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Add test case for Persico model #83

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Merged
yoricklassmann merged 2 commits into from
Jul 19, 2026
Merged

Add test case for Persico model #83

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4404fbb
Added simple test case for Persico model
yoricklassmann Jul 19, 2026
539eaf4
Added positions.?.xyz.ref files and applied requested changes to Cont…
yoricklassmann Jul 19, 2026
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33 changes: 33 additions & 0 deletions tests/PERSICO/Control.dat
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Original file line number Diff line number Diff line change
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Basic AIMS test for a Persico model potential including a single spawning event

&control
!------ Initialization -------!
InitState=2
InitialCond='NoSample'
iRestart=1
iRndSeed=57034456
!------ Simulation Properties -------!
Model='TOY' !to identify the potential used
iMethod=2 ! Persico model
NumParticles=2
NumStates=2 !number of electronic states
zAllText=.true. ! Output all text-based files
NumInitBasis=1
!-------- Integration and numerics --------!
TimeStep=20.0 !timestep for integration
SimulationTime=600.00 !integration time
MinTimeStep=0.001
!-------- Spawning -------!
MultiSpawn=1 !number of spawns per event
MaxTraj=80 !max number of trajectories
OMax=0.6
SpawnCoupV=.false.
CSThresh=1

PopToSpawn=0.001
CoupTimeStep=0.250
/ !Atom type information below
2 ! number of atom types
#Name AtomicNum AtomicWeight(amu) Width(1/bohr**2)
XX 1 10.971607 22.22222
YY 1 3.6573852 12.88361
165 changes: 165 additions & 0 deletions tests/PERSICO/E.dat.ref
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7 changes: 7 additions & 0 deletions tests/PERSICO/Geometry.dat
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UNITS=BOHR
2
XX 1.859755336812469 0.000000000000000 0.000000000000000
YY -0.063501727636109 0.000000000000000 0.000000000000000
# momenta
1.380451179668022 0.000000000000000 0.000000000000000
2.603412143236209 0.000000000000000 0.000000000000000
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