45 |
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|
46 |
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!! @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 1.67 2005-11-02 21:01:18 chrisfen Exp $, $Date: 2005-11-02 21:01:18 $, $Name: not supported by cvs2svn $, $Revision: 1.67 $ |
49 |
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50 |
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51 |
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module doForces |
902 |
|
|
903 |
|
list(nlist) = j |
904 |
|
endif |
905 |
< |
|
906 |
< |
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) |
915 |
< |
|
916 |
< |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
905 |
> |
|
906 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
907 |
|
|
908 |
< |
atom1 = groupListRow(ia) |
909 |
< |
|
910 |
< |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
911 |
< |
|
912 |
< |
atom2 = groupListCol(jb) |
913 |
< |
|
914 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
908 |
> |
if (loop .eq. PAIR_LOOP) then |
909 |
> |
vij = 0.0d0 |
910 |
> |
fij(1:3) = 0.0d0 |
911 |
> |
endif |
912 |
> |
|
913 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
914 |
> |
in_switching_region) |
915 |
> |
|
916 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
917 |
> |
|
918 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
919 |
|
|
920 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
921 |
< |
d_atm(1:3) = d_grp(1:3) |
922 |
< |
ratmsq = rgrpsq |
923 |
< |
else |
920 |
> |
atom1 = groupListRow(ia) |
921 |
> |
|
922 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
923 |
> |
|
924 |
> |
atom2 = groupListCol(jb) |
925 |
> |
|
926 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
927 |
> |
|
928 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
929 |
> |
d_atm(1:3) = d_grp(1:3) |
930 |
> |
ratmsq = rgrpsq |
931 |
> |
else |
932 |
|
#ifdef IS_MPI |
933 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
934 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
935 |
< |
#else |
936 |
< |
call get_interatomic_vector(q(:,atom1), & |
937 |
< |
q(:,atom2), d_atm, ratmsq) |
933 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
934 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
935 |
> |
#else |
936 |
> |
call get_interatomic_vector(q(:,atom1), & |
937 |
> |
q(:,atom2), d_atm, ratmsq) |
938 |
|
#endif |
939 |
< |
endif |
940 |
< |
|
941 |
< |
if (loop .eq. PREPAIR_LOOP) then |
939 |
> |
endif |
940 |
> |
|
941 |
> |
if (loop .eq. PREPAIR_LOOP) then |
942 |
|
#ifdef IS_MPI |
943 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
944 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
945 |
< |
eFrame, A, f, t, pot_local) |
943 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
944 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
945 |
> |
eFrame, A, f, t, pot_local) |
946 |
|
#else |
947 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
948 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
949 |
< |
eFrame, A, f, t, pot) |
947 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
948 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
949 |
> |
eFrame, A, f, t, pot) |
950 |
|
#endif |
951 |
< |
else |
951 |
> |
else |
952 |
|
#ifdef IS_MPI |
953 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
954 |
< |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
955 |
< |
fpair, d_grp, rgrp) |
953 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
954 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
955 |
> |
fpair, d_grp, rgrp) |
956 |
|
#else |
957 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
958 |
< |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
959 |
< |
d_grp, rgrp) |
957 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
958 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
959 |
> |
d_grp, rgrp) |
960 |
|
#endif |
961 |
< |
|
962 |
< |
vij = vij + vpair |
963 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
964 |
< |
endif |
965 |
< |
enddo inner |
964 |
< |
enddo |
961 |
> |
vij = vij + vpair |
962 |
> |
fij(1:3) = fij(1:3) + fpair(1:3) |
963 |
> |
endif |
964 |
> |
enddo inner |
965 |
> |
enddo |
966 |
|
|
967 |
< |
if (loop .eq. PAIR_LOOP) then |
968 |
< |
if (in_switching_region) then |
969 |
< |
swderiv = vij*dswdr/rgrp |
970 |
< |
fij(1) = fij(1) + swderiv*d_grp(1) |
971 |
< |
fij(2) = fij(2) + swderiv*d_grp(2) |
972 |
< |
fij(3) = fij(3) + swderiv*d_grp(3) |
973 |
< |
|
974 |
< |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
975 |
< |
atom1=groupListRow(ia) |
976 |
< |
mf = mfactRow(atom1) |
967 |
> |
if (loop .eq. PAIR_LOOP) then |
968 |
> |
if (in_switching_region) then |
969 |
> |
swderiv = vij*dswdr/rgrp |
970 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
971 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
972 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
973 |
> |
|
974 |
> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
975 |
> |
atom1=groupListRow(ia) |
976 |
> |
mf = mfactRow(atom1) |
977 |
|
#ifdef IS_MPI |
978 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
979 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
980 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
978 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
979 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
980 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
981 |
|
#else |
982 |
< |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
983 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
984 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
982 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
983 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
984 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
985 |
|
#endif |
986 |
< |
enddo |
987 |
< |
|
988 |
< |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
989 |
< |
atom2=groupListCol(jb) |
990 |
< |
mf = mfactCol(atom2) |
991 |
< |
#ifdef IS_MPI |
992 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
993 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
994 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
986 |
> |
enddo |
987 |
> |
|
988 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
989 |
> |
atom2=groupListCol(jb) |
990 |
> |
mf = mfactCol(atom2) |
991 |
> |
#ifdef IS_MPI |
992 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
993 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
994 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
995 |
|
#else |
996 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
997 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
998 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
996 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
997 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
998 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
999 |
|
#endif |
1000 |
< |
enddo |
1001 |
< |
endif |
1000 |
> |
enddo |
1001 |
> |
endif |
1002 |
|
|
1003 |
< |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1003 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1004 |
> |
endif |
1005 |
|
endif |
1006 |
< |
end if |
1006 |
> |
endif |
1007 |
|
enddo |
1008 |
< |
|
1008 |
> |
|
1009 |
|
enddo outer |
1010 |
|
|
1011 |
|
if (update_nlist) then |
1110 |
|
endif |
1111 |
|
|
1112 |
|
|
1113 |
< |
!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1113 |
> |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1114 |
|
|
1115 |
|
! loop over the excludes to accumulate RF stuff we've |
1116 |
|
! left out of the normal pair loop |
1134 |
|
#endif |
1135 |
|
endif |
1136 |
|
enddo |
1137 |
< |
!!$ endif |
1137 |
> |
endif |
1138 |
|
enddo |
1139 |
|
endif |
1140 |
|
|
1165 |
|
|
1166 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1167 |
|
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) |
1168 |
|
|
1169 |
|
real( kind = dp ) :: vpair, sw |
1170 |
|
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1171 |
|
real( kind = dp ), dimension(3) :: fpair |
1172 |
– |
real( kind = dp ), dimension(3) :: felec |
1172 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1173 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1174 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
1208 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1209 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1210 |
|
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) |
1211 |
|
endif |
1212 |
|
|
1213 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1381 |
|
call clean_EAM() |
1382 |
|
endif |
1383 |
|
|
1387 |
– |
rf = 0.0_dp |
1384 |
|
tau_Temp = 0.0_dp |
1385 |
|
virial_Temp = 0.0_dp |
1386 |
|
end subroutine zero_work_arrays |