Release notes

Version v0.11.1 - 2024.04.12

Changed

  • Remove ArgParse dependency and set [compat] section in Project.toml.

Version v0.11.0 - 2024.04.12

Breaking

  • EC.ms (previously of type MSys) in ECInfo is renamed to EC.system (of type AbstractSystem).
  • ECdriver routine is moved to CCDriver module and renamed to ccdriver. The fcidump keyword-argument is now empty by default. It doesn't accept list of methods anymore, only one method at a time.
  • The driver routines and macros return energies as NamedTuple.
  • The SVD methods have to be called now as SVD-<methodname>, e.g., svd-dcsd.
  • The @svdcc macro is renamed to @dfcc macro and calls the dfccdriver routine, which is intended as a driver routine for all DF-based correlation methods (i.e., methods which don't use the EC.fd integrals).

Changed

  • Renamed function active_orbitals to oss_active_orbitals.
  • Renamed function calc_ccsd_resid to calc_cc_resid.
  • ECdriver and oss_active_orbitals now return named tuples.
  • Improved documentation of occupation strings syntax.
  • Switched to Atom and FlexibleSystem from AtomsBase as the internal representation of the molecular system. The basis set is stored for each atom as :basis property (as Dict{String,String}, e.g., system[1][:basis]["ao"]). One can also set :basis property for the whole system.
  • Renamed macro @opt to @set. @opt is now an alias of @set.

Added

  • The automatically generated UCCSDT and UDC-CCSDT methods have been added to the docs.
  • SCS-MP2, SCS-CCSD and SCS-DCSD

Version v0.10.0 - 2024.02.21

Breaking

  • Cholesky threshold thr is used for integral decomposition only. Threshold for elimination of redundancies is now called thred.
  • Files for amplitudes and multipliers are now called ..._1, ..._2,... for singles, doubles, etc.

Changed

  • Option ignore_error is moved from ECInfo structure to wf options.

Added

  • UCCSD(T), ΛUCCSD(T), ΛUDCSD have been implemented.
  • Pseudo-canonicalization of the FCIDUMP file (instead of full SCF calculation).
  • Generated UCCSDT and UDC-CCSDT methods.
  • Macro @print_input to print the source of the input file to the output.

Fixed

  • Fix dressing of a three-internal integral (which slightly affected the energy of CCSD/DCSD with use_kext=false).

Version v0.9.0 - 2024.01.20

Added

  • Add various methods (DF-[U]HF, BO-[U]HF, [U/R]CCSD, [U/R]DCSD, SVD-DCSD, SVD-DC-CCSDT, CCSD(T), ΛCCSD(T), ΛDCSD...).
  • Setup macros, options etc.
  • ...