XTP Manual¶

Introduction
Theory and Background
- DFT and GW-BSE
- Hopping transport
XTP ASE Interface
Workflow and Calculator Structure
- xtp_map
  - help
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
- xtp_parallel
  - help
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
      - eqm
      - iexcitoncl
      - iqm
      - qmmm
- xtp_run
  - help
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
      - eanalyze
      - einternal
      - ianalyze
      - kmclifetime
      - kmcmultiple
      - mapchecker
      - neighborlist
      - vaverage
- xtp_tools
  - help
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
      - apdft
      - coupling
      - densityanalysis
      - dftgwbse
      - diabatization
      - excitoncoupling
      - gencube
      - log2mps
      - molpol
      - partialcharges
      - spectrum
      - orb2fchk
      - orb2mol
      - mol2orb
      - gpu_benchmark
Reference
- Programs
  - xtp_autogen_mapping
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
  - xtp_basisset
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
  - xtp_update_mapfile
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
  - xtp_qmmm2qm
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS
  - xtp_modify_jobfile
    - NAME
    - SYNOPSIS
    - DESCRIPTION
    - OPTIONS