Release notes
Version v0.11.1 - 2024.04.12
Changed
- Remove
ArgParsedependency and set[compat]section inProject.toml.
Version v0.11.0 - 2024.04.12
Breaking
EC.ms(previously of typeMSys) inECInfois renamed toEC.system(of typeAbstractSystem).ECdriverroutine is moved toCCDrivermodule and renamed toccdriver. Thefcidumpkeyword-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
@svdccmacro is renamed to@dfccmacro and calls thedfccdriverroutine, which is intended as a driver routine for all DF-based correlation methods (i.e., methods which don't use theEC.fdintegrals).
Changed
- Renamed function
active_orbitalstooss_active_orbitals. - Renamed function
calc_ccsd_residtocalc_cc_resid. ECdriverandoss_active_orbitalsnow return named tuples.- Improved documentation of occupation strings syntax.
- Switched to
AtomandFlexibleSystemfromAtomsBaseas the internal representation of the molecular system. The basis set is stored for each atom as:basisproperty (asDict{String,String}, e.g.,system[1][:basis]["ao"]). One can also set:basisproperty for the whole system. - Renamed macro
@optto@set.@optis now an alias of@set.
Added
- The automatically generated
UCCSDTandUDC-CCSDTmethods have been added to the docs. - SCS-MP2, SCS-CCSD and SCS-DCSD
Version v0.10.0 - 2024.02.21
Breaking
- Cholesky threshold
thris used for integral decomposition only. Threshold for elimination of redundancies is now calledthred. - Files for amplitudes and multipliers are now called
..._1,..._2,... for singles, doubles, etc.
Changed
- Option
ignore_erroris moved from ECInfo structure towfoptions.
Added
UCCSD(T),ΛUCCSD(T),ΛUDCSDhave been implemented.- Pseudo-canonicalization of the FCIDUMP file (instead of full SCF calculation).
- Generated
UCCSDTandUDC-CCSDTmethods. - Macro
@print_inputto 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.
- ...