2 |
| 259 |
> |
real ( kind = dp ) :: rcut6, tp6, tp12 |
| 260 |
> |
logical :: isSoftCore1, isSoftCore2, doShift |
| 261 |
|
|
| 262 |
< |
if (.not. allocated(ParameterMap)) then |
| 263 |
< |
call handleError("LJ", "no ParameterMap was present before call of createMixingMap!") |
| 218 |
< |
status = -1 |
| 262 |
> |
if (LJMap%currentLJtype == 0) then |
| 263 |
> |
call handleError("LJ", "No members in LJMap") |
| 264 |
|
return |
| 220 |
– |
endif |
| 221 |
– |
|
| 222 |
– |
nATIDs = size(ParameterMap) |
| 223 |
– |
|
| 224 |
– |
if (nATIDs == 0) then |
| 225 |
– |
status = -1 |
| 226 |
– |
return |
| 265 |
|
end if |
| 266 |
|
|
| 267 |
+ |
nLJtypes = LJMap%nLJtypes |
| 268 |
+ |
|
| 269 |
|
if (.not. allocated(MixingMap)) then |
| 270 |
< |
allocate(MixingMap(nATIDs, nATIDs)) |
| 270 |
> |
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 271 |
|
endif |
| 272 |
|
|
| 273 |
< |
if (.not.have_rcut) then |
| 274 |
< |
status = -1 |
| 275 |
< |
return |
| 276 |
< |
endif |
| 277 |
< |
|
| 278 |
< |
rcut6 = LJ_rcut**6 |
| 279 |
< |
|
| 240 |
< |
! This loops through all atypes, even those that don't support LJ forces. |
| 241 |
< |
do i = 1, nATIDs |
| 242 |
< |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 243 |
< |
if (i_is_LJ) then |
| 244 |
< |
Epsilon_i = ParameterMap(i)%epsilon |
| 245 |
< |
Sigma_i = ParameterMap(i)%sigma |
| 273 |
> |
do i = 1, nLJtypes |
| 274 |
> |
|
| 275 |
> |
s1 = LJMap%LJtypes(i)%sigma |
| 276 |
> |
e1 = LJMap%LJtypes(i)%epsilon |
| 277 |
> |
isSoftCore1 = LJMap%LJtypes(i)%isSoftCore |
| 278 |
> |
|
| 279 |
> |
do j = i, nLJtypes |
| 280 |
|
|
| 281 |
< |
! do self mixing rule |
| 282 |
< |
MixingMap(i,i)%sigma = Sigma_i |
| 283 |
< |
MixingMap(i,i)%sigma6 = Sigma_i ** 6 |
| 250 |
< |
MixingMap(i,i)%tp6 = (MixingMap(i,i)%sigma6)/rcut6 |
| 251 |
< |
MixingMap(i,i)%tp12 = (MixingMap(i,i)%tp6) ** 2 |
| 252 |
< |
MixingMap(i,i)%epsilon = Epsilon_i |
| 253 |
< |
MixingMap(i,i)%delta = -4.0_DP * MixingMap(i,i)%epsilon * & |
| 254 |
< |
(MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6) |
| 255 |
< |
MixingMap(i,i)%soft_pot = ParameterMap(i)%soft_pot |
| 281 |
> |
s2 = LJMap%LJtypes(j)%sigma |
| 282 |
> |
e2 = LJMap%LJtypes(j)%epsilon |
| 283 |
> |
isSoftCore2 = LJMap%LJtypes(j)%isSoftCore |
| 284 |
|
|
| 285 |
< |
do j = i + 1, nATIDs |
| 286 |
< |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
| 285 |
> |
MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
| 286 |
> |
|
| 287 |
> |
! only the distance parameter uses different mixing policies |
| 288 |
> |
if (useGeometricDistanceMixing) then |
| 289 |
> |
MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
| 290 |
> |
else |
| 291 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
| 292 |
> |
endif |
| 293 |
|
|
| 294 |
< |
if (j_is_LJ) then |
| 295 |
< |
Epsilon_j = ParameterMap(j)%epsilon |
| 296 |
< |
Sigma_j = ParameterMap(j)%sigma |
| 297 |
< |
|
| 298 |
< |
! only the distance parameter uses different mixing policies |
| 299 |
< |
if (useGeometricDistanceMixing) then |
| 300 |
< |
! only for OPLS as far as we can tell |
| 301 |
< |
MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j) |
| 302 |
< |
else |
| 303 |
< |
! everyone else |
| 304 |
< |
MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j) |
| 305 |
< |
endif |
| 272 |
< |
|
| 273 |
< |
! energy parameter is always geometric mean: |
| 274 |
< |
MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j) |
| 275 |
< |
|
| 276 |
< |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
| 277 |
< |
MixingMap(i,j)%tp6 = MixingMap(i,j)%sigma6/rcut6 |
| 278 |
< |
MixingMap(i,j)%tp12 = (MixingMap(i,j)%tp6) ** 2 |
| 279 |
< |
|
| 280 |
< |
MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * & |
| 281 |
< |
(MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6) |
| 282 |
< |
|
| 283 |
< |
MixingMap(i,j)%soft_pot = ParameterMap(i)%soft_pot .or. ParameterMap(j)%soft_pot |
| 284 |
< |
|
| 285 |
< |
|
| 286 |
< |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
| 287 |
< |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
| 288 |
< |
MixingMap(j,i)%tp6 = MixingMap(i,j)%tp6 |
| 289 |
< |
MixingMap(j,i)%tp12 = MixingMap(i,j)%tp12 |
| 290 |
< |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 291 |
< |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
| 292 |
< |
MixingMap(j,i)%soft_pot = MixingMap(i,j)%soft_pot |
| 294 |
> |
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
| 295 |
> |
|
| 296 |
> |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
| 297 |
> |
|
| 298 |
> |
if (MixingMap(i,j)%rCutWasSet) then |
| 299 |
> |
rcut6 = (MixingMap(i,j)%rcut)**6 |
| 300 |
> |
else |
| 301 |
> |
if (haveDefaultCutoff) then |
| 302 |
> |
rcut6 = defaultCutoff**6 |
| 303 |
> |
doShift = defaultShift |
| 304 |
> |
else |
| 305 |
> |
call handleError("LJ", "No specified or default cutoff value!") |
| 306 |
|
endif |
| 307 |
< |
end do |
| 308 |
< |
endif |
| 309 |
< |
end do |
| 307 |
> |
endif |
| 308 |
> |
|
| 309 |
> |
tp6 = MixingMap(i,j)%sigma6/rcut6 |
| 310 |
> |
tp12 = tp6**2 |
| 311 |
> |
MixingMap(i,j)%delta =-4.0_DP*MixingMap(i,j)%epsilon*(tp12 - tp6) |
| 312 |
> |
MixingMap(i,j)%shiftedPot = doShift |
| 313 |
> |
|
| 314 |
> |
if (i.ne.j) then |
| 315 |
> |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
| 316 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 317 |
> |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
| 318 |
> |
MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
| 319 |
> |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
| 320 |
> |
MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
| 321 |
> |
MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
| 322 |
> |
MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
| 323 |
> |
endif |
| 324 |
> |
|
| 325 |
> |
enddo |
| 326 |
> |
enddo |
| 327 |
|
|
| 328 |
|
haveMixingMap = .true. |
| 329 |
< |
|
| 329 |
> |
|
| 330 |
|
end subroutine createMixingMap |
| 331 |
< |
|
| 331 |
> |
|
| 332 |
|
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 333 |
|
pot, f, do_pot) |
| 334 |
|
|
| 335 |
|
integer, intent(in) :: atom1, atom2 |
| 336 |
+ |
integer :: atid1, atid2, ljt1, ljt2 |
| 337 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 338 |
|
real( kind = dp ) :: pot, sw, vpair |
| 339 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 351 |
|
real( kind = dp ) :: t6 |
| 352 |
|
real( kind = dp ) :: t12 |
| 353 |
|
real( kind = dp ) :: delta |
| 354 |
< |
logical :: soft_pot |
| 354 |
> |
logical :: isSoftCore, shiftedPot |
| 355 |
|
integer :: id1, id2, localError |
| 356 |
|
|
| 357 |
|
if (.not.haveMixingMap) then |
| 358 |
< |
localError = 0 |
| 328 |
< |
call createMixingMap(localError) |
| 329 |
< |
if ( localError .ne. 0 ) then |
| 330 |
< |
call handleError("LJ", "MixingMap creation failed!") |
| 331 |
< |
return |
| 332 |
< |
end if |
| 358 |
> |
call createMixingMap() |
| 359 |
|
endif |
| 360 |
|
|
| 361 |
|
! Look up the correct parameters in the mixing matrix |
| 362 |
|
#ifdef IS_MPI |
| 363 |
< |
sigma6 = MixingMap(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 364 |
< |
epsilon = MixingMap(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 339 |
< |
delta = MixingMap(atid_Row(atom1),atid_Col(atom2))%delta |
| 340 |
< |
soft_pot = MixingMap(atid_Row(atom1),atid_Col(atom2))%soft_pot |
| 363 |
> |
atid1 = atid_Row(atom1) |
| 364 |
> |
atid2 = atid_Col(atom2) |
| 365 |
|
#else |
| 366 |
< |
sigma6 = MixingMap(atid(atom1),atid(atom2))%sigma6 |
| 367 |
< |
epsilon = MixingMap(atid(atom1),atid(atom2))%epsilon |
| 344 |
< |
delta = MixingMap(atid(atom1),atid(atom2))%delta |
| 345 |
< |
soft_pot = MixingMap(atid(atom1),atid(atom2))%soft_pot |
| 366 |
> |
atid1 = atid(atom1) |
| 367 |
> |
atid2 = atid(atom2) |
| 368 |
|
#endif |
| 369 |
|
|
| 370 |
+ |
ljt1 = LJMap%atidToLJtype(atid1) |
| 371 |
+ |
ljt2 = LJMap%atidToLJtype(atid2) |
| 372 |
+ |
|
| 373 |
+ |
sigma6 = MixingMap(ljt1,ljt2)%sigma6 |
| 374 |
+ |
epsilon = MixingMap(ljt1,ljt2)%epsilon |
| 375 |
+ |
delta = MixingMap(ljt1,ljt2)%delta |
| 376 |
+ |
isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
| 377 |
+ |
shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
| 378 |
+ |
|
| 379 |
|
r6 = r2 * r2 * r2 |
| 380 |
< |
|
| 380 |
> |
|
| 381 |
|
t6 = sigma6/ r6 |
| 382 |
|
t12 = t6 * t6 |
| 383 |
|
|
| 384 |
< |
if (soft_pot) then |
| 385 |
< |
pot_temp = 4.0E0_DP * epsilon * t12 |
| 386 |
< |
if (LJ_do_shift) then |
| 387 |
< |
pot_temp = pot_temp + delta |
| 388 |
< |
endif |
| 389 |
< |
|
| 390 |
< |
vpair = vpair + pot_temp |
| 391 |
< |
|
| 392 |
< |
dudr = sw * 24.0E0_DP * epsilon * (-2.0E0_DP)*t12 / rij |
| 393 |
< |
|
| 384 |
> |
if (isSoftCore) then |
| 385 |
> |
|
| 386 |
> |
pot_temp = 4.0E0_DP * epsilon * t6 |
| 387 |
> |
if (shiftedPot) then |
| 388 |
> |
pot_temp = pot_temp + delta |
| 389 |
> |
endif |
| 390 |
> |
|
| 391 |
> |
vpair = vpair + pot_temp |
| 392 |
> |
|
| 393 |
> |
dudr = -sw * 24.0E0_DP * epsilon * t6 / rij |
| 394 |
> |
|
| 395 |
|
else |
| 396 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 397 |
< |
if (LJ_do_shift) then |
| 398 |
< |
pot_temp = pot_temp + delta |
| 399 |
< |
endif |
| 368 |
< |
|
| 369 |
< |
vpair = vpair + pot_temp |
| 370 |
< |
|
| 371 |
< |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 372 |
< |
endif |
| 396 |
> |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 397 |
> |
if (shiftedPot) then |
| 398 |
> |
pot_temp = pot_temp + delta |
| 399 |
> |
endif |
| 400 |
|
|
| 401 |
+ |
vpair = vpair + pot_temp |
| 402 |
+ |
|
| 403 |
+ |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 404 |
+ |
endif |
| 405 |
+ |
|
| 406 |
|
drdx = d(1) / rij |
| 407 |
|
drdy = d(2) / rij |
| 408 |
|
drdz = d(3) / rij |
| 409 |
< |
|
| 409 |
> |
|
| 410 |
|
fx = dudr * drdx |
| 411 |
|
fy = dudr * drdy |
| 412 |
|
fz = dudr * drdz |
| 413 |
< |
|
| 382 |
< |
|
| 413 |
> |
|
| 414 |
|
#ifdef IS_MPI |
| 415 |
|
if (do_pot) then |
| 416 |
|
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
| 417 |
|
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
| 418 |
|
endif |
| 419 |
< |
|
| 419 |
> |
|
| 420 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 421 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 422 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 423 |
< |
|
| 423 |
> |
|
| 424 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 425 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 426 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 427 |
< |
|
| 427 |
> |
|
| 428 |
|
#else |
| 429 |
|
if (do_pot) pot = pot + sw*pot_temp |
| 430 |
|
|
| 431 |
|
f(1,atom1) = f(1,atom1) + fx |
| 432 |
|
f(2,atom1) = f(2,atom1) + fy |
| 433 |
|
f(3,atom1) = f(3,atom1) + fz |
| 434 |
< |
|
| 434 |
> |
|
| 435 |
|
f(1,atom2) = f(1,atom2) - fx |
| 436 |
|
f(2,atom2) = f(2,atom2) - fy |
| 437 |
|
f(3,atom2) = f(3,atom2) - fz |
| 438 |
|
#endif |
| 439 |
< |
|
| 439 |
> |
|
| 440 |
|
#ifdef IS_MPI |
| 441 |
|
id1 = AtomRowToGlobal(atom1) |
| 442 |
|
id2 = AtomColToGlobal(atom2) |
| 446 |
|
#endif |
| 447 |
|
|
| 448 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 449 |
< |
|
| 449 |
> |
|
| 450 |
|
fpair(1) = fpair(1) + fx |
| 451 |
|
fpair(2) = fpair(2) + fy |
| 452 |
|
fpair(3) = fpair(3) + fz |
| 454 |
|
endif |
| 455 |
|
|
| 456 |
|
return |
| 457 |
< |
|
| 457 |
> |
|
| 458 |
|
end subroutine do_lj_pair |
| 459 |
< |
|
| 459 |
> |
|
| 460 |
|
subroutine destroyLJTypes() |
| 461 |
< |
if(allocated(ParameterMap)) deallocate(ParameterMap) |
| 462 |
< |
if(allocated(MixingMap)) deallocate(MixingMap) |
| 461 |
> |
|
| 462 |
> |
LJMap%nLJtypes = 0 |
| 463 |
> |
LJMap%currentLJtype = 0 |
| 464 |
> |
|
| 465 |
> |
if (associated(LJMap%LJtypes)) then |
| 466 |
> |
deallocate(LJMap%LJtypes) |
| 467 |
> |
LJMap%LJtypes => null() |
| 468 |
> |
end if |
| 469 |
> |
|
| 470 |
> |
if (associated(LJMap%atidToLJtype)) then |
| 471 |
> |
deallocate(LJMap%atidToLJtype) |
| 472 |
> |
LJMap%atidToLJtype => null() |
| 473 |
> |
end if |
| 474 |
> |
|
| 475 |
|
haveMixingMap = .false. |
| 476 |
|
end subroutine destroyLJTypes |
| 477 |
|
|
| 435 |
– |
|
| 478 |
|
end module lj |
