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For more detailed information about the changes see the history of the repository.

Version 1.4.1 (released 02.09.17)

  • fix pkg-config file

Version 1.4 (released 29.10.16)

  • fixed a bug in gwbse
  • added missing copyright
  • cmake: fixed underlinking

Version 1.4_rc1 (released 26.09.16)

  • include manual
  • an extension of the whole workflow from: electrons and holes, to singlet and triplet excitons
  • a fully functional GW-BSE code optimized for: molecular properties, including excited state geometry optimizsation
  • Inclusion of LIBXC to calculate Exchange correlation matrices
  • allowing interfacing GW-BSE with many quantum mechanical packages
  • support for ORCA DFT package
  • framework to use stochastic models to generate larger system
  • better performance of larger systems
  • new calculators: egwbse,igwbse,ewald,.....
  • support for intel mkl library and compilers for better performance
  • A periodic polarisation embedding: to calculate classical configuration energies without cutoffs
  • xtp_update_exciton to update state file to newest format
  • integration of moo and kmc into xtp for easier installation
  • kmc_lifetime calculator to simulate exciton movement with lifetimes
  • partialcharges to extract atomic charges from qm calculation
  • renaming from ctp to xtp
  • many bugfixes

Version 1.3 (released XX.09.15)

  • new executables: ctp_tools, ctp_dump, ctp_parallel, xtp_testsuite, xtp_update
  • ctp_tools wraps light-weight tools that assist e.g. in generating the system mapping file
  • ctp_dump extracts information from the state file to human-readable format
  • ctp_parallel wraps heavy-duty job-based calculators: allows synchronization across processes
  • ctp_testsuite provides an easy-to-use environment to run: selected tests, individual calculators
  • ctp_update updates an existent state file to the current version
  • new calculators: edft, idft, pdb2map, xqmultipole, ...
  • edft / idft: provide interfaces to the GAUSSIAN, TURBOMOLE & NWCHEM package, using packages computes: couplings, internal energies, partial charges
  • pdb2map (generates a system mapping file from an input coordinate file)
  • xqmultipole computes classical configuration energies of: charged clusters embedded in a molecular environment
  • enhanced usability via the command-line help, tutorial & test-suite
  • a GUI tutorial assists with the first practical steps in using VOTCA-CTP
  • an extended and homogenized help system provides: short infos on individual calculator options from the command line

Version 1.0 (released 23.10.11)

  • parallel evaluation of site energies using: Thole model + GDMA - Tinker no longer required
  • much clearer input files (and many more checks for input errors)
  • most of calculators are parallel and can be used on a cluster
  • bug in zindo/ctp interface fixed
  • state file now contains: the atomistic trajectory, rigid fragments, conjugated segments
  • support for several MD frames
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