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30.2.2 Control.dat

Control.dat is a fortran NAMELIST file storing the main parameters (in au) of an AIMS simulation. At the end of the file, one can optionally specify user-defined atom types (see below).

Table 16: Initialization
Parameter Options (Default) Description
Required parameters:    
NumStates Integer Number of electronic states.
InitState Integer Initial electronic state.
NumParticles Integer Number of atoms.
Common parameters:    
IMethod 0 First principles dynamics (No NACV).
  (1) CASSCF dynamics, with NACV.
IRestart (0)/1 Restart the calculation when set to 1.
RestartTime Real (-100.0) Time from which to restart in Checkpoint.txt
    If disabled, use Last_Bundle.txt.
IRndSeed Integer (0) Initial condition random number seed.
InitialCond ('NoSample') Read initial conditions from Geometry.dat.
  'Wigner' Sample from the Wigner distribution of harmonic
    normal modes in Frequencies.dat.
  'Quasiclassical' As above, for the Quasiclassical distribution.
  'Boltzmann' As above, for the Boltzmann distribution.
Temperature Real (0.0) Temperature (Kelvin) of the initial conditions.
Expert parameters:    
InitBright Logical (.false.) Select optically brightest of InitState
    and IDark as initial state.
InitDark Logical (.false.) As above, but for darkest state.
IDark Integer (-1) See above.
InitGap Real (0.0) Select initial ground-excited energy gap
    to within $\pm 0.5\times$InitGapWidth.
InitGapWidth Real (0.0) See above.
IRestartTraj Integer array (0) Subset of trajectories to restart from. Can
    restart a single dead trajectory.
NumInitBasis Integer (1) Number of initial coupled basis functions.
FirstGauss Logical (.false.) Place the first basis function at the
    molecular origin (that of Geometry.dat),
    with zero momentum.
MirrorBasis Logical (.false.) Mirror the initial basis on another
    electronic state, MirrorState.
MirrorState Integer (1) See above.
EnergyAdjust Logical (.false.) Adjust momenta of mirrored basis (along
    NACV) to match original basis energy.
SharpEnergy Logical (.false.) Adjust momenta of all initial basis functions
    to match first basis function energy.


Table 17: Integration and numerics
Parameter Options (Default) Description
Required parameters:    
TimeStep Real Simulation timestep.
SimulationTime Real Simulation length.
Common parameters:    
ExShift Real (0.0) Apply a shift of +ExShift to
    diagonals of Hamiltonian to improve
    amplitude/phase propagation. Good
    choice is average potential energy
    of ground and excited states.
CoupTimeStep Real (TimeStep/4) Timestep to use in regions of large
    nonadiabatic coupling.
Expert parameters:    
TimeStepRejection Logical (.true.) Enables adaptive time-stepping when
    encountering integration problems.
MinTimeStep Real (CoupTimeStep/4) Minimum timestep to use when
    adaptive time-stepping.
DieOnMinStep Logical (.true.) Stop calculation if minimum timestep
    is reached.
EnergyStepCons Real (0.005) Allowed violation of classical energy
    conservation before timestep is
    rejected.
NormCons Real (0.25) Permitted deviation in Norm from
    beginning of simulation.
RejectAllStateFlip Logical (.true.) Reject a timestep if any two
    electronic states flip. If .false.
    then only reject if state is coupled
    to occupied state.
OlapThresh Real (0.001) Threshold overlap between two
    trajectories below which matrix
    elements not calculated.
RegThresh Real (0.0001) Threshold to regularize the overlap
    matrix before inversion.
Constrain Logical (.false.) Apply geometric contraints? If yes,
    supply Constraints.dat


Table 18: Spawning
Parameter Options (Default) Description
Common parameters:    
CSThresh Real (0.1) Threshold Coupling, above which to spawn.
PopToSpawn Real (0.1) Minimum population a trajectory must have
    before it can spawn.
OMax Real (0.8) Prevent spawning if overlap of spawned
    trajectory with existing basis greater
    than Omax.
MaxTraj Real (100) Maximum number of allowed trajectories.
    Above which, spawning is disabled.
IgnoreState Integer (0) Stop dynamics of trajectories on IgnoreState
    if not coupled for at least DecoherenceTime.
    Choose 1 if only interested in excited states.
MaxEDiff Real (0.03) Energy gap threshold for calculating
    nonadiabatic couplings, above which,
    coupling taken to be zero.
Expert parameters:    
DecoherenceTime Real (200.0) See above.
SpawnCoupV Logical (.false.) Use Coup.velocity as criterion for spawning
    rather than Coupling magnitude alone.
EShellOnly Logical (.true.) Require spawned trajetories to have same
    classical energy as parent by adjusting
    momentum along NACV.


Table 19: Output
Parameter Options (Default) Description
Common parameters:    
zAllText Logical (.false.) Write all output files?
zEDatFile Logical (.true.) Write Energy file?
zNDatFile Logical (.true.) Write Population file?
zTrajFile Logical (.false.) Write Trajectory files?
zAmpFile Logical (.false.) Write Amplitude files?
zPotEnFile Logical (.false.) Write Potential Energy files?
zXYZ Logical (.false.) Write XYZ Geometry files?
zCoupFile Logical (.false.) Write Coupling files?
zChargeFile Logical (.false.) Write Charge files?
zDipoleFile Logical (.false.) Write Dipole files?
zTDipoleFile Logical (.false.) Write Transition Dipole files?
zQMRRFile Logical (.false.) Write $\langle r^2 \rangle$ quadrupole moment files?
zCIVecFile Logical (.false.) Write CI Vector files? (Not
    recommended for large CI)
zCorrfile Logical (.false.) Write Correlation function file?
zBundMatFile Logical (.false.) Write Matrices (H, S, etc)?
WriteMolden Logical (.false.) Write Molden files?
MoldenStep Integer (200) How often (every number of
    timesteps) Molden files are written.
RestartStep Integer (4) How often (every number of
    timesteps) Restart files are written.
Expert parameters:    
NStepToPrint Integer (1) How often (every number of
    timesteps) output files are written.
WriteEveryStep Logical (.true.) Write output every timestep,
    including subtimesteps of
    adaptive propagation. Overrides
    NStepToPrint.
NBonds Integer (0) Number of bond lengths to
    print. Define IBond below.
IBond(2,NBonds) Integer (0) List of atom indices that
    are bonded. See NBonds above.
NAngles Integer (0) Number of bond angles to
    print. Define IAngle below.
IAngle(3,NAngles) Integer (0) List of atom indices that
    define bond angles.
NDihedrals Integer (0) Number of dihedral angles to
    print. Define IDihedral below.
IDihedral(4,NDihedrals) Integer (0) List of atom indices that
    define dihedral angles.
NPyrams Integer (0) Number of pyramidalization angles
    to print.2 Define IPyram below.
IPyram(4,NPyrams) Integer (0) List of atom indices that
    define pyramidalization angles.

User-defined atom types

AIMS recognizes the atoms H, C, N, O, S, F, Cl and assigns appropriate masses and gaussian width parameters for these atoms. If you wish to modify these defaults, or if your system contains other atoms, you can define custom atom types at the end of Control.dat. The format is (in atomic units):

n
AtomName(1) AtomicNumber(1) AtomicMass(1) GaussianWidth(1)
$\vdots$
AtomName(n) AtomicNumber(n) AtomicMass(n) GaussianWidth(n)



Next: 30.2.3 Geometry.dat Up: 30.2 Structure of the Previous: 30.2.1 Molpro input deck   Contents   Index   PDF

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