Release notes

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.
• ...