7. Reference¶
7.1. Programs¶
7.1.1. xtp_basisset¶
7.1.1.1. NAME¶
xtp_basisset - Part of the VOTCA package
7.1.1.2. SYNOPSIS¶
xtp_basisset [OPTIONS]
xtp_basisset [–help]
7.1.1.3. DESCRIPTION¶
Creates votca xml basissetfiles from NWCHEM basissetfiles
7.1.1.4. OPTIONS¶
options:
-h, --help show this help message and exit
-f, --input INPUT NWchem file containing the basisset or
Turbomole folder with element names.
-o, --outputvotca OUTPUTFILE Path of votca outputfile
-t, --turbomolebasisset TURBOBASIS For turbomole specify the basisset that
is supposed to be extracted from Files,
for auxbasis sets the basisset the aux
basisset is supposed to be used for.
7.1.2. xtp_update_mapfile¶
7.1.2.1. NAME¶
xtp_update_mapfile - Part of the VOTCA package
7.1.2.2. SYNOPSIS¶
xtp_update_mapfile [OPTIONS]
xtp_update_mapfile [–help]
7.1.2.3. DESCRIPTION¶
Updates the CTP mapping file to VOTCA XTP
7.1.2.4. OPTIONS¶
options:
-h, --help show this help message and exit
-sin, --S_input S_INPUT Mapping file to update.
-sout, --S_output S_OUTPUT Filename of new Mapping file.
7.1.3. xtp_modify_jobfile¶
7.1.3.1. NAME¶
xtp_modify_jobfile - Part of the VOTCA package
7.1.3.2. SYNOPSIS¶
xtp_modify_jobfile [OPTIONS]
xtp_modify_jobfile [–help]
7.1.3.3. DESCRIPTION¶
Creates a subset Jobfile from a larger Jobfile using selection criteria
7.1.3.4. OPTIONS¶
options:
-h, --help show this help message and exit
-i, --input J_INPUT Jobfile file to select from.
-o, --output J_OUTPUT Filename to write new jobfile to.
-l, --job_ids JOB_IDS [JOB_IDS ...] Either a list of ids '1 3 5' or a range
'1-5' or a combination thereof
-s, --selector SELECTOR A more flexible way to select jobs can
be combined with ranges. Specify the
xml tag you want inside the job via
e.g. 'input/regions/region.id:0'. The
tag must exist and the value behind the
colon supports '?' and '*' wildcards
7.1.4. xtp_qmmm2qm¶
7.1.4.1. NAME¶
xtp_qmmm2qm - Part of the VOTCA package
7.1.4.2. SYNOPSIS¶
xtp_qmmm2qm [OPTIONS]
xtp_qmmm2qm [–help]
7.1.4.3. DESCRIPTION¶
Convert QMMM orb file into a DFTGWBSE-like orb file usable by gencube,densityanalysis,…
7.1.4.4. OPTIONS¶
options:
-h, --help show this help message and exit
-f, --file FILE Input File (String)
-r, --region REGION QMMM region number (Index)
-v, --verbosity Verbose mode
7.1.5. xtp_tightbinding¶
7.1.5.1. NAME¶
xtp_tightbinding - Part of the VOTCA package
7.1.5.2. SYNOPSIS¶
xtp_tightbinding [OPTIONS]
xtp_tightbinding [–help]
7.1.5.3. DESCRIPTION¶
[–init-state-idx INIT_STATE_IDX] [–init-sigma INIT_SIGMA] [–noise-sigma NOISE_SIGMA] [–noise-tau NOISE_TAU] [–n-realisations N_REALISATIONS] [–thermal-T THERMAL_T] [–noise-couplings] [–noise-sigma-coupling NOISE_SIGMA_COUPLING]
VOTCA TB Hamiltonian assembler
7.1.5.4. OPTIONS¶
options:
-h, --help show this help message and exit
--input INPUT Path to VOTCA jobs XML file
--model {hole,electron,singlet,triplet,transport}
Model type. 'transport' combines hole+electron
--n-states N_STATES Number of lowest eigenstates (default: all)
--dense Use dense matrices (default: sparse)
--explicit-ct Keep CT states for ALL BSE pairs, never downfold
(recommended when optical spectra matter)
--qp-energies Use GW QPpert energies as MO site energies instead of
KS eigenvalues (hole/electron/transport only; falls
back to KS with warning if unavailable)
--output FILE.h5 Write all results to an HDF5 file for postprocessing
(requires h5py)
--dynamics Run wavepacket dynamics after solving the TB problem
--t-max T_MAX Propagation time [fs] (default: 500)
--dt DT Output timestep [fs] (default: 1)
--init-state {site,gaussian,thermal}
Initial state type (default: site)
--init-frag INIT_FRAG
Fragment ID for initial excitation (default: first)
--init-state-idx INIT_STATE_IDX
State index within fragment (default: 0)
--init-sigma INIT_SIGMA
Gaussian wavepacket width in fragment units (default:
1)
--noise-sigma NOISE_SIGMA
Site energy noise amplitude [meV] (0=noiseless,
default: 0)
--noise-tau NOISE_TAU
Noise correlation time [fs] (default: 50)
--n-realisations N_REALISATIONS
Stochastic realisations (default: 200)
--thermal-T THERMAL_T
Temperature for thermal initial state [K] (default:
300)
--noise-couplings Also apply OU noise to off-diagonal coupling elements.
Physical origin: intermolecular motions modulating J.
More expensive than site-energy-only noise.
--noise-sigma-coupling NOISE_SIGMA_COUPLING
Coupling noise amplitude [meV] (default: noise-
sigma/3). Only used when --noise-couplings is set.