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Release notes

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.
  • ...