For more detailed information about the changes see the history of the repository.
- fix pkg-config file
- fixed a bug in gwbse
- added missing copyright
- cmake: fixed underlinking
- 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
- 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
- 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