From 4404fbb1dbe6ea86cf6226ade847e71d71b56a5c Mon Sep 17 00:00:00 2001 From: yoricklassmann Date: Sun, 19 Jul 2026 19:48:19 +0200 Subject: [PATCH 1/2] Added simple test case for Persico model --- tests/PERSICO/Control.dat | 34 ++ tests/PERSICO/E.dat.ref | 165 ++++++++++ tests/PERSICO/Geometry.dat | 7 + tests/PERSICO/H.dat.ref | 450 ++++++++++++++++++++++++++ tests/PERSICO/Last_Bundle.txt.initial | 65 ++++ tests/PERSICO/N.dat.ref | 165 ++++++++++ tests/PERSICO/S.dat.ref | 450 ++++++++++++++++++++++++++ tests/PERSICO/Spawn.log.ref | 2 + 8 files changed, 1338 insertions(+) create mode 100644 tests/PERSICO/Control.dat create mode 100644 tests/PERSICO/E.dat.ref create mode 100644 tests/PERSICO/Geometry.dat create mode 100644 tests/PERSICO/H.dat.ref create mode 100644 tests/PERSICO/Last_Bundle.txt.initial create mode 100644 tests/PERSICO/N.dat.ref create mode 100644 tests/PERSICO/S.dat.ref create mode 100644 tests/PERSICO/Spawn.log.ref diff --git a/tests/PERSICO/Control.dat b/tests/PERSICO/Control.dat new file mode 100644 index 0000000..be92632 --- /dev/null +++ b/tests/PERSICO/Control.dat @@ -0,0 +1,34 @@ +Basic AIMS test on a model potential including a single spawning event + +&control +! Input for Izmaylov model +!------ Initialization -------! + InitState=2 + InitialCond='NoSample' + iRestart=1 + iRndSeed=57034456 +!------ Simulation Properties -------! + Model='TOY' !to identify the potential used + iMethod=2 ! Indicates Izmaylov 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 diff --git a/tests/PERSICO/E.dat.ref b/tests/PERSICO/E.dat.ref new file mode 100644 index 0000000..3eadb83 --- /dev/null +++ b/tests/PERSICO/E.dat.ref @@ -0,0 +1,165 @@ + #Time EPotentialQM EKineticQM ETotalQM EPotentialCl EKineticCl ETotalCl + 500.00 0.034793694 0.016335408 0.051129102 0.034793694 0.011770074 0.046563768 + 520.00 0.034019266 0.017109714 0.051128980 0.034019266 0.012544381 0.046563646 + 540.00 0.033224757 0.017904089 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1.0000E+000 0.0000E+000 -2.4503E-001 4.4546E-002 + -2.4503E-001 -4.4546E-002 1.0000E+000 0.0000E+000 + 599.50000000000000 + 1.0000E+000 0.0000E+000 -2.4529E-001 4.3536E-002 + -2.4529E-001 -4.3536E-002 1.0000E+000 0.0000E+000 + 599.75000000000000 + 1.0000E+000 0.0000E+000 -2.4553E-001 4.2525E-002 + -2.4553E-001 -4.2525E-002 1.0000E+000 0.0000E+000 + 600.00000000000000 + 1.0000E+000 0.0000E+000 -2.4578E-001 4.1513E-002 + -2.4578E-001 -4.1513E-002 1.0000E+000 0.0000E+000 diff --git a/tests/PERSICO/Spawn.log.ref b/tests/PERSICO/Spawn.log.ref new file mode 100644 index 0000000..6ebfd37 --- /dev/null +++ b/tests/PERSICO/Spawn.log.ref @@ -0,0 +1,2 @@ +#EntryTime SpawnTime ExitTime CID CSt PID PSt ChildKE ChildPE ParentKE ParentPE + 569.75 848.25 848.50 2 1 1 2 0.02047 0.02610 0.01455 0.03201 From 539eaf45fb029740705a37a8e132af8ce53990d4 Mon Sep 17 00:00:00 2001 From: yoricklassmann Date: Sun, 19 Jul 2026 21:56:19 +0200 Subject: [PATCH 2/2] Added positions.?.xyz.ref files and applied requested changes to Control.dat. --- tests/PERSICO/Control.dat | 5 +- tests/PERSICO/positions.1.xyz.ref | 656 ++++++++++++++++++++++++++++++ tests/PERSICO/positions.2.xyz.ref | 488 ++++++++++++++++++++++ 3 files changed, 1146 insertions(+), 3 deletions(-) create mode 100644 tests/PERSICO/positions.1.xyz.ref create mode 100644 tests/PERSICO/positions.2.xyz.ref diff --git a/tests/PERSICO/Control.dat b/tests/PERSICO/Control.dat index be92632..14ff86b 100644 --- a/tests/PERSICO/Control.dat +++ b/tests/PERSICO/Control.dat @@ -1,7 +1,6 @@ -Basic AIMS test on a model potential including a single spawning event +Basic AIMS test for a Persico model potential including a single spawning event &control -! Input for Izmaylov model !------ Initialization -------! InitState=2 InitialCond='NoSample' @@ -9,7 +8,7 @@ Basic AIMS test on a model potential including a single spawning event iRndSeed=57034456 !------ Simulation Properties -------! Model='TOY' !to identify the potential used - iMethod=2 ! Indicates Izmaylov model + iMethod=2 ! Persico model NumParticles=2 NumStates=2 !number of electronic states zAllText=.true. ! 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