Skip to content

Cleanup comments in remove_dead.F90 #84

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
danielhollas merged 1 commit into from
Jul 20, 2026
+38 −50
Merged

Cleanup comments in remove_dead.F90 #84

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 4 additions & 4 deletions src/modules/SpawnModule.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ module SpawnModule
use VerletModule, only: FMS_PropVV
implicit none

!> OMax: This is a legacy threshold value that functioned
!> OMax is a legacy threshold value that functioned

@danielhollas danielhollas Jul 20, 2026

Copy link
Copy Markdown
Member Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

These were generating warnings in Ford build:

Warning: In 'SpawnModule.f90:OMAX_DEFAULT': Ignoring unknown Ford metadata key 'omax'
Warning: In 'SpawnModule.f90:OMax_inter': Ignoring unknown Ford metadata key 'omax_inter'
Warning: In 'SpawnModule.f90:OMax_intra': Ignoring unknown Ford metadata key 'omax_intra'
Warning: In 'SpawnModule.f90:OMin_parent': Ignoring unknown Ford metadata key 'omin_parent'

!> as OMax_intra, OMax_inter and Omin_parent.
!> To preserve the semantics of existing input files,
!> OMax_intra, OMax_inter and OMin_parent are assigned the OMax value
Expand All @@ -31,20 +31,20 @@ module SpawnModule
real(kind=DefReal) :: CFThresh
!> min pop to bother with a spawn
real(kind=DefReal) :: PopToSpawn
!> OMax_inter: Maximum overlap between parent trajectory
!> OMax_inter is a maximum overlap between parent trajectory
!> and any existing trajectory on the target state.
!> If this overlap is bigger than OMax_intra, we don't enter
!> the spawning procedure.
!> NOTE: This parameter is critical to prevent spawning
!> right after a spawning event.
real(kind=DefReal) :: OMax_inter
!> OMax_intra: Maximum overlap that we allow between the child TBF
!> OMax_intra is a maximum overlap that we allow between the child TBF
!> and any other pre-existing TBFs on the same electronic state.
!> If the overlap is larger than this threshold, we abort the spawning procedure
!> so that we don't produce essentially equivalent TBFs.
!> NOTE: The overlap check happens after child backpropagation.
real(kind=DefReal) :: OMax_intra
!> OMin_parent: minimum overlap between child and parent
!> OMin_parent is a minimum overlap between child and parent
!> If the overlap between the parent and the child TBFs at t_spawn
!> is below this threshold, we abort the spawn.
!> NOTE: The overlap between parent and child at spawning time
Expand Down
80 changes: 34 additions & 46 deletions src/remove_dead.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,21 +1,16 @@
! Copyright Todd J. Martinez and Raphael D. Levine, 1994

!>
!! Mark any trajectories to be removed as 'dead', then remove them
!! and rescale the bundle
!!
!! Trajectories are marked for deletion if they are on IgnoreState,
!! or have population less than PopToSpawn. If either of these is
!! true, then a CountDown timer is started for that trajectory. If,
!! after 5 fs, one of those conditions is still true, the trajectory
!! is removed from the Bundle%Trajectory array and appended to the
!! Bundle%DeadTraj array. The bundle matrices are rescaled
!! accordingly.
!! Mark any trajectories to be removed as 'dead', then remove them
!! and rescale the bundle
!!
!! @ingroup propagation
!! Trajectories are marked for deletion if they are on IgnoreState,
!! or have population less than PopToSpawn.
!! Dead trajectories are removed from the Bundle%Trajectory array
!! and appended to the Bundle%DeadTraj array.
!! The bundle matrices are rescaled accordingly.
!<
! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
subroutine FMS_RemoveDead(B1)
! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
use GlobalModule, only: defInt, defReal, fmiOut, FPZero, &
glIgnoreState, glzCentroids, gliForceKill
use BundleModule
Expand All @@ -25,18 +20,14 @@ subroutine FMS_RemoveDead(B1)
type(T_TrajectoryBundle), intent(inout) :: B1
type(T_TrajectoryBundle) :: BTemp

integer, parameter :: MaxIter = 50
integer(kind=DefInt) :: iTraj, nDead, iLive, iDead, jTraj
integer(kind=DefInt) :: iCent, jCent, jDead, jLive
integer(kind=DefInt) :: iCBF, jCBF, nCBF, n2CBF

integer(DefInt), dimension(B1%NumTraj, B1%NumTraj) :: Coupled, Coupled_prev

real(DefReal) :: Population(B1%NumTraj)

! GAIMS added
real(kind=DefReal) :: pop
! GAIMS added end

integer(DefInt) :: ntraj, i, j, TrajID, StateID, nstate, n

Expand All @@ -46,8 +37,7 @@ subroutine FMS_RemoveDead(B1)
ntraj = B1%NumTraj
nstate = B1%NumStates

! . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
! First, decompose the hamiltonian into a block diagonal representation
! First, decompose the hamiltonian into a block diagonal representation
! work out the coupling matrix
Coupled = 0
do i = 2, ntraj
Expand All @@ -59,12 +49,11 @@ subroutine FMS_RemoveDead(B1)
end do
end do

! . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
! This matrix has the properties that it is non-zero is
! Coup^1 : directy connected
! Coup^2 : connected by 1 or less common trajectory
! Coup^3 : connected by 2 or less common trajectories
! We will iterate the matrix multiplication to convergence
! This matrix has the properties that it is non-zero is
! Coup^1 : directy connected
! Coup^2 : connected by 1 or less common trajectory
! Coup^3 : connected by 2 or less common trajectories
! We will iterate the matrix multiplication to convergence
do
Coupled_prev = Coupled

Expand All @@ -73,8 +62,7 @@ subroutine FMS_RemoveDead(B1)
if (all(Coupled == Coupled_prev)) exit
end do

! . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
! Replace the diagonal with zero
! Replace the diagonal with zero
do i = 1, ntraj
Coupled(i, i) = 0
end do
Expand All @@ -92,26 +80,27 @@ subroutine FMS_RemoveDead(B1)
OverSpawnThresh = OverSpawnThresh .or. spawn_couple(B1%Trajectory(i), n) > spawn_params%CFThresh
end do

! . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
! Update DeadTime for those who will not be killed
! Update DeadTime for those who will not be killed
NotCoupled = all(Coupled(:, i) == 0)
OnIgnoreState = (StateID == glIgnoreState)
PopBelowThresh = (Population(i) < spawn_params%PopToSpawn)
! GAIMS changed

! GAIMS changed
pop = 0.d0
do n = 1, ntraj
if (B1%Trajectory(n)%CBF == B1%Trajectory(i)%CBF) then
pop = pop + Population(n)
end if
end do
PopBelowThresh = (pop < spawn_params%PopToSpawn)
! GAIMS changed end

MarkForDeath = ((OnIgnoreState .and. NotCoupled .and. .not. OverSpawnThresh) &
.or. (PopBelowThresh .and. NotCoupled))
ForceDead = any(gliForceKill(:) == TrajID)
if (ForceDead) then
B1%Trajectory(i)%DeadTime = -9999.0d0
end if

MarkForDeath = (MarkForDeath .or. ForceDead)

if (.not. MarkForDeath) then
Expand All @@ -120,7 +109,7 @@ subroutine FMS_RemoveDead(B1)
write (fmiOut, '(a,i0,a)') 'Traj ', TrajID, ' was marked for death'
end if

! Workout who is getting killed
! Workout who is getting killed
if (B1%Trajectory(i)%is_dead()) then
ndead = ndead + 1
if (ForceDead) then
Expand All @@ -133,7 +122,7 @@ subroutine FMS_RemoveDead(B1)
end if
end do

! Remove dead trajectories
! Remove dead trajectories
if (ndead > 0) then
call BTemp%create(numtraj=B1%NumTraj - nDead, &
numdeadtraj=B1%NumDeadTraj + nDead, &
Expand All @@ -142,7 +131,7 @@ subroutine FMS_RemoveDead(B1)
ncbfs=B1%NCBFs)
BTemp%CurrentTime = B1%CurrentTime

! Copy old dead trajectories to new bundle
! Copy old dead trajectories to new bundle
do iTraj = 1, B1%NumDeadTraj
call BTemp%DeadTraj(iTraj)%copy_from(B1%DeadTraj(iTraj))
do jTraj = 1, B1%NumDeadTraj
Expand All @@ -157,12 +146,13 @@ subroutine FMS_RemoveDead(B1)

do iTraj = 1, B1%NumTraj
if (.not. B1%Trajectory(iTraj)%is_dead()) then
! Alive: copy trajectory to new bundle
! Alive: copy trajectory to new bundle
iLive = iLive + 1
call BTemp%Trajectory(iLive)%copy_from(B1%Trajectory(iTraj))
! Get the CBF identifier. Here we use the fact that
! the 3 triplet trajecories are always stored in
! successive order starting with Ms=2

! Get the CBF identifier. Here we use the fact that
! the 3 triplet trajecories are always stored in
! successive order starting with Ms=2
if (BTemp%Trajectory(iLive)%Ms == 2) then
nCBF = nCBF + 1
end if
Expand All @@ -172,8 +162,8 @@ subroutine FMS_RemoveDead(B1)
write (fmiOut, '(4X,I4," S=0 Ms=",I0," CBF ",I0)') iTraj, 0, nCBF
end if
BTemp%Trajectory(iLive)%CBF = nCBF
! Copy centroids over too
![bfec

! Copy centroids over too
if (glzCentroids) then
jLive = 0
if (BTemp%Trajectory(iLive)%Ms == 2) then
Expand All @@ -194,16 +184,14 @@ subroutine FMS_RemoveDead(B1)
end if

else
! Dead: add the trajectory to the graveyard
! Dead: add the trajectory to the graveyard
iDead = iDead + 1
! TODO: Use FMS_AssignTrajectory explicitly
! call FMS_AssignTrajectory(BTemp%DeadTraj(B1%NumDeadTraj + iDead), B1%Trajectory(iTraj))
call BTemp%DeadTraj(B1%NumDeadTraj + iDead)%copy_from(B1%Trajectory(iTraj))

! Set dead time of recently killed trajectory to be current time
! to make it easier for user to restart killed trajectories!
! Set dead time of recently killed trajectory to be current time
! to make it easier for user to restart killed trajectories!
BTemp%DeadTraj(B1%NumDeadTraj + iDead)%DeadTime = BTemp%CurrentTime
! Copy new hamiltonian elements into dead hamiltonian
! Copy new hamiltonian elements into dead hamiltonian
jDead = 0
do jTraj = 1, iTraj
if (B1%Trajectory(jTraj)%is_dead()) then
Expand Down
Loading