Tags

Version 0.9.2: introduce a Python-exposed class storing Slater determinant representation analysis results, implement a Python-exposed method to extract BAO information from Q-Chem HDF5 archive files

Version 0.9.1: fix a bug in the Python binding function for the symmetry analysis of multi-determinantal wavefunctions specified via eager bases

Version 0.9.0: introduce multi-determinantal wavefunction and real-space-function symmetry analysis, introduce representation projection decomposition

Version 0.8.0: improve handling of antiunitary symmery operations

Version 0.7.1: enhance user documentation for qsym2.dev, implement four-centre overlap integral calculation for Q-Chem HDF5, fix several bugs

Version 0.7.0: introduce density symmetry analysis driver, revamp molecule symmetrisation driver to use a bootstrapping algorithm, introduce user documentation for qsym2.dev

Version 0.7.0-rc: introduce mirror parities, define python feature, introduce localised MO symmetry analysis and vibrational symmetry analysis for Q-Chem HDF5, add licensing information

Version 0.7.0-beta: allow Python threads in driver runs in Python-exposed functions to avoid deadlocks, introduce axial vectors and add rotation function symmetries

Version 0.7.0-alpha: introduce driver and Python binding for vibrational coordinate representation analysis, add print-outs of borderline orbit eigenvalues, add two modes of eigenvalue comparison

Version 0.6.2: bug fixes for symmetry detection of planar systems in magnetic fields and handling of electric fields in Python interface

Version 0.6.1: hotfix for zero density symmetry analysis

Version 0.6.0: implement generic integrals and density symmetry analysis

Version 0.5.1: remove a long test from tarpaulin

Version 0.5.0: no OpenSSL dependency, rename aux module to auxiliary module

Version 0.4.0: custom PureOrder, CLI, Q-Chem-archive and binary-file Slater determinant inputs

Version 0.3.2: customisable ndalgebra-linalg backend, CI build wheel

Version 0.3.1: bug fix in molecule symmetrisation driver

Version 0.3.0: stable public API