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!! @author Charles F. Vardeman II |
| 47 |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.57 2005-10-12 21:00:45 gezelter Exp $, $Date: 2005-10-12 21:00:45 $, $Name: not supported by cvs2svn $, $Revision: 1.57 $ |
| 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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module doForces |
| 58 |
|
use lj |
| 59 |
|
use sticky |
| 60 |
|
use electrostatic_module |
| 61 |
< |
use reaction_field_module |
| 62 |
< |
use gb_pair |
| 61 |
> |
use gayberne |
| 62 |
|
use shapes |
| 63 |
|
use vector_class |
| 64 |
|
use eam |
| 65 |
+ |
use suttonchen |
| 66 |
|
use status |
| 67 |
|
#ifdef IS_MPI |
| 68 |
|
use mpiSimulation |
| 72 |
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PRIVATE |
| 73 |
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|
| 74 |
|
#define __FORTRAN90 |
| 75 |
– |
#include "UseTheForce/fSwitchingFunction.h" |
| 75 |
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#include "UseTheForce/fCutoffPolicy.h" |
| 76 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 77 |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 78 |
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|
| 80 |
– |
|
| 79 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 80 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 81 |
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|
| 85 |
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logical, save :: haveInteractionHash = .false. |
| 86 |
|
logical, save :: haveGtypeCutoffMap = .false. |
| 87 |
|
logical, save :: haveDefaultCutoffs = .false. |
| 88 |
< |
logical, save :: haveRlist = .false. |
| 88 |
> |
logical, save :: haveSkinThickness = .false. |
| 89 |
> |
logical, save :: haveElectrostaticSummationMethod = .false. |
| 90 |
> |
logical, save :: haveCutoffPolicy = .false. |
| 91 |
> |
logical, save :: VisitCutoffsAfterComputing = .false. |
| 92 |
> |
logical, save :: do_box_dipole = .false. |
| 93 |
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|
| 94 |
|
logical, save :: FF_uses_DirectionalAtoms |
| 95 |
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logical, save :: FF_uses_Dipoles |
| 96 |
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logical, save :: FF_uses_GayBerne |
| 97 |
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logical, save :: FF_uses_EAM |
| 98 |
+ |
logical, save :: FF_uses_SC |
| 99 |
+ |
logical, save :: FF_uses_MEAM |
| 100 |
+ |
|
| 101 |
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|
| 102 |
|
logical, save :: SIM_uses_DirectionalAtoms |
| 103 |
|
logical, save :: SIM_uses_EAM |
| 104 |
+ |
logical, save :: SIM_uses_SC |
| 105 |
+ |
logical, save :: SIM_uses_MEAM |
| 106 |
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logical, save :: SIM_requires_postpair_calc |
| 107 |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
| 109 |
+ |
logical, save :: SIM_uses_AtomicVirial |
| 110 |
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|
| 111 |
|
integer, save :: electrostaticSummationMethod |
| 112 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
| 113 |
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|
| 114 |
+ |
real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut |
| 115 |
+ |
real(kind=dp), save :: skinThickness |
| 116 |
+ |
logical, save :: defaultDoShiftPot |
| 117 |
+ |
logical, save :: defaultDoShiftFrc |
| 118 |
+ |
|
| 119 |
|
public :: init_FF |
| 120 |
< |
public :: setDefaultCutoffs |
| 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 |
| 108 |
– |
public :: createInteractionHash |
| 109 |
– |
public :: createGtypeCutoffMap |
| 110 |
– |
public :: getStickyCut |
| 111 |
– |
public :: getStickyPowerCut |
| 112 |
– |
public :: getGayBerneCut |
| 113 |
– |
public :: getEAMCut |
| 114 |
– |
public :: getShapeCut |
| 128 |
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|
| 129 |
|
#ifdef PROFILE |
| 130 |
|
public :: getforcetime |
| 152 |
|
end type gtypeCutoffs |
| 153 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
| 154 |
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|
| 155 |
< |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
| 156 |
< |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
| 144 |
< |
real(kind=dp),save :: listSkin |
| 145 |
< |
|
| 155 |
> |
real(kind=dp), dimension(3) :: boxDipole |
| 156 |
> |
|
| 157 |
|
contains |
| 158 |
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|
| 159 |
< |
subroutine createInteractionHash(status) |
| 159 |
> |
subroutine createInteractionHash() |
| 160 |
|
integer :: nAtypes |
| 150 |
– |
integer, intent(out) :: status |
| 161 |
|
integer :: i |
| 162 |
|
integer :: j |
| 163 |
|
integer :: iHash |
| 169 |
|
logical :: i_is_GB |
| 170 |
|
logical :: i_is_EAM |
| 171 |
|
logical :: i_is_Shape |
| 172 |
+ |
logical :: i_is_SC |
| 173 |
+ |
logical :: i_is_MEAM |
| 174 |
|
logical :: j_is_LJ |
| 175 |
|
logical :: j_is_Elect |
| 176 |
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logical :: j_is_Sticky |
| 178 |
|
logical :: j_is_GB |
| 179 |
|
logical :: j_is_EAM |
| 180 |
|
logical :: j_is_Shape |
| 181 |
+ |
logical :: j_is_SC |
| 182 |
+ |
logical :: j_is_MEAM |
| 183 |
|
real(kind=dp) :: myRcut |
| 184 |
|
|
| 171 |
– |
status = 0 |
| 172 |
– |
|
| 185 |
|
if (.not. associated(atypes)) then |
| 186 |
< |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
| 175 |
< |
status = -1 |
| 186 |
> |
call handleError("doForces", "atypes was not present before call of createInteractionHash!") |
| 187 |
|
return |
| 188 |
|
endif |
| 189 |
|
|
| 190 |
|
nAtypes = getSize(atypes) |
| 191 |
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|
| 192 |
|
if (nAtypes == 0) then |
| 193 |
< |
status = -1 |
| 193 |
> |
call handleError("doForces", "nAtypes was zero during call of createInteractionHash!") |
| 194 |
|
return |
| 195 |
|
end if |
| 196 |
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|
| 216 |
|
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 217 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 218 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 219 |
+ |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
| 220 |
+ |
call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
| 221 |
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|
| 222 |
|
do j = i, nAtypes |
| 223 |
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|
| 231 |
|
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
| 232 |
|
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
| 233 |
|
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
| 234 |
+ |
call getElementProperty(atypes, j, "is_SC", j_is_SC) |
| 235 |
+ |
call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
| 236 |
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|
| 237 |
|
if (i_is_LJ .and. j_is_LJ) then |
| 238 |
|
iHash = ior(iHash, LJ_PAIR) |
| 252 |
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|
| 253 |
|
if (i_is_EAM .and. j_is_EAM) then |
| 254 |
|
iHash = ior(iHash, EAM_PAIR) |
| 255 |
+ |
endif |
| 256 |
+ |
|
| 257 |
+ |
if (i_is_SC .and. j_is_SC) then |
| 258 |
+ |
iHash = ior(iHash, SC_PAIR) |
| 259 |
|
endif |
| 260 |
|
|
| 261 |
|
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
| 277 |
|
haveInteractionHash = .true. |
| 278 |
|
end subroutine createInteractionHash |
| 279 |
|
|
| 280 |
< |
subroutine createGtypeCutoffMap(stat) |
| 280 |
> |
subroutine createGtypeCutoffMap() |
| 281 |
|
|
| 263 |
– |
integer, intent(out), optional :: stat |
| 282 |
|
logical :: i_is_LJ |
| 283 |
|
logical :: i_is_Elect |
| 284 |
|
logical :: i_is_Sticky |
| 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 |
| 294 |
|
integer :: nGroupsInRow |
| 295 |
|
integer :: nGroupsInCol |
| 296 |
|
integer :: nGroupTypesRow,nGroupTypesCol |
| 297 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
| 297 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol |
| 298 |
|
real(kind=dp) :: biggestAtypeCutoff |
| 299 |
|
|
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– |
stat = 0 |
| 300 |
|
if (.not. haveInteractionHash) then |
| 301 |
< |
call createInteractionHash(myStatus) |
| 284 |
< |
if (myStatus .ne. 0) then |
| 285 |
< |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 286 |
< |
stat = -1 |
| 287 |
< |
return |
| 288 |
< |
endif |
| 301 |
> |
call createInteractionHash() |
| 302 |
|
endif |
| 303 |
|
#ifdef IS_MPI |
| 304 |
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 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 |
| 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 |
| 357 |
< |
|
| 341 |
< |
|
| 357 |
> |
|
| 358 |
|
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
| 359 |
|
biggestAtypeCutoff = atypeMaxCutoff(i) |
| 360 |
|
endif |
| 361 |
|
|
| 362 |
|
endif |
| 363 |
|
enddo |
| 348 |
– |
|
| 349 |
– |
|
| 364 |
|
|
| 365 |
|
istart = 1 |
| 366 |
|
jstart = 1 |
| 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 |
| 446 |
|
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
| 447 |
|
endif |
| 448 |
|
enddo |
| 435 |
– |
|
| 449 |
|
if (nGroupTypesRow.eq.0) then |
| 450 |
|
nGroupTypesRow = nGroupTypesRow + 1 |
| 451 |
|
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 508 |
|
groupMaxCutoffCol => groupMaxCutoffRow |
| 509 |
|
#endif |
| 510 |
|
|
| 498 |
– |
|
| 499 |
– |
|
| 500 |
– |
|
| 501 |
– |
|
| 511 |
|
!! allocate the gtypeCutoffMap here. |
| 512 |
|
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
| 513 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
| 514 |
|
!! map between groups of two types |
| 515 |
|
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
| 516 |
|
|
| 517 |
< |
do i = 1, nGroupTypesRow |
| 517 |
> |
do i = 1, nGroupTypesRow |
| 518 |
|
do j = 1, nGroupTypesCol |
| 519 |
|
|
| 520 |
|
select case(cutoffPolicy) |
| 529 |
|
return |
| 530 |
|
end select |
| 531 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 532 |
+ |
|
| 533 |
+ |
if (thisRcut.gt.largestRcut) largestRcut = thisRcut |
| 534 |
+ |
|
| 535 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 524 |
– |
skin = defaultRlist - defaultRcut |
| 525 |
– |
listSkin = skin ! set neighbor list skin thickness |
| 526 |
– |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 536 |
|
|
| 537 |
+ |
if (.not.haveSkinThickness) then |
| 538 |
+ |
skinThickness = 1.0_dp |
| 539 |
+ |
endif |
| 540 |
+ |
|
| 541 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2 |
| 542 |
+ |
|
| 543 |
|
! sanity check |
| 544 |
|
|
| 545 |
|
if (haveDefaultCutoffs) then |
| 549 |
|
endif |
| 550 |
|
enddo |
| 551 |
|
enddo |
| 552 |
+ |
|
| 553 |
|
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
| 554 |
|
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
| 555 |
|
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
| 563 |
|
haveGtypeCutoffMap = .true. |
| 564 |
|
end subroutine createGtypeCutoffMap |
| 565 |
|
|
| 566 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 567 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 568 |
< |
integer, intent(in) :: cutPolicy |
| 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 |
< |
defaultRlist = defRlist |
| 576 |
< |
cutoffPolicy = cutPolicy |
| 575 |
> |
|
| 576 |
> |
defaultDoShiftPot = defSP |
| 577 |
> |
defaultDoShiftFrc = defSF |
| 578 |
|
|
| 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 |
< |
end subroutine setDefaultCutoffs |
| 610 |
> |
haveGtypeCutoffMap = .false. |
| 611 |
|
|
| 612 |
< |
subroutine setCutoffPolicy(cutPolicy) |
| 612 |
> |
end subroutine setCutoffs |
| 613 |
|
|
| 614 |
+ |
subroutine cWasLame() |
| 615 |
+ |
|
| 616 |
+ |
VisitCutoffsAfterComputing = .true. |
| 617 |
+ |
return |
| 618 |
+ |
|
| 619 |
+ |
end subroutine cWasLame |
| 620 |
+ |
|
| 621 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
| 622 |
+ |
|
| 623 |
|
integer, intent(in) :: cutPolicy |
| 624 |
+ |
|
| 625 |
|
cutoffPolicy = cutPolicy |
| 626 |
< |
call createGtypeCutoffMap() |
| 626 |
> |
haveCutoffPolicy = .true. |
| 627 |
> |
haveGtypeCutoffMap = .false. |
| 628 |
> |
|
| 629 |
|
end subroutine setCutoffPolicy |
| 568 |
– |
|
| 630 |
|
|
| 631 |
< |
subroutine setSimVariables() |
| 571 |
< |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 572 |
< |
SIM_uses_EAM = SimUsesEAM() |
| 573 |
< |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 574 |
< |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 575 |
< |
SIM_uses_PBC = SimUsesPBC() |
| 631 |
> |
subroutine setBoxDipole() |
| 632 |
|
|
| 633 |
< |
haveSIMvariables = .true. |
| 633 |
> |
do_box_dipole = .true. |
| 634 |
> |
|
| 635 |
> |
end subroutine setBoxDipole |
| 636 |
|
|
| 637 |
< |
return |
| 580 |
< |
end subroutine setSimVariables |
| 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 |
| 648 |
+ |
|
| 649 |
+ |
electrostaticSummationMethod = thisESM |
| 650 |
+ |
haveElectrostaticSummationMethod = .true. |
| 651 |
+ |
|
| 652 |
+ |
end subroutine setElectrostaticMethod |
| 653 |
+ |
|
| 654 |
+ |
subroutine setSkinThickness( thisSkin ) |
| 655 |
+ |
|
| 656 |
+ |
real(kind=dp), intent(in) :: thisSkin |
| 657 |
+ |
|
| 658 |
+ |
skinThickness = thisSkin |
| 659 |
+ |
haveSkinThickness = .true. |
| 660 |
+ |
haveGtypeCutoffMap = .false. |
| 661 |
+ |
|
| 662 |
+ |
end subroutine setSkinThickness |
| 663 |
+ |
|
| 664 |
+ |
subroutine setSimVariables() |
| 665 |
+ |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 666 |
+ |
SIM_uses_EAM = SimUsesEAM() |
| 667 |
+ |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 668 |
+ |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 669 |
+ |
SIM_uses_PBC = SimUsesPBC() |
| 670 |
+ |
SIM_uses_SC = SimUsesSC() |
| 671 |
+ |
SIM_uses_AtomicVirial = SimUsesAtomicVirial() |
| 672 |
+ |
|
| 673 |
+ |
haveSIMvariables = .true. |
| 674 |
+ |
|
| 675 |
+ |
return |
| 676 |
+ |
end subroutine setSimVariables |
| 677 |
+ |
|
| 678 |
|
subroutine doReadyCheck(error) |
| 679 |
|
integer, intent(out) :: error |
| 584 |
– |
|
| 680 |
|
integer :: myStatus |
| 681 |
|
|
| 682 |
|
error = 0 |
| 683 |
|
|
| 684 |
|
if (.not. haveInteractionHash) then |
| 685 |
< |
myStatus = 0 |
| 591 |
< |
call createInteractionHash(myStatus) |
| 592 |
< |
if (myStatus .ne. 0) then |
| 593 |
< |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 594 |
< |
error = -1 |
| 595 |
< |
return |
| 596 |
< |
endif |
| 685 |
> |
call createInteractionHash() |
| 686 |
|
endif |
| 687 |
|
|
| 688 |
|
if (.not. haveGtypeCutoffMap) then |
| 689 |
< |
myStatus = 0 |
| 601 |
< |
call createGtypeCutoffMap(myStatus) |
| 602 |
< |
if (myStatus .ne. 0) then |
| 603 |
< |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
| 604 |
< |
error = -1 |
| 605 |
< |
return |
| 606 |
< |
endif |
| 689 |
> |
call createGtypeCutoffMap() |
| 690 |
|
endif |
| 691 |
|
|
| 692 |
+ |
if (VisitCutoffsAfterComputing) then |
| 693 |
+ |
call set_switch(largestRcut, largestRcut) |
| 694 |
+ |
call setHmatDangerousRcutValue(largestRcut) |
| 695 |
+ |
call setCutoffEAM(largestRcut) |
| 696 |
+ |
call setCutoffSC(largestRcut) |
| 697 |
+ |
VisitCutoffsAfterComputing = .false. |
| 698 |
+ |
endif |
| 699 |
+ |
|
| 700 |
|
if (.not. haveSIMvariables) then |
| 701 |
|
call setSimVariables() |
| 702 |
|
endif |
| 703 |
|
|
| 613 |
– |
! if (.not. haveRlist) then |
| 614 |
– |
! write(default_error, *) 'rList has not been set in doForces!' |
| 615 |
– |
! error = -1 |
| 616 |
– |
! return |
| 617 |
– |
! endif |
| 618 |
– |
|
| 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!" |
| 724 |
|
end subroutine doReadyCheck |
| 725 |
|
|
| 726 |
|
|
| 727 |
< |
subroutine init_FF(thisESM, thisStat) |
| 727 |
> |
subroutine init_FF(thisStat) |
| 728 |
|
|
| 644 |
– |
integer, intent(in) :: thisESM |
| 729 |
|
integer, intent(out) :: thisStat |
| 730 |
|
integer :: my_status, nMatches |
| 731 |
|
integer, pointer :: MatchList(:) => null() |
| 648 |
– |
real(kind=dp) :: rcut, rrf, rt, dielect |
| 732 |
|
|
| 733 |
|
!! assume things are copacetic, unless they aren't |
| 734 |
|
thisStat = 0 |
| 735 |
|
|
| 653 |
– |
electrostaticSummationMethod = thisESM |
| 654 |
– |
|
| 736 |
|
!! init_FF is called *after* all of the atom types have been |
| 737 |
|
!! defined in atype_module using the new_atype subroutine. |
| 738 |
|
!! |
| 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 |
|
|
| 684 |
– |
!! check to make sure the reaction field setting makes sense |
| 685 |
– |
|
| 686 |
– |
if (FF_uses_Dipoles) then |
| 687 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 688 |
– |
dielect = getDielect() |
| 689 |
– |
call initialize_rf(dielect) |
| 690 |
– |
endif |
| 691 |
– |
else |
| 692 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 693 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 694 |
– |
thisStat = -1 |
| 695 |
– |
haveSaneForceField = .false. |
| 696 |
– |
return |
| 697 |
– |
endif |
| 698 |
– |
endif |
| 699 |
– |
|
| 769 |
|
if (FF_uses_EAM) then |
| 770 |
|
call init_EAM_FF(my_status) |
| 771 |
|
if (my_status /= 0) then |
| 776 |
|
end if |
| 777 |
|
endif |
| 778 |
|
|
| 710 |
– |
if (FF_uses_GayBerne) then |
| 711 |
– |
call check_gb_pair_FF(my_status) |
| 712 |
– |
if (my_status .ne. 0) then |
| 713 |
– |
thisStat = -1 |
| 714 |
– |
haveSaneForceField = .false. |
| 715 |
– |
return |
| 716 |
– |
endif |
| 717 |
– |
endif |
| 718 |
– |
|
| 779 |
|
if (.not. haveNeighborList) then |
| 780 |
|
!! Create neighbor lists |
| 781 |
|
call expandNeighborList(nLocal, my_status) |
| 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),dimension(3) :: d_atm, d_grp, fpair, fij |
| 834 |
< |
real(kind=dp) :: rfpot, mu_i, virial |
| 833 |
> |
real( kind = DP ) :: rVal |
| 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 |
| 839 |
|
integer :: neighborListSize |
| 842 |
|
integer :: propPack_i, propPack_j |
| 843 |
|
integer :: loopStart, loopEnd, loop |
| 844 |
|
integer :: iHash |
| 845 |
< |
|
| 845 |
> |
integer :: i1 |
| 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 |
| 954 |
|
! (but only on the first time through): |
| 955 |
|
if (loop .eq. loopStart) then |
| 956 |
|
#ifdef IS_MPI |
| 957 |
< |
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
| 957 |
> |
call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, & |
| 958 |
|
update_nlist) |
| 959 |
|
#else |
| 960 |
< |
call checkNeighborList(nGroups, q_group, listSkin, & |
| 960 |
> |
call checkNeighborList(nGroups, q_group, skinThickness, & |
| 961 |
|
update_nlist) |
| 962 |
|
#endif |
| 963 |
|
endif |
| 1037 |
|
|
| 1038 |
|
list(nlist) = j |
| 1039 |
|
endif |
| 1040 |
< |
|
| 1041 |
< |
if (loop .eq. PAIR_LOOP) then |
| 932 |
< |
vij = 0.0d0 |
| 933 |
< |
fij(1:3) = 0.0d0 |
| 934 |
< |
endif |
| 1040 |
> |
|
| 1041 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
| 1042 |
|
|
| 1043 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 1044 |
< |
in_switching_region) |
| 1045 |
< |
|
| 1046 |
< |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 1047 |
< |
|
| 1048 |
< |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 1049 |
< |
|
| 1050 |
< |
atom1 = groupListRow(ia) |
| 1051 |
< |
|
| 1052 |
< |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 1053 |
< |
|
| 1054 |
< |
atom2 = groupListCol(jb) |
| 1055 |
< |
|
| 1056 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
| 1057 |
< |
|
| 1058 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 1059 |
< |
d_atm(1:3) = d_grp(1:3) |
| 1060 |
< |
ratmsq = rgrpsq |
| 1061 |
< |
else |
| 1043 |
> |
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
| 1044 |
> |
if (loop .eq. PAIR_LOOP) then |
| 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, in_switching_region) |
| 1052 |
> |
|
| 1053 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 1054 |
> |
|
| 1055 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 1056 |
> |
|
| 1057 |
> |
atom1 = groupListRow(ia) |
| 1058 |
> |
|
| 1059 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 1060 |
> |
|
| 1061 |
> |
atom2 = groupListCol(jb) |
| 1062 |
> |
|
| 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) = 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 |
| 1072 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 1073 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 1072 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 1073 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 1074 |
|
#else |
| 1075 |
< |
call get_interatomic_vector(q(:,atom1), & |
| 1076 |
< |
q(:,atom2), d_atm, ratmsq) |
| 1075 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 1076 |
> |
q(:,atom2), d_atm, ratmsq) |
| 1077 |
|
#endif |
| 1078 |
< |
endif |
| 1079 |
< |
|
| 1080 |
< |
if (loop .eq. PREPAIR_LOOP) then |
| 1078 |
> |
endif |
| 1079 |
> |
|
| 1080 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 1081 |
|
#ifdef IS_MPI |
| 1082 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1083 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
| 1084 |
< |
eFrame, A, f, t, pot_local) |
| 1082 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1083 |
> |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
| 1084 |
> |
eFrame, A, f, t, pot_local) |
| 1085 |
|
#else |
| 1086 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1087 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
| 1088 |
< |
eFrame, A, f, t, pot) |
| 1086 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1087 |
> |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
| 1088 |
> |
eFrame, A, f, t, pot) |
| 1089 |
|
#endif |
| 1090 |
< |
else |
| 1090 |
> |
else |
| 1091 |
|
#ifdef IS_MPI |
| 1092 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1093 |
< |
do_pot, & |
| 1094 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
| 1092 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1093 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
| 1094 |
> |
fpair, d_grp, rgrp, rCut) |
| 1095 |
|
#else |
| 1096 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1097 |
< |
do_pot, & |
| 1098 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 1096 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1097 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
| 1098 |
> |
d_grp, rgrp, rCut) |
| 1099 |
|
#endif |
| 1100 |
< |
|
| 1101 |
< |
vij = vij + vpair |
| 1102 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 1103 |
< |
endif |
| 1104 |
< |
enddo inner |
| 1105 |
< |
enddo |
| 1100 |
> |
vij = vij + vpair |
| 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 |
| 1110 |
|
|
| 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) |
| 1117 |
< |
|
| 1118 |
< |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
| 1119 |
< |
atom1=groupListRow(ia) |
| 1120 |
< |
mf = mfactRow(atom1) |
| 1111 |
> |
if (loop .eq. PAIR_LOOP) then |
| 1112 |
> |
if (in_switching_region) then |
| 1113 |
> |
swderiv = vij*dswdr/rgrp |
| 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 |
< |
enddo |
| 1140 |
< |
|
| 1141 |
< |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
| 1142 |
< |
atom2=groupListCol(jb) |
| 1014 |
< |
mf = mfactCol(atom2) |
| 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 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 1145 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 1018 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 1144 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 1145 |
> |
q_group_Row(:,i), dag, rag) |
| 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 |
| 1022 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 1147 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 1148 |
> |
q_group(:,i), dag, rag) |
| 1149 |
|
#endif |
| 1150 |
< |
enddo |
| 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) + 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) + 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 |
| 1186 |
|
endif |
| 1026 |
– |
|
| 1027 |
– |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 1187 |
|
endif |
| 1188 |
< |
end if |
| 1188 |
> |
endif |
| 1189 |
|
enddo |
| 1190 |
< |
|
| 1190 |
> |
|
| 1191 |
|
enddo outer |
| 1192 |
|
|
| 1193 |
|
if (update_nlist) then |
| 1269 |
|
endif |
| 1270 |
|
#endif |
| 1271 |
|
|
| 1272 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 1272 |
> |
if (SIM_requires_postpair_calc) then |
| 1273 |
> |
do i = 1, nlocal |
| 1274 |
> |
|
| 1275 |
> |
! we loop only over the local atoms, so we don't need row and column |
| 1276 |
> |
! lookups for the types |
| 1277 |
> |
|
| 1278 |
> |
me_i = atid(i) |
| 1279 |
> |
|
| 1280 |
> |
! is the atom electrostatic? See if it would have an |
| 1281 |
> |
! electrostatic interaction with itself |
| 1282 |
> |
iHash = InteractionHash(me_i,me_i) |
| 1283 |
|
|
| 1284 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1116 |
< |
|
| 1284 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1285 |
|
#ifdef IS_MPI |
| 1286 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1287 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
| 1288 |
< |
do i = 1,nlocal |
| 1289 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 1290 |
< |
end do |
| 1286 |
> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
| 1287 |
> |
t, do_pot) |
| 1288 |
> |
#else |
| 1289 |
> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
| 1290 |
> |
t, do_pot) |
| 1291 |
|
#endif |
| 1292 |
< |
|
| 1293 |
< |
do i = 1, nLocal |
| 1294 |
< |
|
| 1295 |
< |
rfpot = 0.0_DP |
| 1292 |
> |
endif |
| 1293 |
> |
|
| 1294 |
> |
|
| 1295 |
> |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
| 1296 |
> |
|
| 1297 |
> |
! loop over the excludes to accumulate RF stuff we've |
| 1298 |
> |
! left out of the normal pair loop |
| 1299 |
> |
|
| 1300 |
> |
do i1 = 1, nSkipsForAtom(i) |
| 1301 |
> |
j = skipsForAtom(i, i1) |
| 1302 |
> |
|
| 1303 |
> |
! prevent overcounting of the skips |
| 1304 |
> |
if (i.lt.j) then |
| 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 |
< |
me_i = atid_row(i) |
| 1309 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1310 |
> |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
| 1311 |
|
#else |
| 1312 |
< |
me_i = atid(i) |
| 1312 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1313 |
> |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
| 1314 |
|
#endif |
| 1315 |
< |
iHash = InteractionHash(me_i,me_j) |
| 1316 |
< |
|
| 1317 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1315 |
> |
endif |
| 1316 |
> |
enddo |
| 1317 |
> |
endif |
| 1318 |
|
|
| 1319 |
< |
mu_i = getDipoleMoment(me_i) |
| 1138 |
< |
|
| 1139 |
< |
!! The reaction field needs to include a self contribution |
| 1140 |
< |
!! to the field: |
| 1141 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1142 |
< |
!! Get the reaction field contribution to the |
| 1143 |
< |
!! potential and torques: |
| 1144 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1319 |
> |
if (do_box_dipole) then |
| 1320 |
|
#ifdef IS_MPI |
| 1321 |
< |
pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
| 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 |
< |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
| 1326 |
< |
|
| 1325 |
> |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
| 1326 |
> |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
| 1327 |
|
#endif |
| 1328 |
< |
endif |
| 1329 |
< |
enddo |
| 1153 |
< |
endif |
| 1328 |
> |
endif |
| 1329 |
> |
enddo |
| 1330 |
|
endif |
| 1331 |
|
|
| 1156 |
– |
|
| 1332 |
|
#ifdef IS_MPI |
| 1158 |
– |
|
| 1333 |
|
if (do_pot) then |
| 1334 |
< |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
| 1335 |
< |
+ pot_local(1:LR_POT_TYPES) |
| 1336 |
< |
!! we assume the c code will do the allreduce to get the total potential |
| 1337 |
< |
!! we could do it right here if we needed to... |
| 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_box_dipole) then |
| 1344 |
|
|
| 1345 |
< |
if (do_stress) then |
| 1346 |
< |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1347 |
< |
mpi_comm_world,mpi_err) |
| 1348 |
< |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1349 |
< |
mpi_comm_world,mpi_err) |
| 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 |
> |
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 |
|
|
| 1381 |
< |
#else |
| 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 |
< |
if (do_stress) then |
| 1388 |
< |
tau = tau_Temp |
| 1389 |
< |
virial = virial_Temp |
| 1390 |
< |
endif |
| 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 |
< |
#endif |
| 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, & |
| 1415 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 1415 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut) |
| 1416 |
|
|
| 1417 |
|
real( kind = dp ) :: vpair, sw |
| 1418 |
|
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1426 |
|
logical, intent(inout) :: do_pot |
| 1427 |
|
integer, intent(in) :: i, j |
| 1428 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1429 |
< |
real ( kind = dp ) :: r |
| 1429 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
| 1430 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 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) |
| 1451 |
|
#endif |
| 1452 |
|
|
| 1453 |
|
iHash = InteractionHash(me_i, me_j) |
| 1454 |
< |
|
| 1454 |
> |
|
| 1455 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1456 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1456 |
> |
call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1457 |
|
pot(VDW_POT), f, do_pot) |
| 1458 |
|
endif |
| 1459 |
< |
|
| 1459 |
> |
|
| 1460 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1461 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1461 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1462 |
|
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1227 |
– |
|
| 1228 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1229 |
– |
|
| 1230 |
– |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1231 |
– |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1232 |
– |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1233 |
– |
endif |
| 1234 |
– |
|
| 1463 |
|
endif |
| 1464 |
< |
|
| 1464 |
> |
|
| 1465 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1466 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1467 |
|
pot(HB_POT), A, f, t, do_pot) |
| 1468 |
|
endif |
| 1469 |
< |
|
| 1469 |
> |
|
| 1470 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1471 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1472 |
|
pot(HB_POT), A, f, t, do_pot) |
| 1473 |
|
endif |
| 1474 |
< |
|
| 1474 |
> |
|
| 1475 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1476 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1477 |
|
pot(VDW_POT), A, f, t, do_pot) |
| 1478 |
|
endif |
| 1479 |
|
|
| 1480 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1481 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1482 |
< |
! pot(VDW_POT), A, f, t, do_pot) |
| 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 |
< |
|
| 1484 |
> |
|
| 1485 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1486 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1487 |
|
pot(METALLIC_POT), f, do_pot) |
| 1488 |
|
endif |
| 1489 |
< |
|
| 1489 |
> |
|
| 1490 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1491 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1492 |
|
pot(VDW_POT), A, f, t, do_pot) |
| 1493 |
|
endif |
| 1494 |
< |
|
| 1494 |
> |
|
| 1495 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1496 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1497 |
|
pot(VDW_POT), A, f, t, do_pot) |
| 1498 |
|
endif |
| 1499 |
< |
|
| 1499 |
> |
|
| 1500 |
> |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
| 1501 |
> |
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1502 |
> |
pot(METALLIC_POT), f, do_pot) |
| 1503 |
> |
endif |
| 1504 |
> |
|
| 1505 |
|
end subroutine do_pair |
| 1506 |
|
|
| 1507 |
< |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1507 |
> |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, & |
| 1508 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1509 |
|
|
| 1510 |
|
real( kind = dp ) :: sw |
| 1516 |
|
|
| 1517 |
|
logical, intent(inout) :: do_pot, do_stress |
| 1518 |
|
integer, intent(in) :: i, j |
| 1519 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 1519 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut |
| 1520 |
|
real ( kind = dp ) :: r, rc |
| 1521 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1522 |
|
|
| 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) |
| 1535 |
|
iHash = InteractionHash(me_i, me_j) |
| 1536 |
|
|
| 1537 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1538 |
< |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1538 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq) |
| 1539 |
|
endif |
| 1540 |
+ |
|
| 1541 |
+ |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
| 1542 |
+ |
call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut ) |
| 1543 |
+ |
endif |
| 1544 |
|
|
| 1545 |
|
end subroutine do_prepair |
| 1546 |
|
|
| 1552 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1553 |
|
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1554 |
|
endif |
| 1555 |
< |
|
| 1556 |
< |
|
| 1555 |
> |
if (FF_uses_SC .and. SIM_uses_SC) then |
| 1556 |
> |
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1557 |
> |
endif |
| 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 |
|
|
| 1345 |
– |
|
| 1590 |
|
! calc the wrapped real coordinates from the wrapped scaled |
| 1591 |
|
! coordinates |
| 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 |
|
|
| 1349 |
– |
d = matmul(Hmat,scaled) |
| 1350 |
– |
|
| 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 |
| 1611 |
< |
|
| 1359 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1610 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 1611 |
> |
! coordinates |
| 1612 |
|
|
| 1613 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
| 1614 |
< |
! coordinates |
| 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 |
|
|
| 1364 |
– |
d(i) = scaled(i)*Hmat(i,i) |
| 1365 |
– |
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 |
|
|
| 1650 |
|
pot_Col = 0.0_dp |
| 1651 |
|
pot_Temp = 0.0_dp |
| 1652 |
|
|
| 1402 |
– |
rf_Row = 0.0_dp |
| 1403 |
– |
rf_Col = 0.0_dp |
| 1404 |
– |
rf_Temp = 0.0_dp |
| 1405 |
– |
|
| 1653 |
|
#endif |
| 1654 |
|
|
| 1655 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1656 |
|
call clean_EAM() |
| 1657 |
|
endif |
| 1658 |
|
|
| 1412 |
– |
rf = 0.0_dp |
| 1413 |
– |
tau_Temp = 0.0_dp |
| 1414 |
– |
virial_Temp = 0.0_dp |
| 1659 |
|
end subroutine zero_work_arrays |
| 1660 |
|
|
| 1661 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 1747 |
|
|
| 1748 |
|
function FF_RequiresPrepairCalc() result(doesit) |
| 1749 |
|
logical :: doesit |
| 1750 |
< |
doesit = FF_uses_EAM |
| 1750 |
> |
doesit = FF_uses_EAM .or. FF_uses_SC & |
| 1751 |
> |
.or. FF_uses_MEAM |
| 1752 |
|
end function FF_RequiresPrepairCalc |
| 1753 |
|
|
| 1509 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1510 |
– |
logical :: doesit |
| 1511 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1512 |
– |
end function FF_RequiresPostpairCalc |
| 1513 |
– |
|
| 1754 |
|
#ifdef PROFILE |
| 1755 |
|
function getforcetime() result(totalforcetime) |
| 1756 |
|
real(kind=dp) :: totalforcetime |
| 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 |
|
|
| 1541 |
– |
virial_Temp = virial_Temp + & |
| 1542 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 1543 |
– |
|
| 1782 |
|
end subroutine add_stress_tensor |
| 1783 |
|
|
| 1784 |
|
end module doForces |
