| 45 |
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|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.71 2005-12-15 21:43:16 gezelter Exp $, $Date: 2005-12-15 21:43:16 $, $Name: not supported by cvs2svn $, $Revision: 1.71 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.90 2007-05-22 19:30:27 chuckv Exp $, $Date: 2007-05-22 19:30:27 $, $Name: not supported by cvs2svn $, $Revision: 1.90 $ |
| 49 |
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| 50 |
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| 51 |
|
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 |
| 152 |
|
end type gtypeCutoffs |
| 153 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
| 154 |
|
|
| 155 |
+ |
real(kind=dp), dimension(3) :: boxDipole |
| 156 |
+ |
|
| 157 |
|
contains |
| 158 |
|
|
| 159 |
|
subroutine createInteractionHash() |
| 286 |
|
logical :: i_is_GB |
| 287 |
|
logical :: i_is_EAM |
| 288 |
|
logical :: i_is_Shape |
| 289 |
+ |
logical :: i_is_SC |
| 290 |
|
logical :: GtypeFound |
| 291 |
|
|
| 292 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
| 316 |
|
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 317 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 318 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 319 |
< |
|
| 319 |
> |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
| 320 |
|
|
| 321 |
|
if (haveDefaultCutoffs) then |
| 322 |
|
atypeMaxCutoff(i) = defaultRcut |
| 347 |
|
endif |
| 348 |
|
if (i_is_Shape) then |
| 349 |
|
thisRcut = getShapeCut(i) |
| 350 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 351 |
+ |
endif |
| 352 |
+ |
if (i_is_SC) then |
| 353 |
+ |
thisRcut = getSCCut(i) |
| 354 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 355 |
|
endif |
| 356 |
|
endif |
| 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. |
| 577 |
< |
if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
| 567 |
< |
|
| 568 |
< |
write(errMsg, *) & |
| 569 |
< |
'cutoffRadius and switchingRadius are set to the same', newline & |
| 570 |
< |
// tab, 'value. OOPSE will use shifted ', newline & |
| 571 |
< |
// tab, 'potentials instead of switching functions.' |
| 572 |
< |
|
| 573 |
< |
call handleInfo("setCutoffs", errMsg) |
| 574 |
< |
|
| 575 |
< |
defaultDoShift = .true. |
| 576 |
< |
|
| 577 |
< |
endif |
| 576 |
> |
defaultDoShiftPot = defSP |
| 577 |
> |
defaultDoShiftFrc = defSF |
| 578 |
|
|
| 579 |
< |
localError = 0 |
| 580 |
< |
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
| 581 |
< |
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
| 582 |
< |
call setCutoffEAM( defaultRcut, localError) |
| 583 |
< |
if (localError /= 0) then |
| 584 |
< |
write(errMsg, *) 'An error has occured in setting the EAM cutoff' |
| 585 |
< |
call handleError("setCutoffs", errMsg) |
| 586 |
< |
end if |
| 587 |
< |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
| 588 |
< |
|
| 579 |
> |
if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
| 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 |
> |
|
| 600 |
> |
localError = 0 |
| 601 |
> |
call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, & |
| 602 |
> |
defaultDoShiftFrc ) |
| 603 |
> |
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
| 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 |
| 643 |
– |
|
| 680 |
|
integer :: myStatus |
| 681 |
|
|
| 682 |
|
error = 0 |
| 689 |
|
call createGtypeCutoffMap() |
| 690 |
|
endif |
| 691 |
|
|
| 656 |
– |
|
| 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 |
|
|
| 661 |
– |
|
| 700 |
|
if (.not. haveSIMvariables) then |
| 701 |
|
call setSimVariables() |
| 702 |
|
endif |
| 703 |
|
|
| 666 |
– |
! if (.not. haveRlist) then |
| 667 |
– |
! write(default_error, *) 'rList has not been set in doForces!' |
| 668 |
– |
! error = -1 |
| 669 |
– |
! return |
| 670 |
– |
! endif |
| 671 |
– |
|
| 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 |
| 846 |
< |
|
| 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 |
|
|
| 1037 |
|
|
| 1038 |
|
list(nlist) = j |
| 1039 |
|
endif |
| 1040 |
< |
|
| 958 |
< |
|
| 959 |
< |
|
| 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, & |
| 969 |
< |
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 |
| 1057 |
– |
|
| 1058 |
– |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 1186 |
|
endif |
| 1187 |
|
endif |
| 1188 |
|
endif |
| 1205 |
|
endif |
| 1206 |
|
|
| 1207 |
|
if (loop .eq. PREPAIR_LOOP) then |
| 1208 |
+ |
#ifdef IS_MPI |
| 1209 |
+ |
call do_preforce(nlocal, pot_local) |
| 1210 |
+ |
#else |
| 1211 |
|
call do_preforce(nlocal, pot) |
| 1212 |
+ |
#endif |
| 1213 |
|
endif |
| 1214 |
|
|
| 1215 |
|
enddo |
| 1306 |
|
|
| 1307 |
|
! prevent overcounting of the skips |
| 1308 |
|
if (i.lt.j) then |
| 1309 |
< |
call get_interatomic_vector(q(:,i), & |
| 1310 |
< |
q(:,j), d_atm, ratmsq) |
| 1311 |
< |
rVal = dsqrt(ratmsq) |
| 1181 |
< |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
| 1182 |
< |
in_switching_region) |
| 1309 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
| 1310 |
> |
rVal = sqrt(ratmsq) |
| 1311 |
> |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
| 1312 |
|
#ifdef IS_MPI |
| 1313 |
|
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1314 |
|
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
| 1319 |
|
endif |
| 1320 |
|
enddo |
| 1321 |
|
endif |
| 1322 |
+ |
|
| 1323 |
+ |
if (do_box_dipole) then |
| 1324 |
+ |
#ifdef IS_MPI |
| 1325 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
| 1326 |
+ |
nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
| 1327 |
+ |
pChgCount_local, nChgCount_local) |
| 1328 |
+ |
#else |
| 1329 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
| 1330 |
+ |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
| 1331 |
+ |
#endif |
| 1332 |
+ |
endif |
| 1333 |
|
enddo |
| 1334 |
|
endif |
| 1335 |
< |
|
| 1335 |
> |
|
| 1336 |
|
#ifdef IS_MPI |
| 1197 |
– |
|
| 1337 |
|
if (do_pot) then |
| 1338 |
< |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
| 1338 |
> |
#ifdef SINGLE_PRECISION |
| 1339 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
| 1340 |
|
mpi_comm_world,mpi_err) |
| 1341 |
+ |
#else |
| 1342 |
+ |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
| 1343 |
+ |
mpi_sum, mpi_comm_world,mpi_err) |
| 1344 |
+ |
#endif |
| 1345 |
|
endif |
| 1346 |
< |
|
| 1347 |
< |
if (do_stress) then |
| 1348 |
< |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1349 |
< |
mpi_comm_world,mpi_err) |
| 1350 |
< |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1351 |
< |
mpi_comm_world,mpi_err) |
| 1352 |
< |
endif |
| 1353 |
< |
|
| 1346 |
> |
|
| 1347 |
> |
if (do_box_dipole) then |
| 1348 |
> |
|
| 1349 |
> |
#ifdef SINGLE_PRECISION |
| 1350 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
| 1351 |
> |
mpi_comm_world, mpi_err) |
| 1352 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
| 1353 |
> |
mpi_comm_world, mpi_err) |
| 1354 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
| 1355 |
> |
mpi_comm_world, mpi_err) |
| 1356 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,& |
| 1357 |
> |
mpi_comm_world, mpi_err) |
| 1358 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, & |
| 1359 |
> |
mpi_comm_world, mpi_err) |
| 1360 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, & |
| 1361 |
> |
mpi_comm_world, mpi_err) |
| 1362 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
| 1363 |
> |
mpi_comm_world, mpi_err) |
| 1364 |
|
#else |
| 1365 |
< |
|
| 1366 |
< |
if (do_stress) then |
| 1367 |
< |
tau = tau_Temp |
| 1368 |
< |
virial = virial_Temp |
| 1365 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, & |
| 1366 |
> |
mpi_comm_world, mpi_err) |
| 1367 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, & |
| 1368 |
> |
mpi_comm_world, mpi_err) |
| 1369 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,& |
| 1370 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
| 1371 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,& |
| 1372 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
| 1373 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, & |
| 1374 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
| 1375 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, & |
| 1376 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
| 1377 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, & |
| 1378 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
| 1379 |
> |
#endif |
| 1380 |
> |
|
| 1381 |
|
endif |
| 1382 |
|
|
| 1383 |
|
#endif |
| 1384 |
< |
|
| 1384 |
> |
|
| 1385 |
> |
if (do_box_dipole) then |
| 1386 |
> |
! first load the accumulated dipole moment (if dipoles were present) |
| 1387 |
> |
boxDipole(1) = dipVec(1) |
| 1388 |
> |
boxDipole(2) = dipVec(2) |
| 1389 |
> |
boxDipole(3) = dipVec(3) |
| 1390 |
> |
|
| 1391 |
> |
! now include the dipole moment due to charges |
| 1392 |
> |
! use the lesser of the positive and negative charge totals |
| 1393 |
> |
if (nChg .le. pChg) then |
| 1394 |
> |
chg_value = nChg |
| 1395 |
> |
else |
| 1396 |
> |
chg_value = pChg |
| 1397 |
> |
endif |
| 1398 |
> |
|
| 1399 |
> |
! find the average positions |
| 1400 |
> |
if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then |
| 1401 |
> |
pChgPos = pChgPos / pChgCount |
| 1402 |
> |
nChgPos = nChgPos / nChgCount |
| 1403 |
> |
endif |
| 1404 |
> |
|
| 1405 |
> |
! dipole is from the negative to the positive (physics notation) |
| 1406 |
> |
chgVec(1) = pChgPos(1) - nChgPos(1) |
| 1407 |
> |
chgVec(2) = pChgPos(2) - nChgPos(2) |
| 1408 |
> |
chgVec(3) = pChgPos(3) - nChgPos(3) |
| 1409 |
> |
|
| 1410 |
> |
boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value |
| 1411 |
> |
boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value |
| 1412 |
> |
boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value |
| 1413 |
> |
|
| 1414 |
> |
endif |
| 1415 |
> |
|
| 1416 |
|
end subroutine do_force_loop |
| 1417 |
|
|
| 1418 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1435 |
|
real ( kind = dp ), intent(inout) :: d_grp(3) |
| 1436 |
|
real ( kind = dp ), intent(inout) :: rCut |
| 1437 |
|
real ( kind = dp ) :: r |
| 1438 |
+ |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
| 1439 |
|
integer :: me_i, me_j |
| 1440 |
+ |
integer :: k |
| 1441 |
|
|
| 1442 |
|
integer :: iHash |
| 1443 |
|
|
| 1444 |
|
r = sqrt(rijsq) |
| 1445 |
< |
vpair = 0.0d0 |
| 1446 |
< |
fpair(1:3) = 0.0d0 |
| 1445 |
> |
|
| 1446 |
> |
vpair = 0.0_dp |
| 1447 |
> |
fpair(1:3) = 0.0_dp |
| 1448 |
|
|
| 1449 |
|
#ifdef IS_MPI |
| 1450 |
|
me_i = atid_row(i) |
| 1482 |
|
endif |
| 1483 |
|
|
| 1484 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1485 |
< |
call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1485 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1486 |
|
pot(VDW_POT), A, f, t, do_pot) |
| 1487 |
|
endif |
| 1488 |
|
|
| 1505 |
|
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1506 |
|
pot(METALLIC_POT), f, do_pot) |
| 1507 |
|
endif |
| 1308 |
– |
|
| 1309 |
– |
|
| 1508 |
|
|
| 1509 |
|
end subroutine do_pair |
| 1510 |
|
|
| 1527 |
|
integer :: me_i, me_j, iHash |
| 1528 |
|
|
| 1529 |
|
r = sqrt(rijsq) |
| 1530 |
< |
|
| 1530 |
> |
|
| 1531 |
|
#ifdef IS_MPI |
| 1532 |
|
me_i = atid_row(i) |
| 1533 |
|
me_j = atid_col(j) |
| 1559 |
|
if (FF_uses_SC .and. SIM_uses_SC) then |
| 1560 |
|
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1561 |
|
endif |
| 1364 |
– |
|
| 1365 |
– |
|
| 1562 |
|
end subroutine do_preforce |
| 1563 |
|
|
| 1564 |
|
|
| 1570 |
|
real( kind = dp ) :: d(3), scaled(3) |
| 1571 |
|
integer i |
| 1572 |
|
|
| 1573 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1573 |
> |
d(1) = q_j(1) - q_i(1) |
| 1574 |
> |
d(2) = q_j(2) - q_i(2) |
| 1575 |
> |
d(3) = q_j(3) - q_i(3) |
| 1576 |
|
|
| 1577 |
|
! Wrap back into periodic box if necessary |
| 1578 |
|
if ( SIM_uses_PBC ) then |
| 1579 |
|
|
| 1580 |
|
if( .not.boxIsOrthorhombic ) then |
| 1581 |
|
! calc the scaled coordinates. |
| 1582 |
+ |
! scaled = matmul(HmatInv, d) |
| 1583 |
|
|
| 1584 |
< |
scaled = matmul(HmatInv, d) |
| 1585 |
< |
|
| 1584 |
> |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
| 1585 |
> |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
| 1586 |
> |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
| 1587 |
> |
|
| 1588 |
|
! wrap the scaled coordinates |
| 1589 |
|
|
| 1590 |
< |
scaled = scaled - anint(scaled) |
| 1590 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
| 1591 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
| 1592 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
| 1593 |
|
|
| 1391 |
– |
|
| 1594 |
|
! calc the wrapped real coordinates from the wrapped scaled |
| 1595 |
|
! coordinates |
| 1596 |
< |
|
| 1597 |
< |
d = matmul(Hmat,scaled) |
| 1596 |
> |
! d = matmul(Hmat,scaled) |
| 1597 |
> |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
| 1598 |
> |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
| 1599 |
> |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
| 1600 |
|
|
| 1601 |
|
else |
| 1602 |
|
! calc the scaled coordinates. |
| 1603 |
|
|
| 1604 |
< |
do i = 1, 3 |
| 1605 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
| 1604 |
> |
scaled(1) = d(1) * HmatInv(1,1) |
| 1605 |
> |
scaled(2) = d(2) * HmatInv(2,2) |
| 1606 |
> |
scaled(3) = d(3) * HmatInv(3,3) |
| 1607 |
> |
|
| 1608 |
> |
! wrap the scaled coordinates |
| 1609 |
> |
|
| 1610 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
| 1611 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
| 1612 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
| 1613 |
|
|
| 1614 |
< |
! wrap the scaled coordinates |
| 1614 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 1615 |
> |
! coordinates |
| 1616 |
|
|
| 1617 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1617 |
> |
d(1) = scaled(1)*Hmat(1,1) |
| 1618 |
> |
d(2) = scaled(2)*Hmat(2,2) |
| 1619 |
> |
d(3) = scaled(3)*Hmat(3,3) |
| 1620 |
|
|
| 1407 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
| 1408 |
– |
! coordinates |
| 1409 |
– |
|
| 1410 |
– |
d(i) = scaled(i)*Hmat(i,i) |
| 1411 |
– |
enddo |
| 1621 |
|
endif |
| 1622 |
|
|
| 1623 |
|
endif |
| 1624 |
|
|
| 1625 |
< |
r_sq = dot_product(d,d) |
| 1625 |
> |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
| 1626 |
|
|
| 1627 |
|
end subroutine get_interatomic_vector |
| 1628 |
|
|
| 1660 |
|
call clean_EAM() |
| 1661 |
|
endif |
| 1662 |
|
|
| 1454 |
– |
tau_Temp = 0.0_dp |
| 1455 |
– |
virial_Temp = 0.0_dp |
| 1663 |
|
end subroutine zero_work_arrays |
| 1664 |
|
|
| 1665 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 1764 |
|
|
| 1765 |
|
!! This cleans componets of force arrays belonging only to fortran |
| 1766 |
|
|
| 1767 |
< |
subroutine add_stress_tensor(dpair, fpair) |
| 1767 |
> |
subroutine add_stress_tensor(dpair, fpair, tau) |
| 1768 |
|
|
| 1769 |
|
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
| 1770 |
+ |
real( kind = dp ), dimension(9), intent(inout) :: tau |
| 1771 |
|
|
| 1772 |
|
! because the d vector is the rj - ri vector, and |
| 1773 |
|
! because fx, fy, fz are the force on atom i, we need a |
| 1774 |
|
! negative sign here: |
| 1775 |
|
|
| 1776 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
| 1777 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
| 1778 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
| 1779 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
| 1780 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
| 1781 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
| 1782 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
| 1783 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
| 1784 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
| 1776 |
> |
tau(1) = tau(1) - dpair(1) * fpair(1) |
| 1777 |
> |
tau(2) = tau(2) - dpair(1) * fpair(2) |
| 1778 |
> |
tau(3) = tau(3) - dpair(1) * fpair(3) |
| 1779 |
> |
tau(4) = tau(4) - dpair(2) * fpair(1) |
| 1780 |
> |
tau(5) = tau(5) - dpair(2) * fpair(2) |
| 1781 |
> |
tau(6) = tau(6) - dpair(2) * fpair(3) |
| 1782 |
> |
tau(7) = tau(7) - dpair(3) * fpair(1) |
| 1783 |
> |
tau(8) = tau(8) - dpair(3) * fpair(2) |
| 1784 |
> |
tau(9) = tau(9) - dpair(3) * fpair(3) |
| 1785 |
|
|
| 1578 |
– |
virial_Temp = virial_Temp + & |
| 1579 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 1580 |
– |
|
| 1786 |
|
end subroutine add_stress_tensor |
| 1787 |
|
|
| 1788 |
|
end module doForces |
