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| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
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!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.44 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.45 2004-01-06 18:54:57 chuckv Exp $, $Date: 2004-01-06 18:54:57 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $ |
| 8 |
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module do_Forces |
| 10 |
|
use force_globals |
| 30 |
|
#define __FORTRAN90 |
| 31 |
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#include "fForceField.h" |
| 32 |
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|
| 33 |
< |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
| 33 |
> |
logical, save :: haveRlist = .false. |
| 34 |
> |
logical, save :: haveNeighborList = .false. |
| 35 |
|
logical, save :: havePolicies = .false. |
| 36 |
+ |
logical, save :: haveSIMvariables = .false. |
| 37 |
+ |
logical, save :: havePropertyMap = .false. |
| 38 |
+ |
logical, save :: haveSaneForceField = .false. |
| 39 |
|
logical, save :: FF_uses_LJ |
| 40 |
|
logical, save :: FF_uses_sticky |
| 41 |
|
logical, save :: FF_uses_dipoles |
| 42 |
|
logical, save :: FF_uses_RF |
| 43 |
|
logical, save :: FF_uses_GB |
| 44 |
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logical, save :: FF_uses_EAM |
| 45 |
+ |
logical, save :: SIM_uses_LJ |
| 46 |
+ |
logical, save :: SIM_uses_sticky |
| 47 |
+ |
logical, save :: SIM_uses_dipoles |
| 48 |
+ |
logical, save :: SIM_uses_RF |
| 49 |
+ |
logical, save :: SIM_uses_GB |
| 50 |
+ |
logical, save :: SIM_uses_EAM |
| 51 |
+ |
logical, save :: SIM_requires_postpair_calc |
| 52 |
+ |
logical, save :: SIM_requires_prepair_calc |
| 53 |
+ |
logical, save :: SIM_uses_directional_atoms |
| 54 |
+ |
logical, save :: SIM_uses_PBC |
| 55 |
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|
| 56 |
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real(kind=dp), save :: rlist, rlistsq |
| 57 |
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|
| 59 |
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public :: do_force_loop |
| 60 |
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public :: setRlistDF |
| 61 |
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|
| 62 |
+ |
|
| 63 |
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#ifdef PROFILE |
| 64 |
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public :: getforcetime |
| 65 |
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real, save :: forceTime = 0 |
| 67 |
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integer :: nLoops |
| 68 |
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#endif |
| 69 |
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|
| 70 |
< |
logical, allocatable :: propertyMapI(:,:) |
| 71 |
< |
logical, allocatable :: propertyMapJ(:,:) |
| 70 |
> |
type :: Properties |
| 71 |
> |
logical :: is_lj = .false. |
| 72 |
> |
logical :: is_sticky = .false. |
| 73 |
> |
logical :: is_dp = .false. |
| 74 |
> |
logical :: is_gb = .false. |
| 75 |
> |
logical :: is_eam = .false. |
| 76 |
> |
real(kind=DP) :: dipole_moment = 0.0_DP |
| 77 |
> |
end type Properties |
| 78 |
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|
| 79 |
+ |
type(Properties), dimension(:),allocatable :: PropertyMap |
| 80 |
+ |
|
| 81 |
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contains |
| 82 |
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|
| 83 |
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subroutine setRlistDF( this_rlist ) |
| 88 |
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rlistsq = rlist * rlist |
| 89 |
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|
| 90 |
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haveRlist = .true. |
| 68 |
– |
if( havePolicies ) do_forces_initialized = .true. |
| 91 |
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|
| 92 |
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end subroutine setRlistDF |
| 93 |
+ |
|
| 94 |
+ |
subroutine createPropertyMap(status) |
| 95 |
+ |
integer :: nAtypes |
| 96 |
+ |
integer :: status |
| 97 |
+ |
integer :: i |
| 98 |
+ |
logical :: thisProperty |
| 99 |
+ |
real (kind=DP) :: thisDPproperty |
| 100 |
+ |
|
| 101 |
+ |
status = 0 |
| 102 |
+ |
|
| 103 |
+ |
nAtypes = getSize(atypes) |
| 104 |
+ |
|
| 105 |
+ |
if (nAtypes == 0) then |
| 106 |
+ |
status = -1 |
| 107 |
+ |
return |
| 108 |
+ |
end if |
| 109 |
+ |
|
| 110 |
+ |
if (.not. allocated(PropertyMap)) then |
| 111 |
+ |
allocate(PropertyMap(nAtypes)) |
| 112 |
+ |
endif |
| 113 |
+ |
|
| 114 |
+ |
do i = 1, nAtypes |
| 115 |
+ |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
| 116 |
+ |
PropertyMap(i)%is_LJ = thisProperty |
| 117 |
+ |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 118 |
+ |
PropertyMap(i)%is_DP = thisProperty |
| 119 |
+ |
|
| 120 |
+ |
if (thisProperty) then |
| 121 |
+ |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
| 122 |
+ |
PropertyMap(i)%dipole_moment = thisDPproperty |
| 123 |
+ |
endif |
| 124 |
+ |
|
| 125 |
+ |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 126 |
+ |
PropertyMap(i)%is_Sticky = thisProperty |
| 127 |
+ |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
| 128 |
+ |
PropertyMap(i)%is_GB = thisProperty |
| 129 |
+ |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 130 |
+ |
PropertyMap(i)%is_EAM = thisProperty |
| 131 |
+ |
end do |
| 132 |
+ |
|
| 133 |
+ |
havePropertyMap = .true. |
| 134 |
+ |
|
| 135 |
+ |
end subroutine createPropertyMap |
| 136 |
+ |
|
| 137 |
+ |
subroutine setSimVariables() |
| 138 |
+ |
SIM_uses_LJ = SimUsesLJ() |
| 139 |
+ |
SIM_uses_sticky = SimUsesSticky() |
| 140 |
+ |
SIM_uses_dipoles = SimUsesDipoles() |
| 141 |
+ |
SIM_uses_RF = SimUsesRF() |
| 142 |
+ |
SIM_uses_GB = SimUsesGB() |
| 143 |
+ |
SIM_uses_EAM = SimUsesEAM() |
| 144 |
+ |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 145 |
+ |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 146 |
+ |
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
| 147 |
+ |
SIM_uses_PBC = SimUsesPBC() |
| 148 |
+ |
|
| 149 |
+ |
haveSIMvariables = .true. |
| 150 |
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|
| 151 |
+ |
return |
| 152 |
+ |
end subroutine setSimVariables |
| 153 |
+ |
|
| 154 |
+ |
subroutine doReadyCheck(error) |
| 155 |
+ |
integer, intent(out) :: error |
| 156 |
+ |
|
| 157 |
+ |
integer :: myStatus |
| 158 |
+ |
|
| 159 |
+ |
error = 0 |
| 160 |
+ |
|
| 161 |
+ |
if (.not. havePropertyMap) then |
| 162 |
+ |
|
| 163 |
+ |
myStatus = 0 |
| 164 |
+ |
|
| 165 |
+ |
call createPropertyMap(myStatus) |
| 166 |
+ |
|
| 167 |
+ |
if (myStatus .ne. 0) then |
| 168 |
+ |
write(default_error, *) 'createPropertyMap failed in do_Forces!' |
| 169 |
+ |
error = -1 |
| 170 |
+ |
return |
| 171 |
+ |
endif |
| 172 |
+ |
endif |
| 173 |
+ |
|
| 174 |
+ |
if (.not. haveSIMvariables) then |
| 175 |
+ |
call setSimVariables() |
| 176 |
+ |
endif |
| 177 |
+ |
|
| 178 |
+ |
if (.not. haveRlist) then |
| 179 |
+ |
write(default_error, *) 'rList has not been set in do_Forces!' |
| 180 |
+ |
error = -1 |
| 181 |
+ |
return |
| 182 |
+ |
endif |
| 183 |
+ |
|
| 184 |
+ |
if (SIM_uses_LJ .and. FF_uses_LJ) then |
| 185 |
+ |
if (.not. havePolicies) then |
| 186 |
+ |
write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' |
| 187 |
+ |
error = -1 |
| 188 |
+ |
return |
| 189 |
+ |
endif |
| 190 |
+ |
endif |
| 191 |
+ |
|
| 192 |
+ |
if (.not. haveNeighborList) then |
| 193 |
+ |
write(default_error, *) 'neighbor list has not been initialized in do_Forces!' |
| 194 |
+ |
error = -1 |
| 195 |
+ |
return |
| 196 |
+ |
end if |
| 197 |
+ |
|
| 198 |
+ |
if (.not. haveSaneForceField) then |
| 199 |
+ |
write(default_error, *) 'Force Field is not sane in do_Forces!' |
| 200 |
+ |
error = -1 |
| 201 |
+ |
return |
| 202 |
+ |
end if |
| 203 |
+ |
|
| 204 |
+ |
#ifdef IS_MPI |
| 205 |
+ |
if (.not. isMPISimSet()) then |
| 206 |
+ |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 207 |
+ |
error = -1 |
| 208 |
+ |
return |
| 209 |
+ |
endif |
| 210 |
+ |
#endif |
| 211 |
+ |
return |
| 212 |
+ |
end subroutine doReadyCheck |
| 213 |
+ |
|
| 214 |
+ |
|
| 215 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 216 |
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|
| 217 |
|
integer, intent(in) :: LJMIXPOLICY |
| 256 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 257 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 258 |
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|
| 259 |
+ |
!! Assume sanity (for the sake of argument) |
| 260 |
+ |
haveSaneForceField = .true. |
| 261 |
+ |
|
| 262 |
|
!! check to make sure the FF_uses_RF setting makes sense |
| 263 |
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|
| 264 |
|
if (FF_uses_dipoles) then |
| 270 |
|
if (FF_uses_RF) then |
| 271 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 272 |
|
thisStat = -1 |
| 273 |
+ |
haveSaneForceField = .false. |
| 274 |
|
return |
| 275 |
|
endif |
| 276 |
|
endif |
| 285 |
|
case default |
| 286 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
| 287 |
|
thisStat = -1 |
| 288 |
+ |
haveSaneForceField = .false. |
| 289 |
|
return |
| 290 |
|
end select |
| 291 |
|
if (my_status /= 0) then |
| 292 |
|
thisStat = -1 |
| 293 |
+ |
haveSaneForceField = .false. |
| 294 |
|
return |
| 295 |
|
end if |
| 296 |
+ |
havePolicies = .true. |
| 297 |
|
endif |
| 298 |
|
|
| 299 |
|
if (FF_uses_sticky) then |
| 300 |
|
call check_sticky_FF(my_status) |
| 301 |
|
if (my_status /= 0) then |
| 302 |
|
thisStat = -1 |
| 303 |
+ |
haveSaneForceField = .false. |
| 304 |
|
return |
| 305 |
|
end if |
| 306 |
|
endif |
| 309 |
|
if (FF_uses_EAM) then |
| 310 |
|
call init_EAM_FF(my_status) |
| 311 |
|
if (my_status /= 0) then |
| 312 |
< |
write(*,*) "init_EAM_FF returned a bad status" |
| 312 |
> |
write(default_error, *) "init_EAM_FF returned a bad status" |
| 313 |
|
thisStat = -1 |
| 314 |
+ |
haveSaneForceField = .false. |
| 315 |
|
return |
| 316 |
|
end if |
| 317 |
|
endif |
| 318 |
|
|
| 167 |
– |
|
| 168 |
– |
|
| 319 |
|
if (FF_uses_GB) then |
| 320 |
|
call check_gb_pair_FF(my_status) |
| 321 |
|
if (my_status .ne. 0) then |
| 322 |
|
thisStat = -1 |
| 323 |
+ |
haveSaneForceField = .false. |
| 324 |
|
return |
| 325 |
|
endif |
| 326 |
|
endif |
| 327 |
|
|
| 328 |
|
if (FF_uses_GB .and. FF_uses_LJ) then |
| 329 |
|
endif |
| 330 |
< |
if (.not. do_forces_initialized) then |
| 330 |
> |
if (.not. haveNeighborList) then |
| 331 |
|
!! Create neighbor lists |
| 332 |
|
call expandNeighborList(nLocal, my_status) |
| 333 |
|
if (my_Status /= 0) then |
| 335 |
|
thisStat = -1 |
| 336 |
|
return |
| 337 |
|
endif |
| 338 |
+ |
haveNeighborList = .true. |
| 339 |
|
endif |
| 340 |
|
|
| 189 |
– |
|
| 190 |
– |
havePolicies = .true. |
| 191 |
– |
if( haveRlist ) do_forces_initialized = .true. |
| 192 |
– |
|
| 341 |
|
end subroutine init_FF |
| 342 |
|
|
| 343 |
|
|
| 394 |
|
natoms = nlocal |
| 395 |
|
#endif |
| 396 |
|
|
| 397 |
< |
call check_initialization(localError) |
| 397 |
> |
call doReadyCheck(localError) |
| 398 |
|
if ( localError .ne. 0 ) then |
| 399 |
< |
call handleError("do_force_loop","Not Initialized") |
| 399 |
> |
call handleError("do_force_loop", "Not Initialized") |
| 400 |
|
error = -1 |
| 401 |
|
return |
| 402 |
|
end if |
| 404 |
|
|
| 405 |
|
do_pot = do_pot_c |
| 406 |
|
do_stress = do_stress_c |
| 259 |
– |
|
| 260 |
– |
|
| 261 |
– |
#ifdef IS_MPI |
| 262 |
– |
if (.not.allocated(propertyMapI)) then |
| 263 |
– |
allocate(propertyMapI(5,nrow)) |
| 264 |
– |
endif |
| 265 |
– |
|
| 266 |
– |
do i = 1, nrow |
| 267 |
– |
me_i = atid_row(i) |
| 268 |
– |
#else |
| 269 |
– |
if (.not.allocated(propertyMapI)) then |
| 270 |
– |
allocate(propertyMapI(5,nlocal)) |
| 271 |
– |
endif |
| 272 |
– |
|
| 273 |
– |
do i = 1, natoms |
| 274 |
– |
me_i = atid(i) |
| 275 |
– |
#endif |
| 276 |
– |
|
| 277 |
– |
propertyMapI(1:5,i) = .false. |
| 278 |
– |
|
| 279 |
– |
call getElementProperty(atypes, me_i, "propertyPack", propPack_i) |
| 280 |
– |
|
| 281 |
– |
! unpack the properties |
| 282 |
– |
|
| 283 |
– |
if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
| 284 |
– |
propertyMapI(1, i) = .true. |
| 285 |
– |
if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
| 286 |
– |
propertyMapI(2, i) = .true. |
| 287 |
– |
if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
| 288 |
– |
propertyMapI(3, i) = .true. |
| 289 |
– |
if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
| 290 |
– |
propertyMapI(4, i) = .true. |
| 291 |
– |
if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
| 292 |
– |
propertyMapI(5, i) = .true. |
| 293 |
– |
|
| 294 |
– |
end do |
| 295 |
– |
|
| 296 |
– |
#ifdef IS_MPI |
| 297 |
– |
if (.not.allocated(propertyMapJ)) then |
| 298 |
– |
allocate(propertyMapJ(5,ncol)) |
| 299 |
– |
endif |
| 407 |
|
|
| 301 |
– |
do j = 1, ncol |
| 302 |
– |
me_j = atid_col(j) |
| 303 |
– |
#else |
| 304 |
– |
if (.not.allocated(propertyMapJ)) then |
| 305 |
– |
allocate(propertyMapJ(5,nlocal)) |
| 306 |
– |
endif |
| 307 |
– |
|
| 308 |
– |
do j = 1, natoms |
| 309 |
– |
me_j = atid(j) |
| 310 |
– |
#endif |
| 311 |
– |
|
| 312 |
– |
propertyMapJ(1:5,j) = .false. |
| 313 |
– |
|
| 314 |
– |
call getElementProperty(atypes, me_j, "propertyPack", propPack_j) |
| 315 |
– |
|
| 316 |
– |
! unpack the properties |
| 317 |
– |
|
| 318 |
– |
if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
| 319 |
– |
propertyMapJ(1, j) = .true. |
| 320 |
– |
if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
| 321 |
– |
propertyMapJ(2, j) = .true. |
| 322 |
– |
if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
| 323 |
– |
propertyMapJ(3, j) = .true. |
| 324 |
– |
if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
| 325 |
– |
propertyMapJ(4, j) = .true. |
| 326 |
– |
if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
| 327 |
– |
propertyMapJ(5, j) = .true. |
| 328 |
– |
|
| 329 |
– |
end do |
| 330 |
– |
|
| 408 |
|
! Gather all information needed by all force loops: |
| 409 |
|
|
| 410 |
|
#ifdef IS_MPI |
| 412 |
|
call gather(q,q_Row,plan_row3d) |
| 413 |
|
call gather(q,q_Col,plan_col3d) |
| 414 |
|
|
| 415 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 415 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 416 |
|
call gather(u_l,u_l_Row,plan_row3d) |
| 417 |
|
call gather(u_l,u_l_Col,plan_col3d) |
| 418 |
|
|
| 428 |
|
nloops = nloops + 1 |
| 429 |
|
#endif |
| 430 |
|
|
| 431 |
< |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 431 |
> |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 432 |
|
!! See if we need to update neighbor lists |
| 433 |
|
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 434 |
|
!! if_mpi_gather_stuff_for_prepair |
| 749 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 750 |
|
end do |
| 751 |
|
|
| 752 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 752 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 753 |
|
t_temp = 0.0_dp |
| 754 |
|
call scatter(t_Row,t_temp,plan_row3d) |
| 755 |
|
do i = 1,nlocal |
| 783 |
|
endif |
| 784 |
|
#endif |
| 785 |
|
|
| 786 |
< |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 786 |
> |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 787 |
|
|
| 788 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
| 788 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 789 |
|
|
| 790 |
|
#ifdef IS_MPI |
| 791 |
|
call scatter(rf_Row,rf,plan_row3d) |
| 803 |
|
#else |
| 804 |
|
me_i = atid(i) |
| 805 |
|
#endif |
| 806 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 807 |
< |
if ( is_DP_i ) then |
| 808 |
< |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
| 806 |
> |
|
| 807 |
> |
if (PropertyMap(me_i)%is_DP) then |
| 808 |
> |
|
| 809 |
> |
mu_i = PropertyMap(me_i)%dipole_moment |
| 810 |
> |
|
| 811 |
|
!! The reaction field needs to include a self contribution |
| 812 |
|
!! to the field: |
| 813 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
| 813 |
> |
call accumulate_self_rf(i, mu_i, u_l) |
| 814 |
|
!! Get the reaction field contribution to the |
| 815 |
|
!! potential and torques: |
| 816 |
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 892 |
|
|
| 893 |
|
#endif |
| 894 |
|
|
| 895 |
< |
if (FF_uses_LJ .and. SimUsesLJ()) then |
| 895 |
> |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 896 |
|
|
| 897 |
< |
if ( propertyMapI(1, me_i) .and. propertyMapJ(1, me_j) ) & |
| 897 |
> |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) & |
| 898 |
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 899 |
|
|
| 900 |
|
endif |
| 901 |
|
|
| 902 |
< |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 902 |
> |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 903 |
|
|
| 904 |
< |
if ( propertyMapI(2, me_i) .and. propertyMapJ(2, me_j)) then |
| 904 |
> |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 905 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 906 |
|
do_pot, do_stress) |
| 907 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
| 907 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 908 |
|
call accumulate_rf(i, j, r, u_l) |
| 909 |
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 910 |
|
endif |
| 912 |
|
endif |
| 913 |
|
endif |
| 914 |
|
|
| 915 |
< |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 915 |
> |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 916 |
|
|
| 917 |
< |
if ( propertyMapI(3, me_i) .and. propertyMapJ(3, me_j)) then |
| 917 |
> |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 918 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 919 |
|
do_pot, do_stress) |
| 920 |
|
endif |
| 921 |
|
endif |
| 922 |
|
|
| 923 |
|
|
| 924 |
< |
if (FF_uses_GB .and. SimUsesGB()) then |
| 924 |
> |
if (FF_uses_GB .and. SIM_uses_GB) then |
| 925 |
|
|
| 926 |
< |
if ( propertyMapI(4, me_i) .and. propertyMapJ(4, me_j)) then |
| 926 |
> |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 927 |
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
| 928 |
|
do_pot, do_stress) |
| 929 |
|
endif |
| 932 |
|
|
| 933 |
|
|
| 934 |
|
|
| 935 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 935 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 936 |
|
|
| 937 |
< |
if ( propertyMapI(5, me_i) .and. propertyMapJ(5, me_j)) then |
| 937 |
> |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 938 |
|
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 939 |
|
endif |
| 940 |
|
|
| 979 |
|
|
| 980 |
|
#endif |
| 981 |
|
|
| 982 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 983 |
< |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 984 |
< |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 906 |
< |
|
| 907 |
< |
if ( is_EAM_i .and. is_EAM_j ) & |
| 982 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 983 |
> |
|
| 984 |
> |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 985 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 909 |
– |
endif |
| 986 |
|
|
| 987 |
+ |
endif |
| 988 |
+ |
|
| 989 |
|
end subroutine do_prepair |
| 990 |
|
|
| 991 |
|
|
| 995 |
|
integer :: nlocal |
| 996 |
|
real( kind = dp ) :: pot |
| 997 |
|
|
| 998 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 998 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 999 |
|
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1000 |
|
endif |
| 1001 |
|
|
| 1014 |
|
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1015 |
|
|
| 1016 |
|
! Wrap back into periodic box if necessary |
| 1017 |
< |
if ( SimUsesPBC() ) then |
| 1017 |
> |
if ( SIM_uses_PBC ) then |
| 1018 |
|
|
| 1019 |
|
if( .not.boxIsOrthorhombic ) then |
| 1020 |
|
! calc the scaled coordinates. |
| 1054 |
|
|
| 1055 |
|
end subroutine get_interatomic_vector |
| 1056 |
|
|
| 979 |
– |
subroutine check_initialization(error) |
| 980 |
– |
integer, intent(out) :: error |
| 981 |
– |
|
| 982 |
– |
error = 0 |
| 983 |
– |
! Make sure we are properly initialized. |
| 984 |
– |
if (.not. do_forces_initialized) then |
| 985 |
– |
write(*,*) "Forces not initialized" |
| 986 |
– |
error = -1 |
| 987 |
– |
return |
| 988 |
– |
endif |
| 989 |
– |
|
| 990 |
– |
#ifdef IS_MPI |
| 991 |
– |
if (.not. isMPISimSet()) then |
| 992 |
– |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 993 |
– |
error = -1 |
| 994 |
– |
return |
| 995 |
– |
endif |
| 996 |
– |
#endif |
| 997 |
– |
|
| 998 |
– |
return |
| 999 |
– |
end subroutine check_initialization |
| 1000 |
– |
|
| 1001 |
– |
|
| 1057 |
|
subroutine zero_work_arrays() |
| 1058 |
|
|
| 1059 |
|
#ifdef IS_MPI |
| 1086 |
|
#endif |
| 1087 |
|
|
| 1088 |
|
|
| 1089 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 1089 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1090 |
|
call clean_EAM() |
| 1091 |
|
endif |
| 1092 |
|
|
