| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: doForces.F90,v 1.2 2004-10-21 20:15:22 gezelter Exp $, $Date: 2004-10-21 20:15:22 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
| 7 |
> |
!! @version $Id: doForces.F90,v 1.3 2004-10-22 21:20:53 gezelter Exp $, $Date: 2004-10-22 21:20:53 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 8 |
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|
| 9 |
|
module doForces |
| 10 |
|
use force_globals |
| 40 |
|
logical, save :: haveSIMvariables = .false. |
| 41 |
|
logical, save :: havePropertyMap = .false. |
| 42 |
|
logical, save :: haveSaneForceField = .false. |
| 43 |
< |
logical, save :: FF_uses_LJ |
| 44 |
< |
logical, save :: FF_uses_sticky |
| 43 |
> |
|
| 44 |
> |
logical, save :: FF_uses_DirectionalAtoms |
| 45 |
> |
logical, save :: FF_uses_LennardJones |
| 46 |
> |
logical, save :: FF_uses_Electrostatic |
| 47 |
|
logical, save :: FF_uses_charges |
| 48 |
|
logical, save :: FF_uses_dipoles |
| 49 |
< |
logical, save :: FF_uses_RF |
| 50 |
< |
logical, save :: FF_uses_GB |
| 49 |
> |
logical, save :: FF_uses_sticky |
| 50 |
> |
logical, save :: FF_uses_GayBerne |
| 51 |
|
logical, save :: FF_uses_EAM |
| 52 |
< |
logical, save :: SIM_uses_LJ |
| 53 |
< |
logical, save :: SIM_uses_sticky |
| 54 |
< |
logical, save :: SIM_uses_charges |
| 55 |
< |
logical, save :: SIM_uses_dipoles |
| 56 |
< |
logical, save :: SIM_uses_RF |
| 57 |
< |
logical, save :: SIM_uses_GB |
| 52 |
> |
logical, save :: FF_uses_Shapes |
| 53 |
> |
logical, save :: FF_uses_FLARB |
| 54 |
> |
logical, save :: FF_uses_RF |
| 55 |
> |
|
| 56 |
> |
logical, save :: SIM_uses_DirectionalAtoms |
| 57 |
> |
logical, save :: SIM_uses_LennardJones |
| 58 |
> |
logical, save :: SIM_uses_Electrostatics |
| 59 |
> |
logical, save :: SIM_uses_Charges |
| 60 |
> |
logical, save :: SIM_uses_Dipoles |
| 61 |
> |
logical, save :: SIM_uses_Sticky |
| 62 |
> |
logical, save :: SIM_uses_GayBerne |
| 63 |
|
logical, save :: SIM_uses_EAM |
| 64 |
+ |
logical, save :: SIM_uses_Shapes |
| 65 |
+ |
logical, save :: SIM_uses_FLARB |
| 66 |
+ |
logical, save :: SIM_uses_RF |
| 67 |
|
logical, save :: SIM_requires_postpair_calc |
| 68 |
|
logical, save :: SIM_requires_prepair_calc |
| 59 |
– |
logical, save :: SIM_uses_directional_atoms |
| 69 |
|
logical, save :: SIM_uses_PBC |
| 70 |
|
logical, save :: SIM_uses_molecular_cutoffs |
| 71 |
|
|
| 83 |
|
#endif |
| 84 |
|
|
| 85 |
|
type :: Properties |
| 86 |
< |
logical :: is_lj = .false. |
| 87 |
< |
logical :: is_sticky = .false. |
| 88 |
< |
logical :: is_dp = .false. |
| 89 |
< |
logical :: is_gb = .false. |
| 90 |
< |
logical :: is_eam = .false. |
| 91 |
< |
logical :: is_charge = .false. |
| 92 |
< |
real(kind=DP) :: charge = 0.0_DP |
| 93 |
< |
real(kind=DP) :: dipole_moment = 0.0_DP |
| 86 |
> |
logical :: is_Directional = .false. |
| 87 |
> |
logical :: is_LennardJones = .false. |
| 88 |
> |
logical :: is_Electrostatic = .false. |
| 89 |
> |
logical :: is_Charge = .false. |
| 90 |
> |
logical :: is_Dipole = .false. |
| 91 |
> |
logical :: is_Sticky = .false. |
| 92 |
> |
logical :: is_GayBerne = .false. |
| 93 |
> |
logical :: is_EAM = .false. |
| 94 |
> |
logical :: is_Shape = .false. |
| 95 |
> |
logical :: is_FLARB = .false. |
| 96 |
|
end type Properties |
| 97 |
|
|
| 98 |
|
type(Properties), dimension(:),allocatable :: PropertyMap |
| 131 |
|
endif |
| 132 |
|
|
| 133 |
|
do i = 1, nAtypes |
| 134 |
< |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
| 135 |
< |
PropertyMap(i)%is_LJ = thisProperty |
| 134 |
> |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
| 135 |
> |
PropertyMap(i)%is_Directional = thisProperty |
| 136 |
|
|
| 137 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 138 |
< |
PropertyMap(i)%is_Charge = thisProperty |
| 137 |
> |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 138 |
> |
PropertyMap(i)%is_LennardJones = thisProperty |
| 139 |
|
|
| 140 |
< |
if (thisProperty) then |
| 141 |
< |
call getElementProperty(atypes, i, "charge", thisDPproperty) |
| 131 |
< |
PropertyMap(i)%charge = thisDPproperty |
| 132 |
< |
endif |
| 133 |
< |
|
| 134 |
< |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 135 |
< |
PropertyMap(i)%is_DP = thisProperty |
| 140 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
| 141 |
> |
PropertyMap(i)%is_Electrostatic = thisProperty |
| 142 |
|
|
| 143 |
< |
if (thisProperty) then |
| 144 |
< |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
| 145 |
< |
PropertyMap(i)%dipole_moment = thisDPproperty |
| 146 |
< |
endif |
| 143 |
> |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 144 |
> |
PropertyMap(i)%is_Charge = thisProperty |
| 145 |
> |
|
| 146 |
> |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 147 |
> |
PropertyMap(i)%is_Dipole = thisProperty |
| 148 |
|
|
| 149 |
|
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 150 |
|
PropertyMap(i)%is_Sticky = thisProperty |
| 151 |
< |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
| 152 |
< |
PropertyMap(i)%is_GB = thisProperty |
| 151 |
> |
|
| 152 |
> |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 153 |
> |
PropertyMap(i)%is_GayBerne = thisProperty |
| 154 |
> |
|
| 155 |
|
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 156 |
|
PropertyMap(i)%is_EAM = thisProperty |
| 157 |
+ |
|
| 158 |
+ |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
| 159 |
+ |
PropertyMap(i)%is_Shape = thisProperty |
| 160 |
+ |
|
| 161 |
+ |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
| 162 |
+ |
PropertyMap(i)%is_FLARB = thisProperty |
| 163 |
|
end do |
| 164 |
|
|
| 165 |
|
havePropertyMap = .true. |
| 167 |
|
end subroutine createPropertyMap |
| 168 |
|
|
| 169 |
|
subroutine setSimVariables() |
| 170 |
< |
SIM_uses_LJ = SimUsesLJ() |
| 171 |
< |
SIM_uses_sticky = SimUsesSticky() |
| 172 |
< |
SIM_uses_charges = SimUsesCharges() |
| 173 |
< |
SIM_uses_dipoles = SimUsesDipoles() |
| 174 |
< |
SIM_uses_RF = SimUsesRF() |
| 175 |
< |
SIM_uses_GB = SimUsesGB() |
| 170 |
> |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 171 |
> |
SIM_uses_LennardJones = SimUsesLennardJones() |
| 172 |
> |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
| 173 |
> |
SIM_uses_Charges = SimUsesCharges() |
| 174 |
> |
SIM_uses_Dipoles = SimUsesDipoles() |
| 175 |
> |
SIM_uses_Sticky = SimUsesSticky() |
| 176 |
> |
SIM_uses_GayBerne = SimUsesGayBerne() |
| 177 |
|
SIM_uses_EAM = SimUsesEAM() |
| 178 |
+ |
SIM_uses_Shapes = SimUsesShapes() |
| 179 |
+ |
SIM_uses_FLARB = SimUsesFLARB() |
| 180 |
+ |
SIM_uses_RF = SimUsesRF() |
| 181 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 182 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 164 |
– |
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
| 183 |
|
SIM_uses_PBC = SimUsesPBC() |
| 166 |
– |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
| 184 |
|
|
| 185 |
|
haveSIMvariables = .true. |
| 186 |
|
|
| 261 |
|
!! this will scan through the known atypes and figure out what |
| 262 |
|
!! interactions are used by the force field. |
| 263 |
|
|
| 264 |
< |
FF_uses_LJ = .false. |
| 265 |
< |
FF_uses_sticky = .false. |
| 266 |
< |
FF_uses_charges = .false. |
| 267 |
< |
FF_uses_dipoles = .false. |
| 268 |
< |
FF_uses_GB = .false. |
| 264 |
> |
FF_uses_DirectionalAtoms = .false. |
| 265 |
> |
FF_uses_LennardJones = .false. |
| 266 |
> |
FF_uses_Electrostatic = .false. |
| 267 |
> |
FF_uses_Charges = .false. |
| 268 |
> |
FF_uses_Dipoles = .false. |
| 269 |
> |
FF_uses_Sticky = .false. |
| 270 |
> |
FF_uses_GayBerne = .false. |
| 271 |
|
FF_uses_EAM = .false. |
| 272 |
+ |
FF_uses_Shapes = .false. |
| 273 |
+ |
FF_uses_FLARB = .false. |
| 274 |
|
|
| 275 |
< |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
| 276 |
< |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 277 |
< |
|
| 278 |
< |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
| 279 |
< |
if (nMatches .gt. 0) FF_uses_charges = .true. |
| 275 |
> |
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 276 |
> |
nMatches, MatchList) |
| 277 |
> |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
| 278 |
> |
|
| 279 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 280 |
> |
nMatches, MatchList) |
| 281 |
> |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
| 282 |
|
|
| 283 |
< |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 284 |
< |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 283 |
> |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
| 284 |
> |
nMatches, MatchList) |
| 285 |
> |
if (nMatches .gt. 0) then |
| 286 |
> |
FF_uses_Electrostatic = .true. |
| 287 |
> |
endif |
| 288 |
> |
|
| 289 |
> |
call getMatchingElementList(atypes, "is_Charge", .true., & |
| 290 |
> |
nMatches, MatchList) |
| 291 |
> |
if (nMatches .gt. 0) then |
| 292 |
> |
FF_uses_charges = .true. |
| 293 |
> |
FF_uses_electrostatic = .true. |
| 294 |
> |
endif |
| 295 |
|
|
| 296 |
+ |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 297 |
+ |
nMatches, MatchList) |
| 298 |
+ |
if (nMatches .gt. 0) then |
| 299 |
+ |
FF_uses_dipoles = .true. |
| 300 |
+ |
FF_uses_electrostatic = .true. |
| 301 |
+ |
FF_uses_DirectionalAtoms = .true. |
| 302 |
+ |
endif |
| 303 |
+ |
|
| 304 |
|
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 305 |
|
MatchList) |
| 306 |
< |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
| 306 |
> |
if (nMatches .gt. 0) then |
| 307 |
> |
FF_uses_Sticky = .true. |
| 308 |
> |
FF_uses_DirectionalAtoms = .true. |
| 309 |
> |
endif |
| 310 |
|
|
| 311 |
< |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
| 312 |
< |
if (nMatches .gt. 0) FF_uses_GB = .true. |
| 311 |
> |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 312 |
> |
nMatches, MatchList) |
| 313 |
> |
if (nMatches .gt. 0) then |
| 314 |
> |
FF_uses_GayBerne = .true. |
| 315 |
> |
FF_uses_DirectionalAtoms = .true. |
| 316 |
> |
endif |
| 317 |
|
|
| 318 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 319 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 320 |
|
|
| 321 |
+ |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 322 |
+ |
nMatches, MatchList) |
| 323 |
+ |
if (nMatches .gt. 0) then |
| 324 |
+ |
FF_uses_Shapes = .true. |
| 325 |
+ |
FF_uses_DirectionalAtoms = .true. |
| 326 |
+ |
endif |
| 327 |
+ |
|
| 328 |
+ |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 329 |
+ |
nMatches, MatchList) |
| 330 |
+ |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 331 |
+ |
|
| 332 |
|
!! Assume sanity (for the sake of argument) |
| 333 |
|
haveSaneForceField = .true. |
| 334 |
|
|
| 367 |
|
end if |
| 368 |
|
endif |
| 369 |
|
|
| 370 |
< |
if (FF_uses_GB) then |
| 370 |
> |
if (FF_uses_GayBerne) then |
| 371 |
|
call check_gb_pair_FF(my_status) |
| 372 |
|
if (my_status .ne. 0) then |
| 373 |
|
thisStat = -1 |
| 376 |
|
endif |
| 377 |
|
endif |
| 378 |
|
|
| 379 |
< |
if (FF_uses_GB .and. FF_uses_LJ) then |
| 379 |
> |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 380 |
|
endif |
| 381 |
< |
|
| 381 |
> |
|
| 382 |
|
if (.not. haveNeighborList) then |
| 383 |
|
!! Create neighbor lists |
| 384 |
|
call expandNeighborList(nLocal, my_status) |
| 478 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
| 479 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
| 480 |
|
|
| 481 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 481 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 482 |
|
call gather(u_l, u_l_Row, plan_atom_row_3d) |
| 483 |
|
call gather(u_l, u_l_Col, plan_atom_col_3d) |
| 484 |
|
|
| 732 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 733 |
|
end do |
| 734 |
|
|
| 735 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 735 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 736 |
|
t_temp = 0.0_dp |
| 737 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
| 738 |
|
do i = 1,nlocal |
| 787 |
|
me_i = atid(i) |
| 788 |
|
#endif |
| 789 |
|
|
| 790 |
< |
if (PropertyMap(me_i)%is_DP) then |
| 790 |
> |
if (PropertyMap(me_i)%is_Dipole) then |
| 791 |
|
|
| 792 |
< |
mu_i = PropertyMap(me_i)%dipole_moment |
| 792 |
> |
mu_i = getDipoleMoment(me_i) |
| 793 |
|
|
| 794 |
|
!! The reaction field needs to include a self contribution |
| 795 |
|
!! to the field: |
| 865 |
|
me_j = atid(j) |
| 866 |
|
#endif |
| 867 |
|
|
| 868 |
< |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 868 |
> |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
| 869 |
|
|
| 870 |
< |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 870 |
> |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
| 871 |
> |
PropertyMap(me_j)%is_LennardJones ) then |
| 872 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 873 |
|
endif |
| 874 |
|
|
| 877 |
|
if (FF_uses_charges .and. SIM_uses_charges) then |
| 878 |
|
|
| 879 |
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 880 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 880 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 881 |
> |
pot, f, do_pot) |
| 882 |
|
endif |
| 883 |
|
|
| 884 |
|
endif |
| 885 |
|
|
| 886 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 887 |
|
|
| 888 |
< |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 889 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 890 |
< |
do_pot) |
| 888 |
> |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
| 889 |
> |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 890 |
> |
pot, u_l, f, t, do_pot) |
| 891 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 892 |
|
call accumulate_rf(i, j, r, u_l, sw) |
| 893 |
|
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
| 894 |
< |
endif |
| 894 |
> |
endif |
| 895 |
|
endif |
| 896 |
|
|
| 897 |
|
endif |
| 899 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 900 |
|
|
| 901 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 902 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
| 903 |
< |
do_pot) |
| 902 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 903 |
> |
pot, A, f, t, do_pot) |
| 904 |
|
endif |
| 905 |
< |
|
| 905 |
> |
|
| 906 |
|
endif |
| 907 |
|
|
| 908 |
|
|
| 909 |
< |
if (FF_uses_GB .and. SIM_uses_GB) then |
| 910 |
< |
|
| 911 |
< |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 912 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 913 |
< |
do_pot) |
| 909 |
> |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 910 |
> |
|
| 911 |
> |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 912 |
> |
PropertyMap(me_j)%is_GayBerne) then |
| 913 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 914 |
> |
pot, u_l, f, t, do_pot) |
| 915 |
|
endif |
| 854 |
– |
|
| 855 |
– |
endif |
| 916 |
|
|
| 917 |
+ |
endif |
| 918 |
+ |
|
| 919 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 920 |
|
|
| 921 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 922 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 923 |
|
do_pot) |
| 924 |
+ |
endif |
| 925 |
+ |
|
| 926 |
+ |
endif |
| 927 |
+ |
|
| 928 |
+ |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
| 929 |
+ |
|
| 930 |
+ |
if ( PropertyMap(me_i)%is_Shape .and. & |
| 931 |
+ |
PropertyMap(me_j)%is_Shape ) then |
| 932 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 933 |
+ |
pot, u_l, f, t, do_pot) |
| 934 |
|
endif |
| 935 |
|
|
| 936 |
|
endif |
| 1173 |
|
|
| 1174 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1175 |
|
logical :: doesit |
| 1176 |
< |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1177 |
< |
FF_uses_GB .or. FF_uses_RF |
| 1176 |
> |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1177 |
> |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1178 |
|
end function FF_UsesDirectionalAtoms |
| 1179 |
|
|
| 1180 |
|
function FF_RequiresPrepairCalc() result(doesit) |
