45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.78 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.78 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.86 2007-04-09 18:24:00 gezelter Exp $, $Date: 2007-04-09 18:24:00 $, $Name: not supported by cvs2svn $, $Revision: 1.86 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
64 |
|
use eam |
65 |
|
use suttonchen |
66 |
|
use status |
67 |
– |
use interpolation |
67 |
|
#ifdef IS_MPI |
68 |
|
use mpiSimulation |
69 |
|
#endif |
72 |
|
PRIVATE |
73 |
|
|
74 |
|
#define __FORTRAN90 |
76 |
– |
#include "UseTheForce/fSwitchingFunction.h" |
75 |
|
#include "UseTheForce/fCutoffPolicy.h" |
76 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
77 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
78 |
|
|
81 |
– |
|
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 |
119 |
|
public :: setCutoffs |
120 |
|
public :: cWasLame |
121 |
|
public :: setElectrostaticMethod |
122 |
+ |
public :: setBoxDipole |
123 |
+ |
public :: getBoxDipole |
124 |
|
public :: setCutoffPolicy |
125 |
|
public :: setSkinThickness |
126 |
|
public :: do_force_loop |
151 |
|
end type gtypeCutoffs |
152 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
153 |
|
|
154 |
+ |
real(kind=dp), dimension(3) :: boxDipole |
155 |
+ |
|
156 |
|
contains |
157 |
|
|
158 |
|
subroutine createInteractionHash() |
428 |
|
!! largest cutoff for any atypes present in this group. We also |
429 |
|
!! create gtypes at this point. |
430 |
|
|
431 |
< |
tol = 1.0d-6 |
431 |
> |
tol = 1.0e-6_dp |
432 |
|
nGroupTypesRow = 0 |
433 |
|
nGroupTypesCol = 0 |
434 |
|
do i = istart, iend |
576 |
|
|
577 |
|
write(errMsg, *) & |
578 |
|
'cutoffRadius and switchingRadius are set to the same', newline & |
579 |
< |
// tab, 'value. OOPSE will use shifted ', newline & |
579 |
> |
// tab, 'value. OOPSE will use shifted force van der Waals', newline & |
580 |
|
// tab, 'potentials instead of switching functions.' |
581 |
|
|
582 |
|
call handleInfo("setCutoffs", errMsg) |
584 |
|
defaultDoShift = .true. |
585 |
|
|
586 |
|
endif |
587 |
< |
|
587 |
> |
|
588 |
|
localError = 0 |
589 |
|
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
590 |
|
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
591 |
|
call setCutoffEAM( defaultRcut ) |
592 |
|
call setCutoffSC( defaultRcut ) |
593 |
< |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
593 |
> |
call set_switch(defaultRsw, defaultRcut) |
594 |
|
call setHmatDangerousRcutValue(defaultRcut) |
595 |
< |
|
595 |
> |
|
596 |
|
haveDefaultCutoffs = .true. |
597 |
|
haveGtypeCutoffMap = .false. |
598 |
+ |
|
599 |
|
end subroutine setCutoffs |
600 |
|
|
601 |
|
subroutine cWasLame() |
614 |
|
haveGtypeCutoffMap = .false. |
615 |
|
|
616 |
|
end subroutine setCutoffPolicy |
617 |
< |
|
617 |
> |
|
618 |
> |
subroutine setBoxDipole() |
619 |
> |
|
620 |
> |
do_box_dipole = .true. |
621 |
> |
|
622 |
> |
end subroutine setBoxDipole |
623 |
> |
|
624 |
> |
subroutine getBoxDipole( box_dipole ) |
625 |
> |
|
626 |
> |
real(kind=dp), intent(inout), dimension(3) :: box_dipole |
627 |
> |
|
628 |
> |
box_dipole = boxDipole |
629 |
> |
|
630 |
> |
end subroutine getBoxDipole |
631 |
> |
|
632 |
|
subroutine setElectrostaticMethod( thisESM ) |
633 |
|
|
634 |
|
integer, intent(in) :: thisESM |
655 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
656 |
|
SIM_uses_PBC = SimUsesPBC() |
657 |
|
SIM_uses_SC = SimUsesSC() |
658 |
< |
|
658 |
> |
SIM_uses_AtomicVirial = SimUsesAtomicVirial() |
659 |
> |
|
660 |
|
haveSIMvariables = .true. |
661 |
|
|
662 |
|
return |
664 |
|
|
665 |
|
subroutine doReadyCheck(error) |
666 |
|
integer, intent(out) :: error |
648 |
– |
|
667 |
|
integer :: myStatus |
668 |
|
|
669 |
|
error = 0 |
676 |
|
call createGtypeCutoffMap() |
677 |
|
endif |
678 |
|
|
661 |
– |
|
679 |
|
if (VisitCutoffsAfterComputing) then |
680 |
< |
call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
680 |
> |
call set_switch(largestRcut, largestRcut) |
681 |
|
call setHmatDangerousRcutValue(largestRcut) |
665 |
– |
call setLJsplineRmax(largestRcut) |
682 |
|
call setCutoffEAM(largestRcut) |
683 |
|
call setCutoffSC(largestRcut) |
684 |
|
VisitCutoffsAfterComputing = .false. |
685 |
|
endif |
686 |
|
|
671 |
– |
|
687 |
|
if (.not. haveSIMvariables) then |
688 |
|
call setSimVariables() |
689 |
|
endif |
690 |
|
|
676 |
– |
! if (.not. haveRlist) then |
677 |
– |
! write(default_error, *) 'rList has not been set in doForces!' |
678 |
– |
! error = -1 |
679 |
– |
! return |
680 |
– |
! endif |
681 |
– |
|
691 |
|
if (.not. haveNeighborList) then |
692 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
693 |
|
error = -1 |
694 |
|
return |
695 |
|
end if |
696 |
< |
|
696 |
> |
|
697 |
|
if (.not. haveSaneForceField) then |
698 |
|
write(default_error, *) 'Force Field is not sane in doForces!' |
699 |
|
error = -1 |
700 |
|
return |
701 |
|
end if |
702 |
< |
|
702 |
> |
|
703 |
|
#ifdef IS_MPI |
704 |
|
if (.not. isMPISimSet()) then |
705 |
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
815 |
|
integer :: istart, iend |
816 |
|
integer :: ia, jb, atom1, atom2 |
817 |
|
integer :: nlist |
818 |
< |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
818 |
> |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij |
819 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
820 |
|
real( kind = DP ) :: rVal |
821 |
< |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
822 |
< |
real(kind=dp) :: rfpot, mu_i, virial |
821 |
> |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag |
822 |
> |
real(kind=dp) :: rfpot, mu_i |
823 |
|
real(kind=dp):: rCut |
824 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
825 |
|
logical :: is_dp_i |
830 |
|
integer :: loopStart, loopEnd, loop |
831 |
|
integer :: iHash |
832 |
|
integer :: i1 |
833 |
< |
|
833 |
> |
|
834 |
> |
!! the variables for the box dipole moment |
835 |
> |
#ifdef IS_MPI |
836 |
> |
integer :: pChgCount_local |
837 |
> |
integer :: nChgCount_local |
838 |
> |
real(kind=dp) :: pChg_local |
839 |
> |
real(kind=dp) :: nChg_local |
840 |
> |
real(kind=dp), dimension(3) :: pChgPos_local |
841 |
> |
real(kind=dp), dimension(3) :: nChgPos_local |
842 |
> |
real(kind=dp), dimension(3) :: dipVec_local |
843 |
> |
#endif |
844 |
> |
integer :: pChgCount |
845 |
> |
integer :: nChgCount |
846 |
> |
real(kind=dp) :: pChg |
847 |
> |
real(kind=dp) :: nChg |
848 |
> |
real(kind=dp) :: chg_value |
849 |
> |
real(kind=dp), dimension(3) :: pChgPos |
850 |
> |
real(kind=dp), dimension(3) :: nChgPos |
851 |
> |
real(kind=dp), dimension(3) :: dipVec |
852 |
> |
real(kind=dp), dimension(3) :: chgVec |
853 |
> |
|
854 |
> |
!! initialize box dipole variables |
855 |
> |
if (do_box_dipole) then |
856 |
> |
#ifdef IS_MPI |
857 |
> |
pChg_local = 0.0_dp |
858 |
> |
nChg_local = 0.0_dp |
859 |
> |
pChgCount_local = 0 |
860 |
> |
nChgCount_local = 0 |
861 |
> |
do i=1, 3 |
862 |
> |
pChgPos_local = 0.0_dp |
863 |
> |
nChgPos_local = 0.0_dp |
864 |
> |
dipVec_local = 0.0_dp |
865 |
> |
enddo |
866 |
> |
#endif |
867 |
> |
pChg = 0.0_dp |
868 |
> |
nChg = 0.0_dp |
869 |
> |
pChgCount = 0 |
870 |
> |
nChgCount = 0 |
871 |
> |
chg_value = 0.0_dp |
872 |
> |
|
873 |
> |
do i=1, 3 |
874 |
> |
pChgPos(i) = 0.0_dp |
875 |
> |
nChgPos(i) = 0.0_dp |
876 |
> |
dipVec(i) = 0.0_dp |
877 |
> |
chgVec(i) = 0.0_dp |
878 |
> |
boxDipole(i) = 0.0_dp |
879 |
> |
enddo |
880 |
> |
endif |
881 |
|
|
882 |
|
!! initialize local variables |
883 |
|
|
1024 |
|
|
1025 |
|
list(nlist) = j |
1026 |
|
endif |
1027 |
< |
|
972 |
< |
|
973 |
< |
|
1027 |
> |
|
1028 |
|
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
1029 |
|
|
1030 |
|
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
1031 |
|
if (loop .eq. PAIR_LOOP) then |
1032 |
< |
vij = 0.0d0 |
1032 |
> |
vij = 0.0_dp |
1033 |
|
fij(1) = 0.0_dp |
1034 |
|
fij(2) = 0.0_dp |
1035 |
|
fij(3) = 0.0_dp |
1036 |
|
endif |
1037 |
|
|
1038 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, & |
985 |
< |
group_switch, in_switching_region) |
1038 |
> |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
1039 |
|
|
1040 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
1041 |
|
|
1088 |
|
fij(1) = fij(1) + fpair(1) |
1089 |
|
fij(2) = fij(2) + fpair(2) |
1090 |
|
fij(3) = fij(3) + fpair(3) |
1091 |
+ |
if (do_stress) then |
1092 |
+ |
call add_stress_tensor(d_atm, fpair, tau) |
1093 |
+ |
endif |
1094 |
|
endif |
1095 |
|
enddo inner |
1096 |
|
enddo |
1105 |
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
1106 |
|
atom1=groupListRow(ia) |
1107 |
|
mf = mfactRow(atom1) |
1108 |
+ |
! fg is the force on atom ia due to cutoff group's |
1109 |
+ |
! presence in switching region |
1110 |
+ |
fg = swderiv*d_grp*mf |
1111 |
|
#ifdef IS_MPI |
1112 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
1113 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
1114 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
1112 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fg(1) |
1113 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fg(2) |
1114 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fg(3) |
1115 |
|
#else |
1116 |
< |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
1117 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
1118 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
1116 |
> |
f(1,atom1) = f(1,atom1) + fg(1) |
1117 |
> |
f(2,atom1) = f(2,atom1) + fg(2) |
1118 |
> |
f(3,atom1) = f(3,atom1) + fg(3) |
1119 |
> |
#endif |
1120 |
> |
if (n_in_i .gt. 1) then |
1121 |
> |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1122 |
> |
! find the distance between the atom and the center of |
1123 |
> |
! the cutoff group: |
1124 |
> |
#ifdef IS_MPI |
1125 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
1126 |
> |
q_group_Row(:,i), dag, rag) |
1127 |
> |
#else |
1128 |
> |
call get_interatomic_vector(q(:,atom1), & |
1129 |
> |
q_group(:,i), dag, rag) |
1130 |
|
#endif |
1131 |
+ |
call add_stress_tensor(dag,fg,tau) |
1132 |
+ |
endif |
1133 |
+ |
endif |
1134 |
|
enddo |
1135 |
|
|
1136 |
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1137 |
|
atom2=groupListCol(jb) |
1138 |
|
mf = mfactCol(atom2) |
1139 |
+ |
! fg is the force on atom jb due to cutoff group's |
1140 |
+ |
! presence in switching region |
1141 |
+ |
fg = -swderiv*d_grp*mf |
1142 |
|
#ifdef IS_MPI |
1143 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
1144 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
1145 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
1143 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + fg(1) |
1144 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + fg(2) |
1145 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + fg(3) |
1146 |
|
#else |
1147 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
1148 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1149 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1147 |
> |
f(1,atom2) = f(1,atom2) + fg(1) |
1148 |
> |
f(2,atom2) = f(2,atom2) + fg(2) |
1149 |
> |
f(3,atom2) = f(3,atom2) + fg(3) |
1150 |
|
#endif |
1151 |
+ |
if (n_in_j .gt. 1) then |
1152 |
+ |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1153 |
+ |
! find the distance between the atom and the center of |
1154 |
+ |
! the cutoff group: |
1155 |
+ |
#ifdef IS_MPI |
1156 |
+ |
call get_interatomic_vector(q_Col(:,atom2), & |
1157 |
+ |
q_group_Col(:,j), dag, rag) |
1158 |
+ |
#else |
1159 |
+ |
call get_interatomic_vector(q(:,atom2), & |
1160 |
+ |
q_group(:,j), dag, rag) |
1161 |
+ |
#endif |
1162 |
+ |
call add_stress_tensor(dag,fg,tau) |
1163 |
+ |
endif |
1164 |
+ |
endif |
1165 |
|
enddo |
1166 |
|
endif |
1077 |
– |
|
1078 |
– |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1167 |
|
endif |
1168 |
|
endif |
1169 |
|
endif |
1283 |
|
|
1284 |
|
! prevent overcounting of the skips |
1285 |
|
if (i.lt.j) then |
1286 |
< |
call get_interatomic_vector(q(:,i), & |
1287 |
< |
q(:,j), d_atm, ratmsq) |
1288 |
< |
rVal = dsqrt(ratmsq) |
1201 |
< |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1202 |
< |
in_switching_region) |
1286 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
1287 |
> |
rVal = sqrt(ratmsq) |
1288 |
> |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
1289 |
|
#ifdef IS_MPI |
1290 |
|
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1291 |
|
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1296 |
|
endif |
1297 |
|
enddo |
1298 |
|
endif |
1299 |
+ |
|
1300 |
+ |
if (do_box_dipole) then |
1301 |
+ |
#ifdef IS_MPI |
1302 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
1303 |
+ |
nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
1304 |
+ |
pChgCount_local, nChgCount_local) |
1305 |
+ |
#else |
1306 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
1307 |
+ |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
1308 |
+ |
#endif |
1309 |
+ |
endif |
1310 |
|
enddo |
1311 |
|
endif |
1312 |
< |
|
1312 |
> |
|
1313 |
|
#ifdef IS_MPI |
1217 |
– |
|
1314 |
|
if (do_pot) then |
1315 |
< |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1315 |
> |
#ifdef SINGLE_PRECISION |
1316 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
1317 |
|
mpi_comm_world,mpi_err) |
1318 |
+ |
#else |
1319 |
+ |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
1320 |
+ |
mpi_sum, mpi_comm_world,mpi_err) |
1321 |
+ |
#endif |
1322 |
|
endif |
1323 |
< |
|
1324 |
< |
if (do_stress) then |
1325 |
< |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1326 |
< |
mpi_comm_world,mpi_err) |
1327 |
< |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1328 |
< |
mpi_comm_world,mpi_err) |
1329 |
< |
endif |
1330 |
< |
|
1323 |
> |
|
1324 |
> |
if (do_box_dipole) then |
1325 |
> |
|
1326 |
> |
#ifdef SINGLE_PRECISION |
1327 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
1328 |
> |
mpi_comm_world, mpi_err) |
1329 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
1330 |
> |
mpi_comm_world, mpi_err) |
1331 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
1332 |
> |
mpi_comm_world, mpi_err) |
1333 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,& |
1334 |
> |
mpi_comm_world, mpi_err) |
1335 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, & |
1336 |
> |
mpi_comm_world, mpi_err) |
1337 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, & |
1338 |
> |
mpi_comm_world, mpi_err) |
1339 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
1340 |
> |
mpi_comm_world, mpi_err) |
1341 |
|
#else |
1342 |
< |
|
1343 |
< |
if (do_stress) then |
1344 |
< |
tau = tau_Temp |
1345 |
< |
virial = virial_Temp |
1342 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, & |
1343 |
> |
mpi_comm_world, mpi_err) |
1344 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, & |
1345 |
> |
mpi_comm_world, mpi_err) |
1346 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,& |
1347 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1348 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,& |
1349 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1350 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, & |
1351 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1352 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, & |
1353 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1354 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, & |
1355 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1356 |
> |
#endif |
1357 |
> |
|
1358 |
|
endif |
1359 |
|
|
1360 |
|
#endif |
1361 |
< |
|
1361 |
> |
|
1362 |
> |
if (do_box_dipole) then |
1363 |
> |
! first load the accumulated dipole moment (if dipoles were present) |
1364 |
> |
boxDipole(1) = dipVec(1) |
1365 |
> |
boxDipole(2) = dipVec(2) |
1366 |
> |
boxDipole(3) = dipVec(3) |
1367 |
> |
|
1368 |
> |
! now include the dipole moment due to charges |
1369 |
> |
! use the lesser of the positive and negative charge totals |
1370 |
> |
if (nChg .le. pChg) then |
1371 |
> |
chg_value = nChg |
1372 |
> |
else |
1373 |
> |
chg_value = pChg |
1374 |
> |
endif |
1375 |
> |
|
1376 |
> |
! find the average positions |
1377 |
> |
if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then |
1378 |
> |
pChgPos = pChgPos / pChgCount |
1379 |
> |
nChgPos = nChgPos / nChgCount |
1380 |
> |
endif |
1381 |
> |
|
1382 |
> |
! dipole is from the negative to the positive (physics notation) |
1383 |
> |
chgVec(1) = pChgPos(1) - nChgPos(1) |
1384 |
> |
chgVec(2) = pChgPos(2) - nChgPos(2) |
1385 |
> |
chgVec(3) = pChgPos(3) - nChgPos(3) |
1386 |
> |
|
1387 |
> |
boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value |
1388 |
> |
boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value |
1389 |
> |
boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value |
1390 |
> |
|
1391 |
> |
endif |
1392 |
> |
|
1393 |
|
end subroutine do_force_loop |
1394 |
|
|
1395 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1412 |
|
real ( kind = dp ), intent(inout) :: d_grp(3) |
1413 |
|
real ( kind = dp ), intent(inout) :: rCut |
1414 |
|
real ( kind = dp ) :: r |
1415 |
+ |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
1416 |
|
integer :: me_i, me_j |
1417 |
+ |
integer :: k |
1418 |
|
|
1419 |
|
integer :: iHash |
1420 |
|
|
1421 |
|
r = sqrt(rijsq) |
1422 |
< |
vpair = 0.0d0 |
1423 |
< |
fpair(1:3) = 0.0d0 |
1422 |
> |
|
1423 |
> |
vpair = 0.0_dp |
1424 |
> |
fpair(1:3) = 0.0_dp |
1425 |
|
|
1426 |
|
#ifdef IS_MPI |
1427 |
|
me_i = atid_row(i) |
1459 |
|
endif |
1460 |
|
|
1461 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1462 |
< |
call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1462 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1463 |
|
pot(VDW_POT), A, f, t, do_pot) |
1464 |
|
endif |
1465 |
|
|
1482 |
|
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1483 |
|
pot(METALLIC_POT), f, do_pot) |
1484 |
|
endif |
1328 |
– |
|
1329 |
– |
|
1485 |
|
|
1486 |
|
end subroutine do_pair |
1487 |
|
|
1504 |
|
integer :: me_i, me_j, iHash |
1505 |
|
|
1506 |
|
r = sqrt(rijsq) |
1507 |
< |
|
1507 |
> |
|
1508 |
|
#ifdef IS_MPI |
1509 |
|
me_i = atid_row(i) |
1510 |
|
me_j = atid_col(j) |
1536 |
|
if (FF_uses_SC .and. SIM_uses_SC) then |
1537 |
|
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1538 |
|
endif |
1384 |
– |
|
1385 |
– |
|
1539 |
|
end subroutine do_preforce |
1540 |
|
|
1541 |
|
|
1556 |
|
|
1557 |
|
if( .not.boxIsOrthorhombic ) then |
1558 |
|
! calc the scaled coordinates. |
1559 |
+ |
! scaled = matmul(HmatInv, d) |
1560 |
|
|
1561 |
< |
scaled = matmul(HmatInv, d) |
1562 |
< |
|
1561 |
> |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
1562 |
> |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
1563 |
> |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
1564 |
> |
|
1565 |
|
! wrap the scaled coordinates |
1566 |
|
|
1567 |
< |
scaled = scaled - anint(scaled) |
1567 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1568 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1569 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1570 |
|
|
1413 |
– |
|
1571 |
|
! calc the wrapped real coordinates from the wrapped scaled |
1572 |
|
! coordinates |
1573 |
+ |
! d = matmul(Hmat,scaled) |
1574 |
+ |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
1575 |
+ |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
1576 |
+ |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
1577 |
|
|
1417 |
– |
d = matmul(Hmat,scaled) |
1418 |
– |
|
1578 |
|
else |
1579 |
|
! calc the scaled coordinates. |
1580 |
|
|
1422 |
– |
|
1581 |
|
scaled(1) = d(1) * HmatInv(1,1) |
1582 |
|
scaled(2) = d(2) * HmatInv(2,2) |
1583 |
|
scaled(3) = d(3) * HmatInv(3,3) |
1584 |
|
|
1585 |
|
! wrap the scaled coordinates |
1586 |
|
|
1587 |
< |
scaled(1) = scaled(1) - dnint(scaled(1)) |
1588 |
< |
scaled(2) = scaled(2) - dnint(scaled(2)) |
1589 |
< |
scaled(3) = scaled(3) - dnint(scaled(3)) |
1587 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1588 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1589 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1590 |
|
|
1591 |
|
! calc the wrapped real coordinates from the wrapped scaled |
1592 |
|
! coordinates |
1637 |
|
call clean_EAM() |
1638 |
|
endif |
1639 |
|
|
1482 |
– |
tau_Temp = 0.0_dp |
1483 |
– |
virial_Temp = 0.0_dp |
1640 |
|
end subroutine zero_work_arrays |
1641 |
|
|
1642 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
1741 |
|
|
1742 |
|
!! This cleans componets of force arrays belonging only to fortran |
1743 |
|
|
1744 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1744 |
> |
subroutine add_stress_tensor(dpair, fpair, tau) |
1745 |
|
|
1746 |
|
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1747 |
+ |
real( kind = dp ), dimension(9), intent(inout) :: tau |
1748 |
|
|
1749 |
|
! because the d vector is the rj - ri vector, and |
1750 |
|
! because fx, fy, fz are the force on atom i, we need a |
1751 |
|
! negative sign here: |
1752 |
|
|
1753 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1754 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1755 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1756 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1757 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1758 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1759 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1760 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1761 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1753 |
> |
tau(1) = tau(1) - dpair(1) * fpair(1) |
1754 |
> |
tau(2) = tau(2) - dpair(1) * fpair(2) |
1755 |
> |
tau(3) = tau(3) - dpair(1) * fpair(3) |
1756 |
> |
tau(4) = tau(4) - dpair(2) * fpair(1) |
1757 |
> |
tau(5) = tau(5) - dpair(2) * fpair(2) |
1758 |
> |
tau(6) = tau(6) - dpair(2) * fpair(3) |
1759 |
> |
tau(7) = tau(7) - dpair(3) * fpair(1) |
1760 |
> |
tau(8) = tau(8) - dpair(3) * fpair(2) |
1761 |
> |
tau(9) = tau(9) - dpair(3) * fpair(3) |
1762 |
|
|
1606 |
– |
virial_Temp = virial_Temp + & |
1607 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1608 |
– |
|
1763 |
|
end subroutine add_stress_tensor |
1764 |
|
|
1765 |
|
end module doForces |