45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.64 2005-11-01 19:09:23 chrisfen Exp $, $Date: 2005-11-01 19:09:23 $, $Name: not supported by cvs2svn $, $Revision: 1.64 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.68 2005-11-15 16:01:06 chuckv Exp $, $Date: 2005-11-15 16:01:06 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $ |
49 |
|
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50 |
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51 |
|
module doForces |
62 |
|
use shapes |
63 |
|
use vector_class |
64 |
|
use eam |
65 |
+ |
use suttonchen |
66 |
|
use status |
67 |
|
#ifdef IS_MPI |
68 |
|
use mpiSimulation |
93 |
|
logical, save :: FF_uses_Dipoles |
94 |
|
logical, save :: FF_uses_GayBerne |
95 |
|
logical, save :: FF_uses_EAM |
96 |
+ |
logical, save :: FF_uses_SC |
97 |
+ |
logical, save :: FF_uses_MEAM |
98 |
+ |
|
99 |
|
|
100 |
|
logical, save :: SIM_uses_DirectionalAtoms |
101 |
|
logical, save :: SIM_uses_EAM |
102 |
+ |
logical, save :: SIM_uses_SC |
103 |
+ |
logical, save :: SIM_uses_MEAM |
104 |
|
logical, save :: SIM_requires_postpair_calc |
105 |
|
logical, save :: SIM_requires_prepair_calc |
106 |
|
logical, save :: SIM_uses_PBC |
164 |
|
logical :: i_is_GB |
165 |
|
logical :: i_is_EAM |
166 |
|
logical :: i_is_Shape |
167 |
+ |
logical :: i_is_SC |
168 |
+ |
logical :: i_is_MEAM |
169 |
|
logical :: j_is_LJ |
170 |
|
logical :: j_is_Elect |
171 |
|
logical :: j_is_Sticky |
173 |
|
logical :: j_is_GB |
174 |
|
logical :: j_is_EAM |
175 |
|
logical :: j_is_Shape |
176 |
+ |
logical :: j_is_SC |
177 |
+ |
logical :: j_is_MEAM |
178 |
|
real(kind=dp) :: myRcut |
179 |
|
|
180 |
+ |
|
181 |
|
status = 0 |
182 |
|
|
183 |
|
if (.not. associated(atypes)) then |
215 |
|
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
216 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
217 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
218 |
+ |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
219 |
+ |
call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
220 |
|
|
221 |
|
do j = i, nAtypes |
222 |
|
|
230 |
|
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
231 |
|
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
232 |
|
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
233 |
+ |
call getElementProperty(atypes, j, "is_SC", j_is_SC) |
234 |
+ |
call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
235 |
|
|
236 |
|
if (i_is_LJ .and. j_is_LJ) then |
237 |
|
iHash = ior(iHash, LJ_PAIR) |
253 |
|
iHash = ior(iHash, EAM_PAIR) |
254 |
|
endif |
255 |
|
|
256 |
+ |
if (i_is_SC .and. j_is_SC) then |
257 |
+ |
iHash = ior(iHash, SC_PAIR) |
258 |
+ |
endif |
259 |
+ |
|
260 |
|
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
261 |
|
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
262 |
|
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
588 |
|
subroutine setSimVariables() |
589 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
590 |
|
SIM_uses_EAM = SimUsesEAM() |
591 |
+ |
SIM_uses_SC = SimUsesSC() |
592 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
593 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
594 |
|
SIM_uses_PBC = SimUsesPBC() |
922 |
|
|
923 |
|
list(nlist) = j |
924 |
|
endif |
925 |
< |
|
926 |
< |
if (loop .eq. PAIR_LOOP) then |
907 |
< |
vij = 0.0d0 |
908 |
< |
fij(1:3) = 0.0d0 |
909 |
< |
endif |
910 |
< |
|
911 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
912 |
< |
in_switching_region) |
913 |
< |
|
914 |
< |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
925 |
> |
|
926 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
927 |
|
|
928 |
< |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
929 |
< |
|
930 |
< |
atom1 = groupListRow(ia) |
931 |
< |
|
932 |
< |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
933 |
< |
|
934 |
< |
atom2 = groupListCol(jb) |
935 |
< |
|
936 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
928 |
> |
if (loop .eq. PAIR_LOOP) then |
929 |
> |
vij = 0.0d0 |
930 |
> |
fij(1:3) = 0.0d0 |
931 |
> |
endif |
932 |
> |
|
933 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
934 |
> |
in_switching_region) |
935 |
> |
|
936 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
937 |
> |
|
938 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
939 |
|
|
940 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
941 |
< |
d_atm(1:3) = d_grp(1:3) |
942 |
< |
ratmsq = rgrpsq |
943 |
< |
else |
944 |
< |
#ifdef IS_MPI |
945 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
946 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
947 |
< |
#else |
948 |
< |
call get_interatomic_vector(q(:,atom1), & |
949 |
< |
q(:,atom2), d_atm, ratmsq) |
940 |
> |
atom1 = groupListRow(ia) |
941 |
> |
|
942 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
943 |
> |
|
944 |
> |
atom2 = groupListCol(jb) |
945 |
> |
|
946 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
947 |
> |
|
948 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
949 |
> |
d_atm(1:3) = d_grp(1:3) |
950 |
> |
ratmsq = rgrpsq |
951 |
> |
else |
952 |
> |
#ifdef IS_MPI |
953 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
954 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
955 |
> |
#else |
956 |
> |
call get_interatomic_vector(q(:,atom1), & |
957 |
> |
q(:,atom2), d_atm, ratmsq) |
958 |
|
#endif |
959 |
< |
endif |
960 |
< |
|
961 |
< |
if (loop .eq. PREPAIR_LOOP) then |
959 |
> |
endif |
960 |
> |
|
961 |
> |
if (loop .eq. PREPAIR_LOOP) then |
962 |
|
#ifdef IS_MPI |
963 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
964 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
965 |
< |
eFrame, A, f, t, pot_local) |
963 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
964 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
965 |
> |
eFrame, A, f, t, pot_local) |
966 |
|
#else |
967 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
968 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
969 |
< |
eFrame, A, f, t, pot) |
967 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
968 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
969 |
> |
eFrame, A, f, t, pot) |
970 |
|
#endif |
971 |
< |
else |
971 |
> |
else |
972 |
|
#ifdef IS_MPI |
973 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
974 |
< |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
975 |
< |
fpair, d_grp, rgrp) |
973 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
974 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
975 |
> |
fpair, d_grp, rgrp) |
976 |
|
#else |
977 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
978 |
< |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
979 |
< |
d_grp, rgrp) |
977 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
978 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
979 |
> |
d_grp, rgrp) |
980 |
|
#endif |
981 |
< |
|
982 |
< |
vij = vij + vpair |
983 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
984 |
< |
endif |
985 |
< |
enddo inner |
964 |
< |
enddo |
981 |
> |
vij = vij + vpair |
982 |
> |
fij(1:3) = fij(1:3) + fpair(1:3) |
983 |
> |
endif |
984 |
> |
enddo inner |
985 |
> |
enddo |
986 |
|
|
987 |
< |
if (loop .eq. PAIR_LOOP) then |
988 |
< |
if (in_switching_region) then |
989 |
< |
swderiv = vij*dswdr/rgrp |
990 |
< |
fij(1) = fij(1) + swderiv*d_grp(1) |
991 |
< |
fij(2) = fij(2) + swderiv*d_grp(2) |
992 |
< |
fij(3) = fij(3) + swderiv*d_grp(3) |
993 |
< |
|
994 |
< |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
995 |
< |
atom1=groupListRow(ia) |
996 |
< |
mf = mfactRow(atom1) |
987 |
> |
if (loop .eq. PAIR_LOOP) then |
988 |
> |
if (in_switching_region) then |
989 |
> |
swderiv = vij*dswdr/rgrp |
990 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
991 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
992 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
993 |
> |
|
994 |
> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
995 |
> |
atom1=groupListRow(ia) |
996 |
> |
mf = mfactRow(atom1) |
997 |
|
#ifdef IS_MPI |
998 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
999 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
1000 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
998 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
999 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
1000 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
1001 |
|
#else |
1002 |
< |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
1003 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
1004 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
1002 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
1003 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
1004 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
1005 |
|
#endif |
1006 |
< |
enddo |
1007 |
< |
|
1008 |
< |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1009 |
< |
atom2=groupListCol(jb) |
1010 |
< |
mf = mfactCol(atom2) |
1006 |
> |
enddo |
1007 |
> |
|
1008 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1009 |
> |
atom2=groupListCol(jb) |
1010 |
> |
mf = mfactCol(atom2) |
1011 |
|
#ifdef IS_MPI |
1012 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
1013 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
1014 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
1012 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
1013 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
1014 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
1015 |
|
#else |
1016 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
1017 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1018 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1016 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
1017 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1018 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1019 |
|
#endif |
1020 |
< |
enddo |
1021 |
< |
endif |
1020 |
> |
enddo |
1021 |
> |
endif |
1022 |
|
|
1023 |
< |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1023 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1024 |
> |
endif |
1025 |
|
endif |
1026 |
< |
end if |
1026 |
> |
endif |
1027 |
|
enddo |
1028 |
< |
|
1028 |
> |
|
1029 |
|
enddo outer |
1030 |
|
|
1031 |
|
if (update_nlist) then |
1130 |
|
endif |
1131 |
|
|
1132 |
|
|
1133 |
< |
!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1133 |
> |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1134 |
|
|
1135 |
|
! loop over the excludes to accumulate RF stuff we've |
1136 |
|
! left out of the normal pair loop |
1154 |
|
#endif |
1155 |
|
endif |
1156 |
|
enddo |
1157 |
< |
!!$ endif |
1157 |
> |
endif |
1158 |
|
enddo |
1159 |
|
endif |
1160 |
|
|
1185 |
|
|
1186 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1187 |
|
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
1166 |
– |
!!$ subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1167 |
– |
!!$ eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, felec) |
1188 |
|
|
1189 |
|
real( kind = dp ) :: vpair, sw |
1190 |
|
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1191 |
|
real( kind = dp ), dimension(3) :: fpair |
1172 |
– |
real( kind = dp ), dimension(3) :: felec |
1192 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1193 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1194 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
1228 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1229 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1230 |
|
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1212 |
– |
!!$ call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
– |
!!$ pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, felec) |
1231 |
|
endif |
1232 |
|
|
1233 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1264 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1265 |
|
pot(VDW_POT), A, f, t, do_pot) |
1266 |
|
endif |
1267 |
+ |
|
1268 |
+ |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1269 |
+ |
call do_SC_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1270 |
+ |
pot(METALLIC_POT), f, do_pot) |
1271 |
+ |
endif |
1272 |
+ |
|
1273 |
+ |
|
1274 |
|
|
1275 |
|
end subroutine do_pair |
1276 |
|
|
1307 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1308 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1309 |
|
endif |
1310 |
+ |
|
1311 |
+ |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1312 |
+ |
call calc_SC_prepair_rho(i, j, d, r, rijsq ) |
1313 |
+ |
endif |
1314 |
|
|
1315 |
|
end subroutine do_prepair |
1316 |
|
|
1322 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1323 |
|
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1324 |
|
endif |
1325 |
+ |
if (FF_uses_SC .and. SIM_uses_SC) then |
1326 |
+ |
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1327 |
+ |
endif |
1328 |
|
|
1329 |
|
|
1330 |
|
end subroutine do_preforce |
1415 |
|
call clean_EAM() |
1416 |
|
endif |
1417 |
|
|
1387 |
– |
rf = 0.0_dp |
1418 |
|
tau_Temp = 0.0_dp |
1419 |
|
virial_Temp = 0.0_dp |
1420 |
|
end subroutine zero_work_arrays |
1508 |
|
|
1509 |
|
function FF_RequiresPrepairCalc() result(doesit) |
1510 |
|
logical :: doesit |
1511 |
< |
doesit = FF_uses_EAM |
1511 |
> |
doesit = FF_uses_EAM .or. FF_uses_SC & |
1512 |
> |
.or. FF_uses_MEAM |
1513 |
|
end function FF_RequiresPrepairCalc |
1514 |
|
|
1515 |
|
#ifdef PROFILE |