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 1.72 2005-12-30 00:18:28 chuckv Exp $, $Date: 2005-12-30 00:18:28 $, $Name: not supported by cvs2svn $, $Revision: 1.72 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.89 2007-05-03 15:52:08 chrisfen Exp $, $Date: 2007-05-03 15:52:08 $, $Name: not supported by cvs2svn $, $Revision: 1.89 $ |
49 |
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50 |
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51 |
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module doForces |
72 |
|
PRIVATE |
73 |
|
|
74 |
|
#define __FORTRAN90 |
75 |
– |
#include "UseTheForce/fSwitchingFunction.h" |
75 |
|
#include "UseTheForce/fCutoffPolicy.h" |
76 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
77 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
78 |
|
|
80 |
– |
|
79 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
80 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
81 |
|
|
89 |
|
logical, save :: haveElectrostaticSummationMethod = .false. |
90 |
|
logical, save :: haveCutoffPolicy = .false. |
91 |
|
logical, save :: VisitCutoffsAfterComputing = .false. |
92 |
+ |
logical, save :: do_box_dipole = .false. |
93 |
|
|
94 |
|
logical, save :: FF_uses_DirectionalAtoms |
95 |
|
logical, save :: FF_uses_Dipoles |
106 |
|
logical, save :: SIM_requires_postpair_calc |
107 |
|
logical, save :: SIM_requires_prepair_calc |
108 |
|
logical, save :: SIM_uses_PBC |
109 |
+ |
logical, save :: SIM_uses_AtomicVirial |
110 |
|
|
111 |
|
integer, save :: electrostaticSummationMethod |
112 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
113 |
|
|
114 |
|
real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut |
115 |
|
real(kind=dp), save :: skinThickness |
116 |
< |
logical, save :: defaultDoShift |
116 |
> |
logical, save :: defaultDoShiftPot |
117 |
> |
logical, save :: defaultDoShiftFrc |
118 |
|
|
119 |
|
public :: init_FF |
120 |
|
public :: setCutoffs |
121 |
|
public :: cWasLame |
122 |
|
public :: setElectrostaticMethod |
123 |
+ |
public :: setBoxDipole |
124 |
+ |
public :: getBoxDipole |
125 |
|
public :: setCutoffPolicy |
126 |
|
public :: setSkinThickness |
127 |
|
public :: do_force_loop |
151 |
|
real(kind=dp) :: rlistsq |
152 |
|
end type gtypeCutoffs |
153 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
154 |
+ |
|
155 |
+ |
real(kind=dp), dimension(3) :: boxDipole |
156 |
|
|
157 |
|
contains |
158 |
|
|
404 |
|
allocate(groupToGtypeCol(jend)) |
405 |
|
end if |
406 |
|
|
407 |
< |
if(.not.associated(groupToGtypeCol)) then |
408 |
< |
allocate(groupToGtypeCol(jend)) |
407 |
> |
if(.not.associated(groupMaxCutoffCol)) then |
408 |
> |
allocate(groupMaxCutoffCol(jend)) |
409 |
|
else |
410 |
< |
deallocate(groupToGtypeCol) |
411 |
< |
allocate(groupToGtypeCol(jend)) |
410 |
> |
deallocate(groupMaxCutoffCol) |
411 |
> |
allocate(groupMaxCutoffCol(jend)) |
412 |
|
end if |
413 |
|
if(.not.associated(gtypeMaxCutoffCol)) then |
414 |
|
allocate(gtypeMaxCutoffCol(jend)) |
429 |
|
!! largest cutoff for any atypes present in this group. We also |
430 |
|
!! create gtypes at this point. |
431 |
|
|
432 |
< |
tol = 1.0d-6 |
432 |
> |
tol = 1.0e-6_dp |
433 |
|
nGroupTypesRow = 0 |
434 |
< |
|
434 |
> |
nGroupTypesCol = 0 |
435 |
|
do i = istart, iend |
436 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
437 |
|
groupMaxCutoffRow(i) = 0.0_dp |
563 |
|
haveGtypeCutoffMap = .true. |
564 |
|
end subroutine createGtypeCutoffMap |
565 |
|
|
566 |
< |
subroutine setCutoffs(defRcut, defRsw) |
566 |
> |
subroutine setCutoffs(defRcut, defRsw, defSP, defSF) |
567 |
|
|
568 |
|
real(kind=dp),intent(in) :: defRcut, defRsw |
569 |
+ |
logical, intent(in) :: defSP, defSF |
570 |
|
character(len = statusMsgSize) :: errMsg |
571 |
|
integer :: localError |
572 |
|
|
573 |
|
defaultRcut = defRcut |
574 |
|
defaultRsw = defRsw |
575 |
|
|
576 |
< |
defaultDoShift = .false. |
576 |
> |
defaultDoShiftPot = defSP |
577 |
> |
defaultDoShiftFrc = defSF |
578 |
> |
|
579 |
|
if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
580 |
< |
|
581 |
< |
write(errMsg, *) & |
582 |
< |
'cutoffRadius and switchingRadius are set to the same', newline & |
583 |
< |
// tab, 'value. OOPSE will use shifted ', newline & |
584 |
< |
// tab, 'potentials instead of switching functions.' |
585 |
< |
|
586 |
< |
call handleInfo("setCutoffs", errMsg) |
587 |
< |
|
588 |
< |
defaultDoShift = .true. |
589 |
< |
|
580 |
> |
if (defaultDoShiftFrc) then |
581 |
> |
write(errMsg, *) & |
582 |
> |
'cutoffRadius and switchingRadius are set to the', newline & |
583 |
> |
// tab, 'same value. OOPSE will use shifted force', newline & |
584 |
> |
// tab, 'potentials instead of switching functions.' |
585 |
> |
|
586 |
> |
call handleInfo("setCutoffs", errMsg) |
587 |
> |
else |
588 |
> |
write(errMsg, *) & |
589 |
> |
'cutoffRadius and switchingRadius are set to the', newline & |
590 |
> |
// tab, 'same value. OOPSE will use shifted', newline & |
591 |
> |
// tab, 'potentials instead of switching functions.' |
592 |
> |
|
593 |
> |
call handleInfo("setCutoffs", errMsg) |
594 |
> |
|
595 |
> |
defaultDoShiftPot = .true. |
596 |
> |
endif |
597 |
> |
|
598 |
|
endif |
599 |
< |
|
599 |
> |
|
600 |
|
localError = 0 |
601 |
< |
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
601 |
> |
call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, & |
602 |
> |
defaultDoShiftFrc ) |
603 |
|
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
604 |
< |
call setCutoffEAM( defaultRcut, localError) |
605 |
< |
if (localError /= 0) then |
606 |
< |
write(errMsg, *) 'An error has occured in setting the EAM cutoff' |
607 |
< |
call handleError("setCutoffs", errMsg) |
608 |
< |
end if |
592 |
< |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
593 |
< |
|
604 |
> |
call setCutoffEAM( defaultRcut ) |
605 |
> |
call setCutoffSC( defaultRcut ) |
606 |
> |
call set_switch(defaultRsw, defaultRcut) |
607 |
> |
call setHmatDangerousRcutValue(defaultRcut) |
608 |
> |
|
609 |
|
haveDefaultCutoffs = .true. |
610 |
|
haveGtypeCutoffMap = .false. |
611 |
+ |
|
612 |
|
end subroutine setCutoffs |
613 |
|
|
614 |
|
subroutine cWasLame() |
627 |
|
haveGtypeCutoffMap = .false. |
628 |
|
|
629 |
|
end subroutine setCutoffPolicy |
630 |
< |
|
630 |
> |
|
631 |
> |
subroutine setBoxDipole() |
632 |
> |
|
633 |
> |
do_box_dipole = .true. |
634 |
> |
|
635 |
> |
end subroutine setBoxDipole |
636 |
> |
|
637 |
> |
subroutine getBoxDipole( box_dipole ) |
638 |
> |
|
639 |
> |
real(kind=dp), intent(inout), dimension(3) :: box_dipole |
640 |
> |
|
641 |
> |
box_dipole = boxDipole |
642 |
> |
|
643 |
> |
end subroutine getBoxDipole |
644 |
> |
|
645 |
|
subroutine setElectrostaticMethod( thisESM ) |
646 |
|
|
647 |
|
integer, intent(in) :: thisESM |
667 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
668 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
669 |
|
SIM_uses_PBC = SimUsesPBC() |
670 |
< |
|
670 |
> |
SIM_uses_SC = SimUsesSC() |
671 |
> |
SIM_uses_AtomicVirial = SimUsesAtomicVirial() |
672 |
> |
|
673 |
|
haveSIMvariables = .true. |
674 |
|
|
675 |
|
return |
677 |
|
|
678 |
|
subroutine doReadyCheck(error) |
679 |
|
integer, intent(out) :: error |
648 |
– |
|
680 |
|
integer :: myStatus |
681 |
|
|
682 |
|
error = 0 |
689 |
|
call createGtypeCutoffMap() |
690 |
|
endif |
691 |
|
|
661 |
– |
|
692 |
|
if (VisitCutoffsAfterComputing) then |
693 |
< |
call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
693 |
> |
call set_switch(largestRcut, largestRcut) |
694 |
> |
call setHmatDangerousRcutValue(largestRcut) |
695 |
> |
call setCutoffEAM(largestRcut) |
696 |
> |
call setCutoffSC(largestRcut) |
697 |
> |
VisitCutoffsAfterComputing = .false. |
698 |
|
endif |
699 |
|
|
666 |
– |
|
700 |
|
if (.not. haveSIMvariables) then |
701 |
|
call setSimVariables() |
702 |
|
endif |
703 |
|
|
671 |
– |
! if (.not. haveRlist) then |
672 |
– |
! write(default_error, *) 'rList has not been set in doForces!' |
673 |
– |
! error = -1 |
674 |
– |
! return |
675 |
– |
! endif |
676 |
– |
|
704 |
|
if (.not. haveNeighborList) then |
705 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
706 |
|
error = -1 |
707 |
|
return |
708 |
|
end if |
709 |
< |
|
709 |
> |
|
710 |
|
if (.not. haveSaneForceField) then |
711 |
|
write(default_error, *) 'Force Field is not sane in doForces!' |
712 |
|
error = -1 |
713 |
|
return |
714 |
|
end if |
715 |
< |
|
715 |
> |
|
716 |
|
#ifdef IS_MPI |
717 |
|
if (.not. isMPISimSet()) then |
718 |
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
743 |
|
FF_uses_Dipoles = .false. |
744 |
|
FF_uses_GayBerne = .false. |
745 |
|
FF_uses_EAM = .false. |
746 |
+ |
FF_uses_SC = .false. |
747 |
|
|
748 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
749 |
|
nMatches, MatchList) |
760 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
761 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
762 |
|
|
763 |
+ |
call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
764 |
+ |
if (nMatches .gt. 0) FF_uses_SC = .true. |
765 |
|
|
766 |
+ |
|
767 |
|
haveSaneForceField = .true. |
768 |
|
|
769 |
|
if (FF_uses_EAM) then |
828 |
|
integer :: istart, iend |
829 |
|
integer :: ia, jb, atom1, atom2 |
830 |
|
integer :: nlist |
831 |
< |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
831 |
> |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij |
832 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
833 |
|
real( kind = DP ) :: rVal |
834 |
< |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
835 |
< |
real(kind=dp) :: rfpot, mu_i, virial |
834 |
> |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag |
835 |
> |
real(kind=dp) :: rfpot, mu_i |
836 |
|
real(kind=dp):: rCut |
837 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
838 |
|
logical :: is_dp_i |
843 |
|
integer :: loopStart, loopEnd, loop |
844 |
|
integer :: iHash |
845 |
|
integer :: i1 |
815 |
– |
|
846 |
|
|
847 |
+ |
!! the variables for the box dipole moment |
848 |
+ |
#ifdef IS_MPI |
849 |
+ |
integer :: pChgCount_local |
850 |
+ |
integer :: nChgCount_local |
851 |
+ |
real(kind=dp) :: pChg_local |
852 |
+ |
real(kind=dp) :: nChg_local |
853 |
+ |
real(kind=dp), dimension(3) :: pChgPos_local |
854 |
+ |
real(kind=dp), dimension(3) :: nChgPos_local |
855 |
+ |
real(kind=dp), dimension(3) :: dipVec_local |
856 |
+ |
#endif |
857 |
+ |
integer :: pChgCount |
858 |
+ |
integer :: nChgCount |
859 |
+ |
real(kind=dp) :: pChg |
860 |
+ |
real(kind=dp) :: nChg |
861 |
+ |
real(kind=dp) :: chg_value |
862 |
+ |
real(kind=dp), dimension(3) :: pChgPos |
863 |
+ |
real(kind=dp), dimension(3) :: nChgPos |
864 |
+ |
real(kind=dp), dimension(3) :: dipVec |
865 |
+ |
real(kind=dp), dimension(3) :: chgVec |
866 |
+ |
|
867 |
+ |
!! initialize box dipole variables |
868 |
+ |
if (do_box_dipole) then |
869 |
+ |
#ifdef IS_MPI |
870 |
+ |
pChg_local = 0.0_dp |
871 |
+ |
nChg_local = 0.0_dp |
872 |
+ |
pChgCount_local = 0 |
873 |
+ |
nChgCount_local = 0 |
874 |
+ |
do i=1, 3 |
875 |
+ |
pChgPos_local = 0.0_dp |
876 |
+ |
nChgPos_local = 0.0_dp |
877 |
+ |
dipVec_local = 0.0_dp |
878 |
+ |
enddo |
879 |
+ |
#endif |
880 |
+ |
pChg = 0.0_dp |
881 |
+ |
nChg = 0.0_dp |
882 |
+ |
pChgCount = 0 |
883 |
+ |
nChgCount = 0 |
884 |
+ |
chg_value = 0.0_dp |
885 |
+ |
|
886 |
+ |
do i=1, 3 |
887 |
+ |
pChgPos(i) = 0.0_dp |
888 |
+ |
nChgPos(i) = 0.0_dp |
889 |
+ |
dipVec(i) = 0.0_dp |
890 |
+ |
chgVec(i) = 0.0_dp |
891 |
+ |
boxDipole(i) = 0.0_dp |
892 |
+ |
enddo |
893 |
+ |
endif |
894 |
+ |
|
895 |
|
!! initialize local variables |
896 |
|
|
897 |
|
#ifdef IS_MPI |
1037 |
|
|
1038 |
|
list(nlist) = j |
1039 |
|
endif |
1040 |
< |
|
963 |
< |
|
964 |
< |
|
1040 |
> |
|
1041 |
|
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
1042 |
|
|
1043 |
|
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
1044 |
|
if (loop .eq. PAIR_LOOP) then |
1045 |
< |
vij = 0.0d0 |
1046 |
< |
fij(1:3) = 0.0d0 |
1045 |
> |
vij = 0.0_dp |
1046 |
> |
fij(1) = 0.0_dp |
1047 |
> |
fij(2) = 0.0_dp |
1048 |
> |
fij(3) = 0.0_dp |
1049 |
|
endif |
1050 |
|
|
1051 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, & |
974 |
< |
group_switch, in_switching_region) |
1051 |
> |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
1052 |
|
|
1053 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
1054 |
|
|
1063 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
1064 |
|
|
1065 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1066 |
< |
d_atm(1:3) = d_grp(1:3) |
1066 |
> |
d_atm(1) = d_grp(1) |
1067 |
> |
d_atm(2) = d_grp(2) |
1068 |
> |
d_atm(3) = d_grp(3) |
1069 |
|
ratmsq = rgrpsq |
1070 |
|
else |
1071 |
|
#ifdef IS_MPI |
1098 |
|
d_grp, rgrp, rCut) |
1099 |
|
#endif |
1100 |
|
vij = vij + vpair |
1101 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
1101 |
> |
fij(1) = fij(1) + fpair(1) |
1102 |
> |
fij(2) = fij(2) + fpair(2) |
1103 |
> |
fij(3) = fij(3) + fpair(3) |
1104 |
> |
if (do_stress) then |
1105 |
> |
call add_stress_tensor(d_atm, fpair, tau) |
1106 |
> |
endif |
1107 |
|
endif |
1108 |
|
enddo inner |
1109 |
|
enddo |
1111 |
|
if (loop .eq. PAIR_LOOP) then |
1112 |
|
if (in_switching_region) then |
1113 |
|
swderiv = vij*dswdr/rgrp |
1114 |
< |
fij(1) = fij(1) + swderiv*d_grp(1) |
1115 |
< |
fij(2) = fij(2) + swderiv*d_grp(2) |
1116 |
< |
fij(3) = fij(3) + swderiv*d_grp(3) |
1114 |
> |
fg = swderiv*d_grp |
1115 |
> |
|
1116 |
> |
fij(1) = fij(1) + fg(1) |
1117 |
> |
fij(2) = fij(2) + fg(2) |
1118 |
> |
fij(3) = fij(3) + fg(3) |
1119 |
|
|
1120 |
+ |
if (do_stress .and. (n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1121 |
+ |
call add_stress_tensor(d_atm, fg, tau) |
1122 |
+ |
endif |
1123 |
+ |
|
1124 |
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
1125 |
|
atom1=groupListRow(ia) |
1126 |
|
mf = mfactRow(atom1) |
1127 |
+ |
! fg is the force on atom ia due to cutoff group's |
1128 |
+ |
! presence in switching region |
1129 |
+ |
fg = swderiv*d_grp*mf |
1130 |
|
#ifdef IS_MPI |
1131 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
1132 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
1133 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
1131 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fg(1) |
1132 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fg(2) |
1133 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fg(3) |
1134 |
|
#else |
1135 |
< |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
1136 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
1137 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
1135 |
> |
f(1,atom1) = f(1,atom1) + fg(1) |
1136 |
> |
f(2,atom1) = f(2,atom1) + fg(2) |
1137 |
> |
f(3,atom1) = f(3,atom1) + fg(3) |
1138 |
|
#endif |
1139 |
+ |
if (n_in_i .gt. 1) then |
1140 |
+ |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1141 |
+ |
! find the distance between the atom and the center of |
1142 |
+ |
! the cutoff group: |
1143 |
+ |
#ifdef IS_MPI |
1144 |
+ |
call get_interatomic_vector(q_Row(:,atom1), & |
1145 |
+ |
q_group_Row(:,i), dag, rag) |
1146 |
+ |
#else |
1147 |
+ |
call get_interatomic_vector(q(:,atom1), & |
1148 |
+ |
q_group(:,i), dag, rag) |
1149 |
+ |
#endif |
1150 |
+ |
call add_stress_tensor(dag,fg,tau) |
1151 |
+ |
endif |
1152 |
+ |
endif |
1153 |
|
enddo |
1154 |
|
|
1155 |
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1156 |
|
atom2=groupListCol(jb) |
1157 |
|
mf = mfactCol(atom2) |
1158 |
+ |
! fg is the force on atom jb due to cutoff group's |
1159 |
+ |
! presence in switching region |
1160 |
+ |
fg = -swderiv*d_grp*mf |
1161 |
|
#ifdef IS_MPI |
1162 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
1163 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
1164 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
1162 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + fg(1) |
1163 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + fg(2) |
1164 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + fg(3) |
1165 |
|
#else |
1166 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
1167 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1168 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1166 |
> |
f(1,atom2) = f(1,atom2) + fg(1) |
1167 |
> |
f(2,atom2) = f(2,atom2) + fg(2) |
1168 |
> |
f(3,atom2) = f(3,atom2) + fg(3) |
1169 |
|
#endif |
1170 |
+ |
if (n_in_j .gt. 1) then |
1171 |
+ |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1172 |
+ |
! find the distance between the atom and the center of |
1173 |
+ |
! the cutoff group: |
1174 |
+ |
#ifdef IS_MPI |
1175 |
+ |
call get_interatomic_vector(q_Col(:,atom2), & |
1176 |
+ |
q_group_Col(:,j), dag, rag) |
1177 |
+ |
#else |
1178 |
+ |
call get_interatomic_vector(q(:,atom2), & |
1179 |
+ |
q_group(:,j), dag, rag) |
1180 |
+ |
#endif |
1181 |
+ |
call add_stress_tensor(dag,fg,tau) |
1182 |
+ |
endif |
1183 |
+ |
endif |
1184 |
|
enddo |
1185 |
|
endif |
1062 |
– |
|
1063 |
– |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1186 |
|
endif |
1187 |
|
endif |
1188 |
|
endif |
1302 |
|
|
1303 |
|
! prevent overcounting of the skips |
1304 |
|
if (i.lt.j) then |
1305 |
< |
call get_interatomic_vector(q(:,i), & |
1306 |
< |
q(:,j), d_atm, ratmsq) |
1307 |
< |
rVal = dsqrt(ratmsq) |
1186 |
< |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1187 |
< |
in_switching_region) |
1305 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
1306 |
> |
rVal = sqrt(ratmsq) |
1307 |
> |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
1308 |
|
#ifdef IS_MPI |
1309 |
|
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1310 |
|
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1315 |
|
endif |
1316 |
|
enddo |
1317 |
|
endif |
1318 |
+ |
|
1319 |
+ |
if (do_box_dipole) then |
1320 |
+ |
#ifdef IS_MPI |
1321 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
1322 |
+ |
nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
1323 |
+ |
pChgCount_local, nChgCount_local) |
1324 |
+ |
#else |
1325 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
1326 |
+ |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
1327 |
+ |
#endif |
1328 |
+ |
endif |
1329 |
|
enddo |
1330 |
|
endif |
1331 |
< |
|
1331 |
> |
|
1332 |
|
#ifdef IS_MPI |
1202 |
– |
|
1333 |
|
if (do_pot) then |
1334 |
< |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1334 |
> |
#ifdef SINGLE_PRECISION |
1335 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
1336 |
|
mpi_comm_world,mpi_err) |
1337 |
+ |
#else |
1338 |
+ |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
1339 |
+ |
mpi_sum, mpi_comm_world,mpi_err) |
1340 |
+ |
#endif |
1341 |
|
endif |
1342 |
< |
|
1343 |
< |
if (do_stress) then |
1344 |
< |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1345 |
< |
mpi_comm_world,mpi_err) |
1346 |
< |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1347 |
< |
mpi_comm_world,mpi_err) |
1348 |
< |
endif |
1349 |
< |
|
1342 |
> |
|
1343 |
> |
if (do_box_dipole) then |
1344 |
> |
|
1345 |
> |
#ifdef SINGLE_PRECISION |
1346 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
1347 |
> |
mpi_comm_world, mpi_err) |
1348 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
1349 |
> |
mpi_comm_world, mpi_err) |
1350 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
1351 |
> |
mpi_comm_world, mpi_err) |
1352 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,& |
1353 |
> |
mpi_comm_world, mpi_err) |
1354 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, & |
1355 |
> |
mpi_comm_world, mpi_err) |
1356 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, & |
1357 |
> |
mpi_comm_world, mpi_err) |
1358 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
1359 |
> |
mpi_comm_world, mpi_err) |
1360 |
|
#else |
1361 |
< |
|
1362 |
< |
if (do_stress) then |
1363 |
< |
tau = tau_Temp |
1364 |
< |
virial = virial_Temp |
1361 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, & |
1362 |
> |
mpi_comm_world, mpi_err) |
1363 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, & |
1364 |
> |
mpi_comm_world, mpi_err) |
1365 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,& |
1366 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1367 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,& |
1368 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1369 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, & |
1370 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1371 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, & |
1372 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1373 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, & |
1374 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1375 |
> |
#endif |
1376 |
> |
|
1377 |
|
endif |
1378 |
|
|
1379 |
|
#endif |
1380 |
< |
|
1380 |
> |
|
1381 |
> |
if (do_box_dipole) then |
1382 |
> |
! first load the accumulated dipole moment (if dipoles were present) |
1383 |
> |
boxDipole(1) = dipVec(1) |
1384 |
> |
boxDipole(2) = dipVec(2) |
1385 |
> |
boxDipole(3) = dipVec(3) |
1386 |
> |
|
1387 |
> |
! now include the dipole moment due to charges |
1388 |
> |
! use the lesser of the positive and negative charge totals |
1389 |
> |
if (nChg .le. pChg) then |
1390 |
> |
chg_value = nChg |
1391 |
> |
else |
1392 |
> |
chg_value = pChg |
1393 |
> |
endif |
1394 |
> |
|
1395 |
> |
! find the average positions |
1396 |
> |
if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then |
1397 |
> |
pChgPos = pChgPos / pChgCount |
1398 |
> |
nChgPos = nChgPos / nChgCount |
1399 |
> |
endif |
1400 |
> |
|
1401 |
> |
! dipole is from the negative to the positive (physics notation) |
1402 |
> |
chgVec(1) = pChgPos(1) - nChgPos(1) |
1403 |
> |
chgVec(2) = pChgPos(2) - nChgPos(2) |
1404 |
> |
chgVec(3) = pChgPos(3) - nChgPos(3) |
1405 |
> |
|
1406 |
> |
boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value |
1407 |
> |
boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value |
1408 |
> |
boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value |
1409 |
> |
|
1410 |
> |
endif |
1411 |
> |
|
1412 |
|
end subroutine do_force_loop |
1413 |
|
|
1414 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1431 |
|
real ( kind = dp ), intent(inout) :: d_grp(3) |
1432 |
|
real ( kind = dp ), intent(inout) :: rCut |
1433 |
|
real ( kind = dp ) :: r |
1434 |
+ |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
1435 |
|
integer :: me_i, me_j |
1436 |
+ |
integer :: k |
1437 |
|
|
1438 |
|
integer :: iHash |
1439 |
|
|
1440 |
|
r = sqrt(rijsq) |
1441 |
< |
vpair = 0.0d0 |
1442 |
< |
fpair(1:3) = 0.0d0 |
1441 |
> |
|
1442 |
> |
vpair = 0.0_dp |
1443 |
> |
fpair(1:3) = 0.0_dp |
1444 |
|
|
1445 |
|
#ifdef IS_MPI |
1446 |
|
me_i = atid_row(i) |
1478 |
|
endif |
1479 |
|
|
1480 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1481 |
< |
call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1481 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1482 |
|
pot(VDW_POT), A, f, t, do_pot) |
1483 |
|
endif |
1484 |
|
|
1501 |
|
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1502 |
|
pot(METALLIC_POT), f, do_pot) |
1503 |
|
endif |
1313 |
– |
|
1314 |
– |
|
1504 |
|
|
1505 |
|
end subroutine do_pair |
1506 |
|
|
1523 |
|
integer :: me_i, me_j, iHash |
1524 |
|
|
1525 |
|
r = sqrt(rijsq) |
1526 |
< |
|
1526 |
> |
|
1527 |
|
#ifdef IS_MPI |
1528 |
|
me_i = atid_row(i) |
1529 |
|
me_j = atid_col(j) |
1555 |
|
if (FF_uses_SC .and. SIM_uses_SC) then |
1556 |
|
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1557 |
|
endif |
1369 |
– |
|
1370 |
– |
|
1558 |
|
end subroutine do_preforce |
1559 |
|
|
1560 |
|
|
1566 |
|
real( kind = dp ) :: d(3), scaled(3) |
1567 |
|
integer i |
1568 |
|
|
1569 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
1569 |
> |
d(1) = q_j(1) - q_i(1) |
1570 |
> |
d(2) = q_j(2) - q_i(2) |
1571 |
> |
d(3) = q_j(3) - q_i(3) |
1572 |
|
|
1573 |
|
! Wrap back into periodic box if necessary |
1574 |
|
if ( SIM_uses_PBC ) then |
1575 |
|
|
1576 |
|
if( .not.boxIsOrthorhombic ) then |
1577 |
|
! calc the scaled coordinates. |
1578 |
+ |
! scaled = matmul(HmatInv, d) |
1579 |
|
|
1580 |
< |
scaled = matmul(HmatInv, d) |
1581 |
< |
|
1580 |
> |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
1581 |
> |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
1582 |
> |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
1583 |
> |
|
1584 |
|
! wrap the scaled coordinates |
1585 |
|
|
1586 |
< |
scaled = scaled - anint(scaled) |
1586 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1587 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1588 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1589 |
|
|
1396 |
– |
|
1590 |
|
! calc the wrapped real coordinates from the wrapped scaled |
1591 |
|
! coordinates |
1592 |
< |
|
1593 |
< |
d = matmul(Hmat,scaled) |
1592 |
> |
! d = matmul(Hmat,scaled) |
1593 |
> |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
1594 |
> |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
1595 |
> |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
1596 |
|
|
1597 |
|
else |
1598 |
|
! calc the scaled coordinates. |
1599 |
|
|
1600 |
< |
do i = 1, 3 |
1601 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
1600 |
> |
scaled(1) = d(1) * HmatInv(1,1) |
1601 |
> |
scaled(2) = d(2) * HmatInv(2,2) |
1602 |
> |
scaled(3) = d(3) * HmatInv(3,3) |
1603 |
> |
|
1604 |
> |
! wrap the scaled coordinates |
1605 |
> |
|
1606 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1607 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1608 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1609 |
|
|
1610 |
< |
! wrap the scaled coordinates |
1610 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1611 |
> |
! coordinates |
1612 |
|
|
1613 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
1613 |
> |
d(1) = scaled(1)*Hmat(1,1) |
1614 |
> |
d(2) = scaled(2)*Hmat(2,2) |
1615 |
> |
d(3) = scaled(3)*Hmat(3,3) |
1616 |
|
|
1412 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
1413 |
– |
! coordinates |
1414 |
– |
|
1415 |
– |
d(i) = scaled(i)*Hmat(i,i) |
1416 |
– |
enddo |
1617 |
|
endif |
1618 |
|
|
1619 |
|
endif |
1620 |
|
|
1621 |
< |
r_sq = dot_product(d,d) |
1621 |
> |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
1622 |
|
|
1623 |
|
end subroutine get_interatomic_vector |
1624 |
|
|
1656 |
|
call clean_EAM() |
1657 |
|
endif |
1658 |
|
|
1459 |
– |
tau_Temp = 0.0_dp |
1460 |
– |
virial_Temp = 0.0_dp |
1659 |
|
end subroutine zero_work_arrays |
1660 |
|
|
1661 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
1760 |
|
|
1761 |
|
!! This cleans componets of force arrays belonging only to fortran |
1762 |
|
|
1763 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1763 |
> |
subroutine add_stress_tensor(dpair, fpair, tau) |
1764 |
|
|
1765 |
|
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1766 |
+ |
real( kind = dp ), dimension(9), intent(inout) :: tau |
1767 |
|
|
1768 |
|
! because the d vector is the rj - ri vector, and |
1769 |
|
! because fx, fy, fz are the force on atom i, we need a |
1770 |
|
! negative sign here: |
1771 |
|
|
1772 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1773 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1774 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1775 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1776 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1777 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1778 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1779 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1780 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1772 |
> |
tau(1) = tau(1) - dpair(1) * fpair(1) |
1773 |
> |
tau(2) = tau(2) - dpair(1) * fpair(2) |
1774 |
> |
tau(3) = tau(3) - dpair(1) * fpair(3) |
1775 |
> |
tau(4) = tau(4) - dpair(2) * fpair(1) |
1776 |
> |
tau(5) = tau(5) - dpair(2) * fpair(2) |
1777 |
> |
tau(6) = tau(6) - dpair(2) * fpair(3) |
1778 |
> |
tau(7) = tau(7) - dpair(3) * fpair(1) |
1779 |
> |
tau(8) = tau(8) - dpair(3) * fpair(2) |
1780 |
> |
tau(9) = tau(9) - dpair(3) * fpair(3) |
1781 |
|
|
1583 |
– |
virial_Temp = virial_Temp + & |
1584 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1585 |
– |
|
1782 |
|
end subroutine add_stress_tensor |
1783 |
|
|
1784 |
|
end module doForces |