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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.14 2005-04-21 14:12:19 chrisfen Exp $, $Date: 2005-04-21 14:12:19 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
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> |
!! @version $Id: doForces.F90,v 1.34 2005-09-01 20:17:55 gezelter Exp $, $Date: 2005-09-01 20:17:55 $, $Name: not supported by cvs2svn $, $Revision: 1.34 $ |
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module doForces |
| 73 |
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|
| 74 |
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#define __FORTRAN90 |
| 75 |
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#include "UseTheForce/fSwitchingFunction.h" |
| 76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
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+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 78 |
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|
| 79 |
+ |
|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 81 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 82 |
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|
| 80 |
– |
logical, save :: haveRlist = .false. |
| 83 |
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logical, save :: haveNeighborList = .false. |
| 84 |
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logical, save :: haveSIMvariables = .false. |
| 83 |
– |
logical, save :: havePropertyMap = .false. |
| 85 |
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logical, save :: haveSaneForceField = .false. |
| 86 |
+ |
logical, save :: haveInteractionHash = .false. |
| 87 |
+ |
logical, save :: haveGtypeCutoffMap = .false. |
| 88 |
+ |
logical, save :: haveRlist = .false. |
| 89 |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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– |
logical, save :: FF_uses_LennardJones |
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– |
logical, save :: FF_uses_Electrostatics |
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– |
logical, save :: FF_uses_Charges |
| 91 |
|
logical, save :: FF_uses_Dipoles |
| 91 |
– |
logical, save :: FF_uses_Quadrupoles |
| 92 |
– |
logical, save :: FF_uses_sticky |
| 92 |
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logical, save :: FF_uses_GayBerne |
| 93 |
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logical, save :: FF_uses_EAM |
| 95 |
– |
logical, save :: FF_uses_Shapes |
| 96 |
– |
logical, save :: FF_uses_FLARB |
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logical, save :: FF_uses_RF |
| 95 |
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|
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logical, save :: SIM_uses_DirectionalAtoms |
| 100 |
– |
logical, save :: SIM_uses_LennardJones |
| 101 |
– |
logical, save :: SIM_uses_Electrostatics |
| 102 |
– |
logical, save :: SIM_uses_Charges |
| 103 |
– |
logical, save :: SIM_uses_Dipoles |
| 104 |
– |
logical, save :: SIM_uses_Quadrupoles |
| 105 |
– |
logical, save :: SIM_uses_Sticky |
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– |
logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
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– |
logical, save :: SIM_uses_Shapes |
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– |
logical, save :: SIM_uses_FLARB |
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logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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– |
logical, save :: SIM_uses_molecular_cutoffs |
| 102 |
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|
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< |
real(kind=dp), save :: rlist, rlistsq |
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> |
integer, save :: corrMethod |
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|
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public :: init_FF |
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+ |
public :: setDefaultCutoffs |
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public :: do_force_loop |
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< |
public :: setRlistDF |
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> |
public :: createInteractionHash |
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> |
public :: createGtypeCutoffMap |
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> |
public :: getStickyCut |
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> |
public :: getStickyPowerCut |
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> |
public :: getGayBerneCut |
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> |
public :: getEAMCut |
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> |
public :: getShapeCut |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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+ |
|
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+ |
!! Variables for cutoff mapping and interaction mapping |
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! Bit hash to determine pair-pair interactions. |
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+ |
integer, dimension(:,:), allocatable :: InteractionHash |
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+ |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
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+ |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
| 128 |
+ |
integer, dimension(:), allocatable :: groupToGtype |
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+ |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
| 130 |
+ |
type ::gtypeCutoffs |
| 131 |
+ |
real(kind=dp) :: rcut |
| 132 |
+ |
real(kind=dp) :: rcutsq |
| 133 |
+ |
real(kind=dp) :: rlistsq |
| 134 |
+ |
end type gtypeCutoffs |
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+ |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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< |
type :: Properties |
| 138 |
< |
logical :: is_Directional = .false. |
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< |
logical :: is_LennardJones = .false. |
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< |
logical :: is_Electrostatic = .false. |
| 133 |
< |
logical :: is_Charge = .false. |
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< |
logical :: is_Dipole = .false. |
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< |
logical :: is_Quadrupole = .false. |
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< |
logical :: is_Sticky = .false. |
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< |
logical :: is_GayBerne = .false. |
| 138 |
< |
logical :: is_EAM = .false. |
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< |
logical :: is_Shape = .false. |
| 140 |
< |
logical :: is_FLARB = .false. |
| 141 |
< |
end type Properties |
| 142 |
< |
|
| 143 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
| 144 |
< |
|
| 137 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
| 138 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
| 139 |
> |
|
| 140 |
|
contains |
| 141 |
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|
| 142 |
< |
subroutine setRlistDF( this_rlist ) |
| 148 |
< |
|
| 149 |
< |
real(kind=dp) :: this_rlist |
| 150 |
< |
|
| 151 |
< |
rlist = this_rlist |
| 152 |
< |
rlistsq = rlist * rlist |
| 153 |
< |
|
| 154 |
< |
haveRlist = .true. |
| 155 |
< |
|
| 156 |
< |
end subroutine setRlistDF |
| 157 |
< |
|
| 158 |
< |
subroutine createPropertyMap(status) |
| 142 |
> |
subroutine createInteractionHash(status) |
| 143 |
|
integer :: nAtypes |
| 144 |
< |
integer :: status |
| 144 |
> |
integer, intent(out) :: status |
| 145 |
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integer :: i |
| 146 |
< |
logical :: thisProperty |
| 147 |
< |
real (kind=DP) :: thisDPproperty |
| 146 |
> |
integer :: j |
| 147 |
> |
integer :: iHash |
| 148 |
> |
!! Test Types |
| 149 |
> |
logical :: i_is_LJ |
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> |
logical :: i_is_Elect |
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> |
logical :: i_is_Sticky |
| 152 |
> |
logical :: i_is_StickyP |
| 153 |
> |
logical :: i_is_GB |
| 154 |
> |
logical :: i_is_EAM |
| 155 |
> |
logical :: i_is_Shape |
| 156 |
> |
logical :: j_is_LJ |
| 157 |
> |
logical :: j_is_Elect |
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> |
logical :: j_is_Sticky |
| 159 |
> |
logical :: j_is_StickyP |
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> |
logical :: j_is_GB |
| 161 |
> |
logical :: j_is_EAM |
| 162 |
> |
logical :: j_is_Shape |
| 163 |
> |
real(kind=dp) :: myRcut |
| 164 |
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|
| 165 |
< |
status = 0 |
| 165 |
> |
status = 0 |
| 166 |
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|
| 167 |
+ |
if (.not. associated(atypes)) then |
| 168 |
+ |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
| 169 |
+ |
status = -1 |
| 170 |
+ |
return |
| 171 |
+ |
endif |
| 172 |
+ |
|
| 173 |
|
nAtypes = getSize(atypes) |
| 174 |
< |
|
| 174 |
> |
|
| 175 |
|
if (nAtypes == 0) then |
| 176 |
|
status = -1 |
| 177 |
|
return |
| 178 |
|
end if |
| 179 |
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|
| 180 |
< |
if (.not. allocated(PropertyMap)) then |
| 181 |
< |
allocate(PropertyMap(nAtypes)) |
| 180 |
> |
if (.not. allocated(InteractionHash)) then |
| 181 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
| 182 |
|
endif |
| 183 |
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|
| 184 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
| 185 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
| 186 |
+ |
endif |
| 187 |
+ |
|
| 188 |
|
do i = 1, nAtypes |
| 189 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
| 190 |
< |
PropertyMap(i)%is_Directional = thisProperty |
| 189 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 190 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 191 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 192 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 193 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 194 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 195 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 196 |
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|
| 197 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 183 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
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> |
do j = i, nAtypes |
| 198 |
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|
| 199 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
| 200 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
| 199 |
> |
iHash = 0 |
| 200 |
> |
myRcut = 0.0_dp |
| 201 |
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|
| 202 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 203 |
< |
PropertyMap(i)%is_Charge = thisProperty |
| 202 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
| 203 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
| 204 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
| 205 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
| 206 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
| 207 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
| 208 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
| 209 |
|
|
| 210 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 211 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
| 210 |
> |
if (i_is_LJ .and. j_is_LJ) then |
| 211 |
> |
iHash = ior(iHash, LJ_PAIR) |
| 212 |
> |
endif |
| 213 |
> |
|
| 214 |
> |
if (i_is_Elect .and. j_is_Elect) then |
| 215 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
| 216 |
> |
endif |
| 217 |
> |
|
| 218 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
| 219 |
> |
iHash = ior(iHash, STICKY_PAIR) |
| 220 |
> |
endif |
| 221 |
|
|
| 222 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
| 223 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
| 222 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
| 223 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
| 224 |
> |
endif |
| 225 |
|
|
| 226 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 227 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
| 226 |
> |
if (i_is_EAM .and. j_is_EAM) then |
| 227 |
> |
iHash = ior(iHash, EAM_PAIR) |
| 228 |
> |
endif |
| 229 |
|
|
| 230 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 231 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
| 230 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
| 231 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
| 232 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
| 233 |
|
|
| 234 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 235 |
< |
PropertyMap(i)%is_EAM = thisProperty |
| 234 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
| 235 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
| 236 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
| 237 |
|
|
| 206 |
– |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
| 207 |
– |
PropertyMap(i)%is_Shape = thisProperty |
| 238 |
|
|
| 239 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
| 240 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
| 239 |
> |
InteractionHash(i,j) = iHash |
| 240 |
> |
InteractionHash(j,i) = iHash |
| 241 |
> |
|
| 242 |
> |
end do |
| 243 |
> |
|
| 244 |
|
end do |
| 245 |
|
|
| 246 |
< |
havePropertyMap = .true. |
| 246 |
> |
haveInteractionHash = .true. |
| 247 |
> |
end subroutine createInteractionHash |
| 248 |
|
|
| 249 |
< |
end subroutine createPropertyMap |
| 249 |
> |
subroutine createGtypeCutoffMap(stat) |
| 250 |
> |
|
| 251 |
> |
integer, intent(out), optional :: stat |
| 252 |
> |
logical :: i_is_LJ |
| 253 |
> |
logical :: i_is_Elect |
| 254 |
> |
logical :: i_is_Sticky |
| 255 |
> |
logical :: i_is_StickyP |
| 256 |
> |
logical :: i_is_GB |
| 257 |
> |
logical :: i_is_EAM |
| 258 |
> |
logical :: i_is_Shape |
| 259 |
> |
|
| 260 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
| 261 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
| 262 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
| 263 |
> |
real(kind=dp) :: biggestAtypeCutoff |
| 264 |
> |
|
| 265 |
> |
stat = 0 |
| 266 |
> |
if (.not. haveInteractionHash) then |
| 267 |
> |
call createInteractionHash(myStatus) |
| 268 |
> |
if (myStatus .ne. 0) then |
| 269 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 270 |
> |
stat = -1 |
| 271 |
> |
return |
| 272 |
> |
endif |
| 273 |
> |
endif |
| 274 |
> |
|
| 275 |
> |
nAtypes = getSize(atypes) |
| 276 |
> |
|
| 277 |
> |
do i = 1, nAtypes |
| 278 |
> |
if (SimHasAtype(i)) then |
| 279 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 280 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 281 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 282 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 283 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 284 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 285 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 286 |
> |
|
| 287 |
> |
if (i_is_LJ) then |
| 288 |
> |
thisRcut = getSigma(i) * 2.5_dp |
| 289 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 290 |
> |
endif |
| 291 |
> |
if (i_is_Elect) then |
| 292 |
> |
thisRcut = defaultRcut |
| 293 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 294 |
> |
endif |
| 295 |
> |
if (i_is_Sticky) then |
| 296 |
> |
thisRcut = getStickyCut(i) |
| 297 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 298 |
> |
endif |
| 299 |
> |
if (i_is_StickyP) then |
| 300 |
> |
thisRcut = getStickyPowerCut(i) |
| 301 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 302 |
> |
endif |
| 303 |
> |
if (i_is_GB) then |
| 304 |
> |
thisRcut = getGayBerneCut(i) |
| 305 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 306 |
> |
endif |
| 307 |
> |
if (i_is_EAM) then |
| 308 |
> |
thisRcut = getEAMCut(i) |
| 309 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 310 |
> |
endif |
| 311 |
> |
if (i_is_Shape) then |
| 312 |
> |
thisRcut = getShapeCut(i) |
| 313 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 314 |
> |
endif |
| 315 |
> |
|
| 316 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
| 317 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
| 318 |
> |
endif |
| 319 |
> |
endif |
| 320 |
> |
enddo |
| 321 |
> |
|
| 322 |
> |
nGroupTypes = 0 |
| 323 |
> |
|
| 324 |
> |
istart = 1 |
| 325 |
> |
#ifdef IS_MPI |
| 326 |
> |
iend = nGroupsInRow |
| 327 |
> |
#else |
| 328 |
> |
iend = nGroups |
| 329 |
> |
#endif |
| 330 |
> |
|
| 331 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 332 |
> |
|
| 333 |
> |
!! first we do a single loop over the cutoff groups to find the largest cutoff for any atypes |
| 334 |
> |
!! present in this group. We also create gtypes at this point. |
| 335 |
> |
tol = 1.0d-6 |
| 336 |
> |
|
| 337 |
> |
do i = istart, iend |
| 338 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 339 |
> |
groupMaxCutoff(i) = 0.0_dp |
| 340 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 341 |
> |
atom1 = groupListRow(ia) |
| 342 |
> |
#ifdef IS_MPI |
| 343 |
> |
me_i = atid_row(atom1) |
| 344 |
> |
#else |
| 345 |
> |
me_i = atid(atom1) |
| 346 |
> |
#endif |
| 347 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 348 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 349 |
> |
endif |
| 350 |
> |
enddo |
| 351 |
> |
if (nGroupTypes.eq.0) then |
| 352 |
> |
nGroupTypes = nGroupTypes + 1 |
| 353 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 354 |
> |
groupToGtype(i) = nGroupTypes |
| 355 |
> |
else |
| 356 |
> |
do g = 1, nGroupTypes |
| 357 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
| 358 |
> |
nGroupTypes = nGroupTypes + 1 |
| 359 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 360 |
> |
groupToGtype(i) = nGroupTypes |
| 361 |
> |
else |
| 362 |
> |
groupToGtype(i) = g |
| 363 |
> |
endif |
| 364 |
> |
enddo |
| 365 |
> |
endif |
| 366 |
> |
enddo |
| 367 |
> |
|
| 368 |
> |
!! allocate the gtypeCutoffMap here. |
| 369 |
> |
|
| 370 |
> |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 371 |
> |
!! map between groups of two types |
| 372 |
> |
|
| 373 |
> |
do i = 1, nGroupTypes |
| 374 |
> |
do j = 1, nGroupTypes |
| 375 |
> |
|
| 376 |
> |
select case(cutoffPolicy) |
| 377 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
| 378 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
| 379 |
> |
case(MIX_CUTOFF_POLICY) |
| 380 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 381 |
> |
case(MAX_CUTOFF_POLICY) |
| 382 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 383 |
> |
case default |
| 384 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 385 |
> |
return |
| 386 |
> |
end select |
| 387 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 388 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 389 |
> |
skin = defaultRlist - defaultRcut |
| 390 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 391 |
> |
enddo |
| 392 |
> |
enddo |
| 393 |
> |
|
| 394 |
> |
haveGtypeCutoffMap = .true. |
| 395 |
> |
end subroutine createGtypeCutoffMap |
| 396 |
|
|
| 397 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 398 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 399 |
+ |
integer, intent(in) :: cutPolicy |
| 400 |
+ |
|
| 401 |
+ |
defaultRcut = defRcut |
| 402 |
+ |
defaultRsw = defRsw |
| 403 |
+ |
defaultRlist = defRlist |
| 404 |
+ |
cutoffPolicy = cutPolicy |
| 405 |
+ |
end subroutine setDefaultCutoffs |
| 406 |
+ |
|
| 407 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
| 408 |
+ |
|
| 409 |
+ |
integer, intent(in) :: cutPolicy |
| 410 |
+ |
cutoffPolicy = cutPolicy |
| 411 |
+ |
call createGtypeCutoffMap() |
| 412 |
+ |
|
| 413 |
+ |
end subroutine setCutoffPolicy |
| 414 |
+ |
|
| 415 |
+ |
|
| 416 |
|
subroutine setSimVariables() |
| 417 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 219 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
| 220 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
| 221 |
– |
SIM_uses_Charges = SimUsesCharges() |
| 222 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
| 223 |
– |
SIM_uses_Sticky = SimUsesSticky() |
| 224 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
| 418 |
|
SIM_uses_EAM = SimUsesEAM() |
| 226 |
– |
SIM_uses_Shapes = SimUsesShapes() |
| 227 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
| 419 |
|
SIM_uses_RF = SimUsesRF() |
| 420 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 421 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 433 |
|
|
| 434 |
|
error = 0 |
| 435 |
|
|
| 436 |
< |
if (.not. havePropertyMap) then |
| 436 |
> |
if (.not. haveInteractionHash) then |
| 437 |
> |
myStatus = 0 |
| 438 |
> |
call createInteractionHash(myStatus) |
| 439 |
> |
if (myStatus .ne. 0) then |
| 440 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 441 |
> |
error = -1 |
| 442 |
> |
return |
| 443 |
> |
endif |
| 444 |
> |
endif |
| 445 |
|
|
| 446 |
< |
myStatus = 0 |
| 447 |
< |
|
| 448 |
< |
call createPropertyMap(myStatus) |
| 250 |
< |
|
| 446 |
> |
if (.not. haveGtypeCutoffMap) then |
| 447 |
> |
myStatus = 0 |
| 448 |
> |
call createGtypeCutoffMap(myStatus) |
| 449 |
|
if (myStatus .ne. 0) then |
| 450 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
| 450 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
| 451 |
|
error = -1 |
| 452 |
|
return |
| 453 |
|
endif |
| 486 |
|
end subroutine doReadyCheck |
| 487 |
|
|
| 488 |
|
|
| 489 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 489 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
| 490 |
|
|
| 491 |
< |
logical, intent(in) :: use_RF_c |
| 492 |
< |
|
| 491 |
> |
logical, intent(in) :: use_RF |
| 492 |
> |
logical, intent(in) :: use_UW |
| 493 |
> |
logical, intent(in) :: use_DW |
| 494 |
|
integer, intent(out) :: thisStat |
| 495 |
|
integer :: my_status, nMatches |
| 496 |
+ |
integer :: corrMethod |
| 497 |
|
integer, pointer :: MatchList(:) => null() |
| 498 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
| 499 |
|
|
| 501 |
|
thisStat = 0 |
| 502 |
|
|
| 503 |
|
!! Fortran's version of a cast: |
| 504 |
< |
FF_uses_RF = use_RF_c |
| 504 |
> |
FF_uses_RF = use_RF |
| 505 |
|
|
| 506 |
+ |
!! set the electrostatic correction method |
| 507 |
+ |
if (use_UW) then |
| 508 |
+ |
corrMethod = 1 |
| 509 |
+ |
elseif (use_DW) then |
| 510 |
+ |
corrMethod = 2 |
| 511 |
+ |
else |
| 512 |
+ |
corrMethod = 0 |
| 513 |
+ |
endif |
| 514 |
+ |
|
| 515 |
|
!! init_FF is called *after* all of the atom types have been |
| 516 |
|
!! defined in atype_module using the new_atype subroutine. |
| 517 |
|
!! |
| 519 |
|
!! interactions are used by the force field. |
| 520 |
|
|
| 521 |
|
FF_uses_DirectionalAtoms = .false. |
| 313 |
– |
FF_uses_LennardJones = .false. |
| 314 |
– |
FF_uses_Electrostatics = .false. |
| 315 |
– |
FF_uses_Charges = .false. |
| 522 |
|
FF_uses_Dipoles = .false. |
| 317 |
– |
FF_uses_Sticky = .false. |
| 523 |
|
FF_uses_GayBerne = .false. |
| 524 |
|
FF_uses_EAM = .false. |
| 320 |
– |
FF_uses_Shapes = .false. |
| 321 |
– |
FF_uses_FLARB = .false. |
| 525 |
|
|
| 526 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 527 |
|
nMatches, MatchList) |
| 528 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
| 529 |
|
|
| 327 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 328 |
– |
nMatches, MatchList) |
| 329 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
| 330 |
– |
|
| 331 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
| 332 |
– |
nMatches, MatchList) |
| 333 |
– |
if (nMatches .gt. 0) then |
| 334 |
– |
FF_uses_Electrostatics = .true. |
| 335 |
– |
endif |
| 336 |
– |
|
| 337 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
| 338 |
– |
nMatches, MatchList) |
| 339 |
– |
if (nMatches .gt. 0) then |
| 340 |
– |
FF_uses_Charges = .true. |
| 341 |
– |
FF_uses_Electrostatics = .true. |
| 342 |
– |
endif |
| 343 |
– |
|
| 530 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 531 |
|
nMatches, MatchList) |
| 532 |
< |
if (nMatches .gt. 0) then |
| 533 |
< |
FF_uses_Dipoles = .true. |
| 348 |
< |
FF_uses_Electrostatics = .true. |
| 349 |
< |
FF_uses_DirectionalAtoms = .true. |
| 350 |
< |
endif |
| 351 |
< |
|
| 352 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
| 353 |
< |
nMatches, MatchList) |
| 354 |
< |
if (nMatches .gt. 0) then |
| 355 |
< |
FF_uses_Quadrupoles = .true. |
| 356 |
< |
FF_uses_Electrostatics = .true. |
| 357 |
< |
FF_uses_DirectionalAtoms = .true. |
| 358 |
< |
endif |
| 359 |
< |
|
| 360 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 361 |
< |
MatchList) |
| 362 |
< |
if (nMatches .gt. 0) then |
| 363 |
< |
FF_uses_Sticky = .true. |
| 364 |
< |
FF_uses_DirectionalAtoms = .true. |
| 365 |
< |
endif |
| 366 |
< |
|
| 532 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
| 533 |
> |
|
| 534 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 535 |
|
nMatches, MatchList) |
| 536 |
< |
if (nMatches .gt. 0) then |
| 370 |
< |
FF_uses_GayBerne = .true. |
| 371 |
< |
FF_uses_DirectionalAtoms = .true. |
| 372 |
< |
endif |
| 536 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
| 537 |
|
|
| 538 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 539 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 540 |
|
|
| 377 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 378 |
– |
nMatches, MatchList) |
| 379 |
– |
if (nMatches .gt. 0) then |
| 380 |
– |
FF_uses_Shapes = .true. |
| 381 |
– |
FF_uses_DirectionalAtoms = .true. |
| 382 |
– |
endif |
| 541 |
|
|
| 384 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 385 |
– |
nMatches, MatchList) |
| 386 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 387 |
– |
|
| 388 |
– |
!! Assume sanity (for the sake of argument) |
| 542 |
|
haveSaneForceField = .true. |
| 543 |
|
|
| 544 |
|
!! check to make sure the FF_uses_RF setting makes sense |
| 545 |
|
|
| 546 |
< |
if (FF_uses_dipoles) then |
| 546 |
> |
if (FF_uses_Dipoles) then |
| 547 |
|
if (FF_uses_RF) then |
| 548 |
|
dielect = getDielect() |
| 549 |
|
call initialize_rf(dielect) |
| 557 |
|
endif |
| 558 |
|
endif |
| 559 |
|
|
| 407 |
– |
!sticky module does not contain check_sticky_FF anymore |
| 408 |
– |
!if (FF_uses_sticky) then |
| 409 |
– |
! call check_sticky_FF(my_status) |
| 410 |
– |
! if (my_status /= 0) then |
| 411 |
– |
! thisStat = -1 |
| 412 |
– |
! haveSaneForceField = .false. |
| 413 |
– |
! return |
| 414 |
– |
! end if |
| 415 |
– |
!endif |
| 416 |
– |
|
| 560 |
|
if (FF_uses_EAM) then |
| 561 |
|
call init_EAM_FF(my_status) |
| 562 |
|
if (my_status /= 0) then |
| 574 |
|
haveSaneForceField = .false. |
| 575 |
|
return |
| 576 |
|
endif |
| 434 |
– |
endif |
| 435 |
– |
|
| 436 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 577 |
|
endif |
| 578 |
|
|
| 579 |
|
if (.not. haveNeighborList) then |
| 639 |
|
integer :: localError |
| 640 |
|
integer :: propPack_i, propPack_j |
| 641 |
|
integer :: loopStart, loopEnd, loop |
| 642 |
< |
|
| 642 |
> |
integer :: iHash |
| 643 |
|
real(kind=dp) :: listSkin = 1.0 |
| 644 |
|
|
| 645 |
|
!! initialize local variables |
| 758 |
|
endif |
| 759 |
|
|
| 760 |
|
#ifdef IS_MPI |
| 761 |
+ |
me_j = atid_col(j) |
| 762 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 763 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 764 |
|
#else |
| 765 |
+ |
me_j = atid(j) |
| 766 |
|
call get_interatomic_vector(q_group(:,i), & |
| 767 |
|
q_group(:,j), d_grp, rgrpsq) |
| 768 |
|
#endif |
| 769 |
|
|
| 770 |
< |
if (rgrpsq < rlistsq) then |
| 770 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 771 |
|
if (update_nlist) then |
| 772 |
|
nlist = nlist + 1 |
| 773 |
|
|
| 985 |
|
#else |
| 986 |
|
me_i = atid(i) |
| 987 |
|
#endif |
| 988 |
< |
|
| 989 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
| 988 |
> |
iHash = InteractionHash(me_i,me_j) |
| 989 |
> |
|
| 990 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 991 |
|
|
| 992 |
|
mu_i = getDipoleMoment(me_i) |
| 993 |
|
|
| 1051 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1052 |
|
real ( kind = dp ) :: r |
| 1053 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 1054 |
+ |
real ( kind = dp ) :: ebalance |
| 1055 |
|
integer :: me_i, me_j |
| 1056 |
|
|
| 1057 |
+ |
integer :: iHash |
| 1058 |
+ |
|
| 1059 |
|
r = sqrt(rijsq) |
| 1060 |
|
vpair = 0.0d0 |
| 1061 |
|
fpair(1:3) = 0.0d0 |
| 1068 |
|
me_j = atid(j) |
| 1069 |
|
#endif |
| 1070 |
|
|
| 1071 |
< |
! write(*,*) i, j, me_i, me_j |
| 1071 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1072 |
|
|
| 1073 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
| 1073 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1074 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1075 |
> |
endif |
| 1076 |
> |
|
| 1077 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1078 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1079 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
| 1080 |
|
|
| 1081 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
| 930 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
| 931 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 932 |
< |
endif |
| 1081 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1082 |
|
|
| 1083 |
< |
endif |
| 1084 |
< |
|
| 1085 |
< |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
| 937 |
< |
|
| 938 |
< |
if (PropertyMap(me_i)%is_Electrostatic .and. & |
| 939 |
< |
PropertyMap(me_j)%is_Electrostatic) then |
| 940 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 941 |
< |
pot, eFrame, f, t, do_pot) |
| 942 |
< |
endif |
| 943 |
< |
|
| 944 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 945 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 946 |
< |
PropertyMap(me_j)%is_Dipole) then |
| 947 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 948 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 949 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 950 |
< |
endif |
| 951 |
< |
endif |
| 1083 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1084 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1085 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1086 |
|
endif |
| 1087 |
+ |
|
| 1088 |
|
endif |
| 1089 |
|
|
| 1090 |
+ |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1091 |
+ |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1092 |
+ |
pot, A, f, t, do_pot) |
| 1093 |
+ |
endif |
| 1094 |
|
|
| 1095 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 1096 |
< |
|
| 1097 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 959 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 960 |
< |
pot, A, f, t, do_pot) |
| 961 |
< |
endif |
| 962 |
< |
|
| 1095 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1096 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1097 |
> |
pot, A, f, t, do_pot) |
| 1098 |
|
endif |
| 1099 |
|
|
| 1100 |
< |
|
| 1101 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 1102 |
< |
|
| 1103 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 1104 |
< |
PropertyMap(me_j)%is_GayBerne) then |
| 1105 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1106 |
< |
pot, A, f, t, do_pot) |
| 1107 |
< |
endif |
| 973 |
< |
|
| 1100 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1101 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1102 |
> |
pot, A, f, t, do_pot) |
| 1103 |
> |
endif |
| 1104 |
> |
|
| 1105 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1106 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1107 |
> |
! pot, A, f, t, do_pot) |
| 1108 |
|
endif |
| 1109 |
|
|
| 1110 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1111 |
< |
|
| 1112 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 979 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 980 |
< |
do_pot) |
| 981 |
< |
endif |
| 982 |
< |
|
| 1110 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1111 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1112 |
> |
do_pot) |
| 1113 |
|
endif |
| 1114 |
|
|
| 1115 |
< |
|
| 1116 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
| 1117 |
< |
|
| 988 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
| 989 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
| 990 |
< |
PropertyMap(me_j)%is_Shape ) then |
| 991 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 992 |
< |
pot, A, f, t, do_pot) |
| 993 |
< |
endif |
| 994 |
< |
if ( (PropertyMap(me_i)%is_Shape .and. & |
| 995 |
< |
PropertyMap(me_j)%is_LennardJones) .or. & |
| 996 |
< |
(PropertyMap(me_i)%is_LennardJones .and. & |
| 997 |
< |
PropertyMap(me_j)%is_Shape) ) then |
| 998 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 999 |
< |
pot, A, f, t, do_pot) |
| 1000 |
< |
endif |
| 1115 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1116 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1117 |
> |
pot, A, f, t, do_pot) |
| 1118 |
|
endif |
| 1119 |
|
|
| 1120 |
+ |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1121 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1122 |
+ |
pot, A, f, t, do_pot) |
| 1123 |
+ |
endif |
| 1124 |
+ |
|
| 1125 |
|
end subroutine do_pair |
| 1126 |
|
|
| 1127 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1139 |
|
real ( kind = dp ) :: r, rc |
| 1140 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1141 |
|
|
| 1142 |
< |
logical :: is_EAM_i, is_EAM_j |
| 1021 |
< |
|
| 1022 |
< |
integer :: me_i, me_j |
| 1023 |
< |
|
| 1024 |
< |
|
| 1025 |
< |
r = sqrt(rijsq) |
| 1026 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 1027 |
< |
rc = sqrt(rcijsq) |
| 1028 |
< |
else |
| 1029 |
< |
rc = r |
| 1030 |
< |
endif |
| 1031 |
< |
|
| 1142 |
> |
integer :: me_i, me_j, iHash |
| 1143 |
|
|
| 1144 |
|
#ifdef IS_MPI |
| 1145 |
|
me_i = atid_row(i) |
| 1149 |
|
me_j = atid(j) |
| 1150 |
|
#endif |
| 1151 |
|
|
| 1152 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1152 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1153 |
|
|
| 1154 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 1154 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1155 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1045 |
– |
|
| 1156 |
|
endif |
| 1157 |
< |
|
| 1157 |
> |
|
| 1158 |
|
end subroutine do_prepair |
| 1159 |
|
|
| 1160 |
|
|
| 1348 |
|
|
| 1349 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1350 |
|
logical :: doesit |
| 1351 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1242 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
| 1243 |
< |
FF_uses_GayBerne .or. FF_uses_Shapes |
| 1351 |
> |
doesit = FF_uses_DirectionalAtoms |
| 1352 |
|
end function FF_UsesDirectionalAtoms |
| 1353 |
|
|
| 1354 |
|
function FF_RequiresPrepairCalc() result(doesit) |
