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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @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 $ |
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!! @version $Id: doForces.F90,v 1.79 2006-04-20 18:24:24 gezelter Exp $, $Date: 2006-04-20 18:24:24 $, $Name: not supported by cvs2svn $, $Revision: 1.79 $ |
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module doForces |
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PRIVATE |
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|
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#define __FORTRAN90 |
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– |
#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
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– |
|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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+ |
INTEGER, PARAMETER:: np = 500 |
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|
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: haveElectrostaticSummationMethod = .false. |
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logical, save :: haveCutoffPolicy = .false. |
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logical, save :: VisitCutoffsAfterComputing = .false. |
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+ |
logical, save :: haveSplineSqrt = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
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end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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+ |
! variables for the spline of the sqrt |
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+ |
type(cubicSpline), save :: splineSqrt |
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+ |
logical, save :: useSpline = .true. |
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+ |
|
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+ |
|
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contains |
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|
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subroutine createInteractionHash() |
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defaultDoShift = .true. |
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endif |
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< |
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> |
|
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localError = 0 |
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call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
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call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
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call setCutoffEAM( defaultRcut ) |
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call setCutoffSC( defaultRcut ) |
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< |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
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> |
call set_switch(defaultRsw, defaultRcut) |
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call setHmatDangerousRcutValue(defaultRcut) |
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< |
|
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> |
call setupSplineSqrt(defaultRcut) |
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> |
|
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haveDefaultCutoffs = .true. |
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haveGtypeCutoffMap = .false. |
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+ |
|
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end subroutine setCutoffs |
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|
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subroutine cWasLame() |
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|
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subroutine doReadyCheck(error) |
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integer, intent(out) :: error |
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– |
|
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integer :: myStatus |
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|
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error = 0 |
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call createGtypeCutoffMap() |
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endif |
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|
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– |
|
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if (VisitCutoffsAfterComputing) then |
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< |
call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
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> |
call set_switch(largestRcut, largestRcut) |
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call setHmatDangerousRcutValue(largestRcut) |
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call setLJsplineRmax(largestRcut) |
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call setCutoffEAM(largestRcut) |
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VisitCutoffsAfterComputing = .false. |
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endif |
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|
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+ |
if (.not. haveSplineSqrt) then |
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call setupSplineSqrt(largestRcut) |
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+ |
endif |
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|
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if (.not. haveSIMvariables) then |
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call setSimVariables() |
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endif |
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– |
|
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– |
! if (.not. haveRlist) then |
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– |
! write(default_error, *) 'rList has not been set in doForces!' |
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– |
! error = -1 |
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– |
! return |
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– |
! endif |
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|
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if (.not. haveNeighborList) then |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
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error = -1 |
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return |
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end if |
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< |
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> |
|
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if (.not. haveSaneForceField) then |
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write(default_error, *) 'Force Field is not sane in doForces!' |
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error = -1 |
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return |
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end if |
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< |
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> |
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#ifdef IS_MPI |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
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list(nlist) = j |
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endif |
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< |
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< |
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> |
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if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
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rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
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fij(3) = 0.0_dp |
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endif |
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|
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< |
call get_switch(rgrpsq, sw, dswdr, rgrp, & |
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< |
group_switch, in_switching_region) |
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> |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
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|
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n_in_j = groupStartCol(j+1) - groupStartCol(j) |
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|
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! prevent overcounting of the skips |
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if (i.lt.j) then |
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< |
call get_interatomic_vector(q(:,i), & |
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< |
q(:,j), d_atm, ratmsq) |
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> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
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rVal = dsqrt(ratmsq) |
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< |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
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< |
in_switching_region) |
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> |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
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#ifdef IS_MPI |
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call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
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vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
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real ( kind = dp ), intent(inout) :: d_grp(3) |
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real ( kind = dp ), intent(inout) :: rCut |
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real ( kind = dp ) :: r |
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real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
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integer :: me_i, me_j |
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+ |
integer :: k |
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integer :: iHash |
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< |
r = sqrt(rijsq) |
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> |
if (useSpline) then |
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> |
call lookupUniformSpline(splineSqrt, rijsq, r) |
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> |
else |
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> |
r = sqrt(rijsq) |
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> |
endif |
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> |
|
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vpair = 0.0d0 |
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fpair(1:3) = 0.0d0 |
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|
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call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
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pot(METALLIC_POT), f, do_pot) |
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endif |
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– |
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– |
|
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end subroutine do_pair |
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integer :: me_i, me_j, iHash |
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< |
r = sqrt(rijsq) |
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> |
if (useSpline) then |
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> |
call lookupUniformSpline(splineSqrt, rijsq, r) |
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> |
else |
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> |
r = sqrt(rijsq) |
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> |
endif |
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|
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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if (FF_uses_SC .and. SIM_uses_SC) then |
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call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
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endif |
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– |
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– |
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end subroutine do_preforce |
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if( .not.boxIsOrthorhombic ) then |
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! calc the scaled coordinates. |
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+ |
! scaled = matmul(HmatInv, d) |
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|
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< |
scaled = matmul(HmatInv, d) |
| 1413 |
< |
|
| 1412 |
> |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
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> |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
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> |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
| 1415 |
> |
|
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! wrap the scaled coordinates |
| 1417 |
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|
| 1418 |
< |
scaled = scaled - anint(scaled) |
| 1418 |
> |
scaled(1) = scaled(1) - dnint(scaled(1)) |
| 1419 |
> |
scaled(2) = scaled(2) - dnint(scaled(2)) |
| 1420 |
> |
scaled(3) = scaled(3) - dnint(scaled(3)) |
| 1421 |
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|
| 1413 |
– |
|
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|
! calc the wrapped real coordinates from the wrapped scaled |
| 1423 |
|
! coordinates |
| 1424 |
+ |
! d = matmul(Hmat,scaled) |
| 1425 |
+ |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
| 1426 |
+ |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
| 1427 |
+ |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
| 1428 |
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|
| 1417 |
– |
d = matmul(Hmat,scaled) |
| 1418 |
– |
|
| 1429 |
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else |
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|
! calc the scaled coordinates. |
| 1421 |
– |
|
| 1431 |
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|
| 1432 |
|
scaled(1) = d(1) * HmatInv(1,1) |
| 1433 |
|
scaled(2) = d(2) * HmatInv(2,2) |
| 1617 |
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|
| 1618 |
|
end subroutine add_stress_tensor |
| 1619 |
|
|
| 1620 |
+ |
subroutine setupSplineSqrt(rmax) |
| 1621 |
+ |
real(kind=dp), intent(in) :: rmax |
| 1622 |
+ |
real(kind=dp), dimension(np) :: xvals, yvals |
| 1623 |
+ |
real(kind=dp) :: r2_1, r2_n, dx, r2 |
| 1624 |
+ |
integer :: i |
| 1625 |
+ |
|
| 1626 |
+ |
r2_1 = 0.5d0 |
| 1627 |
+ |
r2_n = rmax*rmax |
| 1628 |
+ |
|
| 1629 |
+ |
dx = (r2_n-r2_1) / dble(np-1) |
| 1630 |
+ |
|
| 1631 |
+ |
do i = 1, np |
| 1632 |
+ |
r2 = r2_1 + dble(i-1)*dx |
| 1633 |
+ |
xvals(i) = r2 |
| 1634 |
+ |
yvals(i) = dsqrt(r2) |
| 1635 |
+ |
enddo |
| 1636 |
+ |
|
| 1637 |
+ |
call newSpline(splineSqrt, xvals, yvals, .true.) |
| 1638 |
+ |
|
| 1639 |
+ |
haveSplineSqrt = .true. |
| 1640 |
+ |
return |
| 1641 |
+ |
end subroutine setupSplineSqrt |
| 1642 |
+ |
|
| 1643 |
+ |
subroutine deleteSplineSqrt() |
| 1644 |
+ |
call deleteSpline(splineSqrt) |
| 1645 |
+ |
haveSplineSqrt = .false. |
| 1646 |
+ |
return |
| 1647 |
+ |
end subroutine deleteSplineSqrt |
| 1648 |
+ |
|
| 1649 |
|
end module doForces |
