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Following is a brief summary of changes made in each release of Libint.
- 2018-xx-yy: 2.5.0-beta.3
- 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
- New Fortran bindings to Libint by Patrick Seewald (; requires Fortran 2003 or later.
- 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
- [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
- 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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