help_input.in

&PRM
MB_JOB_TYPE="
    'ALL' -- standard MCTDHB
    'FCI' -- full configurational integration  
    "
MORB="
    INT [1-12] -- number of orbitals
    "
NPAR="
    INT [1+] -- number of particles
    "
XLAMBDA_0="
    REAL -- inter particle interaction (s-wave scattering length)
    "
JOB_PREFAC="
    COMPLEX -- job type
    (-1.0, 0.0) -- forward relaxation
    (+1.0, 0.0) -- backward relaxation
    (0.0, -1.0) -- forward propagation
    (0.0, +1.0) -- backward propagation
    "
GUESS="
    'BINR' -- Guess taken from MCTHDB binaries 'PSI_bin' and 'CIc_bin'
    'HAND' -- Guess taken from 'V_W_Psi_string.in' else default
    'DATA' -- Guess taken from '...time.dat' and '...coef.dat' files
    "
ORB_DIAG="
    BOOL -- Compute trap eigenvalues
    "
BINARY_START_POINT_T="
    REAL -- If GUESS='BINR' start at this time point
    "
TIME_RES_ORB_FILE_NAME="
    FILENAME -- if GUESS='DATA' load orbital guess from file
    "
TIME_RES_CIC_FILE_NAME="
    FILENAME -- if GUESS='DATA' load configurational guess from file
    "
/
&ORB
DIM_MCTDHB="
    INT [1-3] -- number of dimension
    "
NDX="
    INT [1+] -- number of grid points x-direction
    "
NDY="
    INT [1+] -- number of grid points y-direction
    "
NDZ="
    INT [1+] -- number of grid points z-direction
    "
TIME_DVRMETHODX="
    Specify the DVR (discrete variable representation) method for the x-axis:
    1 -- HO-DVR (harmonic oscillator)
         boundary: ??
         grid: ??
    3 -- sine DVR
         boundary: infinity
         grid: ??
    4 -- FFT-DVR (fast fourier transformation)
         best for large grids
         boundary: periodic
         grid: equidistant
    5 -- exponential DVR
         best for small grids
         boundary: periodic
         grid: equidistant
    "
TIME_DVRMETHODY="
    Specify the DVR method for the y-axis
    "
TIME_DVRMETHODZ="
    Specify the DVR method for the z-axis
    "
WXX_TYPE="
    Specify the particle interaction type:
    0 -- contact interaction (Dirac delta distribution)
         W(r,r') = Delta(r-r')
    1 -- separable interaction
         W(r,r') = W(x-x')*W(y-y')*W(z-z')
    2 -- radially symmetric (only for equidistant grids)
         W(r,r') = W(r-r')
    3 -- general approach using storing matrix W(i,j)
         Dim(W) = (NDX*NDY*NDZ)**2
    4 -- general approach using FFT
         Dim(W) = NDX*NDY*NDZ
    "
TIME_XINT="
    The system is defined on an interval [TIME_XINT, TIME_XFNL]:
    REAL -- lower bound on x-axis
    "
TIME_XFNL="
    The system is defined on an interval [TIME_XINT, TIME_XFNL]:
    REAL -- upper bound on x-axis
    "
TIME_YINT="
    The system is defined on an interval [TIME_YINT, TIME_YFNL]:
    REAL -- lower bound on y-axis
    "
TIME_YFNL="
    The system is defined on an interval [TIME_YINT, TIME_YFNL]:
    REAL -- upper bound on y-axis
    "
TIME_ZINT="
    The system is defined on an interval [TIME_ZINT, TIME_ZFNL]:
    REAL -- lower bound on z-axis
    "
TIME_ZFNL="
    The system is defined on an interval [TIME_ZINT, TIME_ZFNL]:
    REAL -- upper bound on z-axis
    "
TIME_MASS="
    REAL -- mass of a particle 
            lambda_0 = lambda_0/Mass -> V_0 = V_0/Mass 
    "
WTD="
    BOOL -- flag indicating explicit time dependency of interparticle potential
            W(r,r') = W(r,r',t)
    "
/
&TM
TIME_BGN="
    REAL -- initial time point
    "
TIME_FNL="
    REAL -- final time point
    "
TIME_MAX="
    REAL -- overall maximum time (working?)
    "
TIME_PRINT_STEP="
    REAL -- time step used to print '...time.dat'
    "
TIME_ICI_PRT="
    INT -- TIME_PRINT_STEPs passed before printing '...coef.dat' 
    "
TIME_TAU="
    REAL -- working relaxation step (/2 ??)
            initial propagation step
    "
TIME_TOLERROR_TOTAL="
    REAL -- time tolerrance per iteration
    "
TIME_MIN_OCC_ALLOWED="
    REAL -- minimal occupation number allowed
    "
TIME_MINSIL="
    INT -- minimal size of Krylov subspace in SIL (Short Iterative Lanczos)
    "
TIME_MAXSIL="
    INT -- minimal size of Krylov subspace in SIL (Short Iterative Lanczos)
    "
TIME_INTGR="
    Specify the integrator of the orbital part:
    'ABM' -- Adams-Bashforth-Moulton integrator
    'OMPABM' -- OpenMP Adams-Bashforth-Moulton integrator
    'RK' -- Runge-Kutta integrator
    'BS' -- Bulirsch-Stoer integrator
    'STIFF' -- integrator for stiff orbital EOM
    "
TIME_INTGR_ORDER="
    Order of integrator:
    1-7 -- for ABM/OMPABM
    5,8 -- for RK
    1-16 -- for BS
    1,2 -- for STIFF (1 meaning total error, 2 error per point) (??)
    "
TIME_INTGR_MAX_STEP="
    REAL -- maximal integration step allowed orbital part
    "
PRINT_DATA="
    BOOL -- do (not) print '...time.dat' and '...coef.dat'
    "
TD_ERR_SCALE="
    REAL -- error scaleing factor for time dependent potentials
            V(r) = V(r,t)
    "
LZ="
    BOOL -- (de)activate angular momentum in 2D calculations
    "
OMEGAZ="
    REAL -- angular frequency
    "
STATE="
    INT -- eigenstate to be computed (1 == groundstate)
    "
/
&USRPAR
/