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Release notes

Version v0.15.0 - 2026.02.05

Breaking

  • The fallback basis sets are not used by default anymore. Set @set int use_fallback_basis=true to enable them.
  • In @write_ints, the tol argument is a keyword argument now (default is -1.0).
  • wf.orb and wf.left options are deprecated. The orbitals are now always written to and read from the trexio dump file wf.dump. Use @loadwf to load the orbitals from the dump file.
  • The @transform_ints macro now automatically uses biorthogonal transformations for BO orbitals.
  • The @mtensor, @mview macros are moved from TensorTools to a new MTensorOperations module (still reexported by TensorTools).
  • The function get_spaceblocks has been moved from TensorTools to Utils module.

Changed

  • The fallback basis sets are now defined for ao (def2-tzvppd), jkfit (aug-def2-universal-jkfit), and mpfit (def2-tzvppd-mpfit) basis sets.
  • Functions for H and He are copied from [aug]-cc-pVXZ basis sets to [aug]-p[w]CVXZ basis sets. Functions for Li and Be are copied from [aug]-cc-pCVXZ basis sets to [aug]-pwCVXZ basis sets.
  • CCDriver module is renamed to Drivers.
  • Function transform_fcidump has been renamed to transform_fcidump!.
  • (T) methods automatically use pseudo-canonical transformation if the Fock matrix is not diagonal in the occupied and virtual subspaces.

Added

  • FCI and CIPHI (selected CI) methods.
  • Local options for macros: All calculation macros (@cc, @dfcc, @dfhf, @dfuhf, @dfmcscf, @dfmp2, @fci, @ciphi, @bohf, @bouhf) now accept an optional begin...end block to set options locally for that specific call. Options are automatically restored after the call completes. This is the recommended way to set options for individual calculations.
  • Automatic augmentation of basis sets by additional diffuse or steep functions.
  • Functions to get all elements available in a given basis set (get_available_elements4basis) and to output the basis set for a given list of elements in the molpro format (output_basis).
  • Augmented basis sets for jkfit vXz-jkfit and def2-universal-jkfit basis sets.
  • A keyword argument format in @write_ints macro to write integrals to npy files (if format=:npy) or to ascii file (if format=:ascii).
  • DF-HF and DF-UF orbitals are stored in trexio dump file.
  • A check for changes of the molecular geometry/basis/fcidump is performed in every macro-command call. If a change is detected, the integrals are set to be recalculated or reloaded from the fcidump file. With this, the user doesn't need to worry about calling @ECinit after changing the geometry/basis/fcidump.
  • A test for dummy atoms is added. At the moment, if dummy atoms are detected, the integrals are recalculated. In the future, once we have AO-FDump support, the integrals can be reused.
  • Macros @loadwf and @savewf to load and save orbitals (etc) from/to trexio dump files. @copywf to copy trexio dump files (e.g., to make a local backup).
  • Wavefunction store/start functionality for coupled cluster and selected CI methods. Use @set wf store="filename.h5" to store the wavefunction (amplitudes for CC, determinants/coefficients for CIPHI) to a TREXIO file. Use @set wf start="filename.h5" to restart a calculation from a previously stored wavefunction. Multi-state CIPHI calculations store each state in separate files (e.g., filename_state2.h5).
  • pt2_only option for CIPHI calculations (@set ciphi pt2_only=true) to skip variational iterations and compute only the PT2 correction using stored determinants.

Fixed

  • A simple sanity check of the fitting basis sets is performed (by checking whether it's an AO basis set). The error message can be turned to a warning by setting @set int check_fit_basis=false.
  • Fix normalization of biorthogonal orbitals to a balanced normalization (i.e., the norms of left and right orbitals are equal).
  • Integral transformation now should use much less memory and be faster.
  • Fix incompatibility with julia 1.13 (replace call of an internal Base function with a simple custom implementation).
  • Fix UCCSD and UDCSD for the case of no beta electrons (#272).

Version v0.14.1 - 2025.07.03

Changed

  • update libcint to version 6.
  • reduce allocations in the integral calculation routines.

Added

  • a simple XML based interface to Molpro.

Fixed

  • Fix Mac and Windows compatibility issues related to the case insensitivity of the file system. The capital letters in the file names on scratch are now converted to lower case plus a character ß (e.g., oVoO becomes ovßoß).

Version v0.14.0 - 2025.04.16

Breaking

  • the definition of ampsvdtol threshold for SVD methods has been changed. Now it corresponds to the threshold for the density matrix (i.e., square of the previous definition).
  • verbosity has been moved from ECInfo to Options.print.time.
  • increase versions of dependencies: julia>1.9
  • The core-entry is now required for (non-npy) FCIDUMP files in order to check whether the file is complete.
  • DMRG and AtomsBase interface have been moved to extensions. In order to run DMRG, the ITensors package has to be installed and loaded; and in order to use AtomsBase interface, the AtomsBase, Unitful and UnitfulAtomic packages have to be installed and loaded.

Changed

  • faster closed-shell and unrestricted CCSDT and DC-CCSDT implementations.
  • ANO-RCC-MB basis is now used as the minimal AO basis for the SAD orbital starting guess.
  • memory buffers are now handled by functions and types in Buffers module.
  • the precompilation is disabled for development versions.
  • Buffers is moved to a separate package Buffers.jl.
  • reduce memory demand in df-hf.
  • remove IterativeSolvers dependency.
  • jkfit basis now falls back to def2-universal-jkfit if not found (e.g. for avXz basis sets).

Added

  • a macro @dummy has been added to set some atoms to dummy atoms.
  • a neuralize function to trick Base.mightalias in TensorOperations for reshaped-buffer arrays.
  • Buffer and ThreadsBuffer types and alloc!, drop!, reset!, reshape_buf! functions.
  • BasisBatcher structure to calculate 3-index integrals in batches.
  • @dfmp2 to calculate df-mp2 energy without storing integrals.
  • @freeze_orbs also accepts now a string of indices using the +/- or :/; syntax (#186)

Fixed

  • Improve parsing method names in macros. Now the parser is not confused by multiple dashes in the name and, e.g., @cc svd-dc-ccsdt is evaluated correctly.
  • SAD orbital guess for Li and Be has been fixed.
  • molden export functionality has been fixed.
  • thread-safe handling of buffers using ThreadsBuffer.
  • if some of the npy files are not found, the integrals are read from the fcidump file (#250)

Version v0.13.1 - 2024.07.11

Added

  • Store MP2 amplitudes in cc_amplitudes_ files in @cc mp2 calculations.

Fixed

  • Fix maxit=0 case for cc calculations.

Version v0.13.0 - 2024.07.09

Breaking

  • DIIS.perform has been changed to DIIS.perform! in order to allow to read the vectors and residuals as Vector{}.
  • The signature of newmmap function has changed (the type specification is now the last argument and defaults to Float64.
  • The FciDump module has been renamed to FciDumps.
  • The FDump type has been changed to FDump{N} with N=3 (for triangular storage of 2-electron integrals) or 4. The logical variable triang has been removed (there is a function is_triang(::FDump) now). Aliases TFDump = FDump{3} and QFDump = FDump{4} have been introduced.
  • The ECInfo type now accepts only FDump{3}. The FDump{4} objects have to be transformed first (the transformation functions are not implemented yet).
  • The triangular functions have been moved to a separate file utensors.jl, part of the QMTensors module. uppertriangular function has been renamed to uppertriangular_index.
  • The driver functions and macros now return energies in an ordered descriptive dictionary OutDict=ODDict{String,Float64}. Use last_energy function to access the last energy (or last to access the whole entry including the key and the description).

Changed

  • Save the memory using in Hessian matrix calculation in dfmcscf function.
  • dfdump stores the MO integrals internally in mmaped files.
  • The header of the FDump is now stored in a type-stable structure FDumpHeader.

Added

  • Export of molden files (@export_molden). At the moment the orbital energies and occupations are not exported.
  • Add dfmcscf part in documentation
  • CCSDT and DC-CCSDT closed-shell implementations generated with Quantwo.
  • QMTensors.SpinMatrix struct for one-electron matrices (e.g., MO coefficients)
  • An ordered descriptive dictionary for energy outputs (ODDict) has been implemented. Each key-value entry can have a description.
  • DIIS.perform! now accepts a tuple of functions to calculate cusomized dot-products (e.g., involving contravariants etc).

Version v0.12.0 - 2024.05.28

Breaking

  • the mp2fit (rifit) basis sets have been renamed to mpfit.
  • ERI_?e?c routines have been renamed to eri_?e?idx.

Changed

  • use SVD in DIIS.
  • increase number of iterations in 2D-CCSD IAS test.
  • interface to libcint_jll has been implemented. The basis set library is added (in Molpro format), and basis sets are parsed to a BasisSet object. GaussianBasis.jl dependency is removed.

Added

  • Expand README
  • amdmkl() function to speed up MKL on AMD machines.
  • CROP-DIIS option (JCTC 11, 1518 (2015)) which is less sensitive to the DIIS dimension. To activate, set diis option crop=true, the DIIS dimension can be changed using maxcrop (default is 3).
  • An option print_init is added to the @print_input macro (default is false). If set to true, the ElemCo.jl info is printed again (useful if the output is redirected in julia to a file).
  • A simple DMRG routine is added based on ITensors (adapted from ITensorChemistry.jl).
  • A Molpro interface to import matrop matrices (orbitals or overlap).

Fixed

  • Get rid of error message from git if .git is not available (e.g., in the case of the released version).
  • Sort orblist, which fixes issues if user occupations are not provided in a sorted list.
  • Fix amplitudes before Hylleraas energy calculation for FR-CC, which will properly report the energy in a (2,2) (single iteration) calculation.

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.
  • ...