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LIBINT REVISION HISTORY
Following is a brief summary of changes made in each release of Libint.
- 2022-06-20: 2.7.2
- PR 251: fixed exponential integrals for large T
- PR 243: fixed Taylor-based Boys engine (HT @bingao)
- 2021-09-19: 2.7.1
- PR #224: fixed tracking of shell-pair data
- PR #223: removed redundant const qualifier (HT @e-kwsm)
- issue #222: fixed compiler tree's install target
- 2021-09-14: 2.7.0
- precision tracking of shell-pair data, respected by Engine::compute2
- fixed excessive lock contention when computing 1-e Coulomb ("nuclear") ints on many threads
- allow access to the Engine dispatch table via compute2_ptrs()
- fixed definitions of def2-tzvpd-c and def2-tzvppd-c bases for Hf
- issue #216: uniform Cartesian convention fixed for 2-body integrals computed with internal permutation
- PR #212, #211: Travis CI -> GH actions
- PR #210: verbose-- (HT @e-kwsm)
- PR #207: make namespaced cmake targets available during build (HT @wavefunction91)
- issue #206: can read G94 files from the "new" Basis Set Exchange
- issue #202: upgraded Catch2 to 2.13.4 to support macos/arm64
- PR #200: Engine supports arbitrary-order 2-body derivatives (HT @adabbott)
- issue #199: fixed libint2::make_point_charges(atoms)
- issue #195: eri test return nonzero if regression detected + looser abs precision tolerance
- PR #193: improved build reproducibility (HT @bmwiedemann)
- issue #188: more robust comparison in fortran/test-eri
- PR #185, #184: fix fortran_example (HT @susilehtola)
- PR #180: min boost version = 1.57 (HT @e-kwsm)
- issues #173, #183: check for existence of macro __has_include before using it
- PR #171: fewer macros (HT @e-kwsm)
- PR #168: typedef struct {} X -> struct X {} (HT @e-kwsm)
- 2020-07-07: 2.7.0-beta.6
- Molden PBC exporter works for 1 and 2 dimensional crystals
- reverted library names changed in 2.7.0-beta.5 to libint2.<suffix>
- PRs #166, #169
- standard library release bumped up to l=10 spherical multipoles
- 2020-04-02: 2.7.0-beta.5
- made usable as a CMake subproject
- the deprecated autotools build harness has been removed from the exported library; CMake is the only way to build exported libs
- reduced compilation noise in generated code
- 2020-03-01: 2.7.0-beta.4
- PR #159: fixed description of cmake option REQUIRE_CXX_API
- resolved issue #164: per-elem BasisSet ctor missing init() (HT @swillow)
- 2020-01-29: 2.7.0-beta.3
- added 2018 CODATA bohr->angstrom conversion, made the default throughout
- Molden exporters use angstroms to avoid extra reliance on its readers' conversion
- resolves issue #158: check for false-positive Eigen search
- Eigen is required by default, unless REQUIRE_CXX_API CMake variable is set to OFF
- 2019-11-26: 2.7.0-beta.2
- resolves issue #143: definition of M_PI in c-api.c may be missing
- resolves issue #144: 'make export' works is building compiler in-source
- PR #149: generate definitions for macros LIBINT2_MAX_AM_defaultN , with N = 1, 2 ...
- resolves issue #150: missing c++11 compile feature inherited by int2 target from int2-obj
- PBCExport can handle monoclinic unit cells
- 2019-08-09: 2.7.0-beta.1
- PR #142: fixed cmake build of fortran interface (HT @pseewald )
- PR #141: can buile shared and static libs in one shot (HT @francesco-bosia )
- added Engine::prescale_by that allows scaling target ints
- 2019-07-23: 2.6.0
- fixed initialization order error in unit test
- unit tests pass valgrind memcheck
- 2019-07-22: 2.6.0-beta.7
- updated docs to point out the ninja/ar issues on macos (see #135)
- added Molpro-sources (aug-)cc-pVXZ-JKFIT basis sets
- resolved #136: Fortran module was not built correctly with out-of-source (cmake) build
- fixed residual precision issues with exponential integrals
- libint2::initialize() now by default turns off diagnostic messages;
do libint2::initialize(true) to keep receiving diagnostics in std::clog (insteadf of std::cout)
- libint2::initialize(std::ostream& os) will write the diagnostics to os
- 2019-07-09: 2.6.0-beta.6
- Ten-no Gm evaluation for m=-1,0 does not use interpolation to guarantee ~1e-14 absolute precision
- resolved issue #134: incomplete std::any functionality in libc++ on pre 10.14 macos
- 2019-06-20: 2.6.0-beta.5
- fixed bundled boost unpacking issues in exported lib CMake build
- rank() and default_braket() are constexpr
- 2019-06-19: 2.6.0-beta.4
- implemented analytic evaluation of (derivative) Slater and Yukawa integrals
- 2019-05-22: 2.6.0-beta.3
- CMake build of exported library works out-of-source
- released standard and mpqc4 libraries assume spherical harmonics for 2- and 3-center integrals
- 2019-05-18: 2.6.0-beta.2
- implemented CMake build of exported library:
- autotools build is deprecated; CMake is primary
- for consistency, renamed imported targets in FindLibint2.cmake introduced in beta.1
- resolved issue #127: incorrect dimensions of 3-center ERI function pointer array used by Fortran interface
- 2019-05-07: 2.6.0-beta.1
- can read PBC-extended XYZ files
- provided (pkg-config based) FindLibint2.cmake module for CMake projects
- removed Engine::set_{oper,braket} deprecated in 2.5.0, use Engine::set instead
- 2019-04-09: 2.5.0
- New Fortran bindings to Libint by Patrick Seewald (https://github.com/pseewald); requires Fortran 2003 or later.
- validation target in exported library works correctly in absence of C++11 API
- cleanup of molden exporter
- Boost.Container's small_vector is only usable if the Boost version >= 1.61
- resolved issues #107, #115: missing #include's
- resolves issues #108: do not use bundled boost if possible
- resolved issue #118: workaround broken Intel C++ 2019 compiler bug
- updated libtool and catch2
- resolved numerous linking issues with -stdlib flags
- Molden exporter supports crystaline orbitals (JMOL extension)
- 2018-08-13: 2.5.0-beta.2
- fixed molden exporter
- 2-body core engine singleton re-initialization is thread-safe
- improved precision of Chebyshev Boys engine and made it the default for 1-e Coulomb ints
- fixed precision handling in reference Boys engine to support arbitrary precision
- resolved issue #105: libint2.h is again usable from C, added unit test
- shell uses Boost.Container's small_vector is available
- 2018-07-11: 2.5.0-beta.1
- resolved issue 90
- resolved issue 91: fixed formatting errors in def2-sv(p)-c, def2-tzvp-c, and def2-tzvpp-c basis set definitions
- resolved issue 95
- minor fixes for C++17 (includes PR 96 HT https://github.com/mfherbst)
- [generated lib only] ensure system boost/preprocessor.hpp is 1.57 or more recent;
reverts to bundled boost is system boost is too old
- resolved issue 97: checks variadic macro support in boost.preprocessor for the libint compiler
- C++ API produces correct 2- and 3-center 2-e derivatives
- added minimal non-HF validation tests for C++ API (only 2-body Coulomb)
- removed the following deprecated features:
- libint2::init
- libint2::cleanup
- deprecated the following features:
- Engine::set_oper (use Engine::set)
- Engine::set_braket (use Engine::set)
- minor C++ API improvements
- 2017-11-21: 2.4.2
- fixed vector.h for use on non-x86 platforms
- 2017-11-06: 2.4.1
- plugged leaky Engine::set_{param,oper,braket}
- fixed uninitialized value use by libint2::molden::Export
- eri test will only validate integrals over Cartesian Gaussians if Obara-Saika-Ahlrichs are used
- 2017-10-25: 2.4.0
- changed default to use user-provided boost over bundled boost + minor fixes
- 2017-10-11: 2.4.0-beta.4
- added support for precomputed pair data use in 2-body C++ API
- fixed the derivative VRRs for the electrostatic potential ints that were used since 2.4.0-beta.3
- fixed Cygwin compilation issues (#85)
- fixed generic derivative code (#86)
- 2017-08-03: 2.4.0-beta.3
- added support for spherical multipole integrals
- electrostatic potential ints use HRR
- configure scripts use AS_HELP_STRING
- 2017-05-18: 2.4.0-beta.2
- cgshell_ordering.h is no longer preprocessed by configure, and has shgshell_ordering.h counterpart
- added molden exporter
- 2017-05-18: 2.4.0-beta.1
- added support for configurable solid harmonic order (standard and GaussianXX only)
- real_t -> scalar_type and realvec_t -> value_type
- 2017-05-02: 2.3.0
- bumped the compiler source license to GPLv3, generated code is LGPLv3.
- replaced non-standard-conforming libint2::any with a homegrown C++17-conforming any;
std::any is used if available.
- 2017-03-29: 2.3.0-beta.6
- minor bug fixes introduced in beta.5
- 2017-03-28: 2.3.0-beta.5
- now use bundled boost preprocessor only
- added erf- and erfc-attenuated Coulomb 1-body ints
- improved const-correctness of C++11 API
- 2017-03-06: 2.3.0-beta.4
- fixed include path handling of in-place vs. installed generated headers (HT https://github.com/mfherbst)
- fixed 2-norm Schwarz computation in hf++
- 2017-01-12: 2.3.0-beta.3
- boys.h requires C++11; Chebyshev7 is the default Boys engine, Chebyshev3 is gone.
- 2016-12-15: 2.3.0-beta.2
- fixed a bug in r12 core integrals code
- added erf- and erfc-attenuated Coulomb integrals
- sanitize Eigen includes
- 2016-11-23: 2.3.0-beta.1
- read_dotxyz accepts bohr-to-angstrom conversion factor, the default is (still) 2010 CODATA
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