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| Name: libcint4 | Distribution: SUSE Linux Enterprise 15 SP5 |
| Version: 4.4.1 | Vendor: openSUSE |
| Release: bp155.1.9 | Build date: Mon May 22 13:22:22 2023 |
| Group: Unspecified | Build host: obs-arm-11 |
| Size: 30582096 | Source RPM: libcint-4.4.1-bp155.1.9.src.rpm |
| Packager: https://bugs.opensuse.org | |
| Url: https://github.com/sunqm/libcint | |
| Summary: General Gaussian-type orbitals integrals for quantum chemistry | |
libcint is an open source library for analytical Gaussian integrals. It provides C/Fortran API to evaluate one-electron / two-electron integrals for Cartesian / real-spherical / spinor Gaussian type functions.
BSD-2-Clause
* Thu Jun 17 2021 andy great <andythe_great@pm.me>
- Update to version 4.4.1.
* Fix bugs in int1e_grids for attenuated Coulomb operators
- Updates for version 4.4.0.
* Fix bugs in c2s transfomration for int1e_grids
* Fix bugs int1e_grids code generator
* Refactor cart2sph
* Refactor int1e drivers
- Updates for version 4.3.0.
* Add new integral type int1e_grids
* Fix cache size type
- Updates for version 4.1.3.
* Fix memory address int32 overflow for heavily contracted basis
- Updates for version 4.1.2 .
* Fix a bug due to significant digits of float128 in the core Fmt integrals
- Updates for version 4.1.1.
* Fix bug in short-range Coulomb core integrals
- Updates for version 4.1.0.
* Add new Rys roots and weights algorithm
* Improve integral accuracy for high angular momentum basis
* Improve integral accuracy for short-range Coulomb integrals
* Add supports of 2-e integrals up to l=15
- Add patch fix_control_reaches_end_of_non-void_function.patch
Fix error control reaches end of non-void function in int3c2e.c
Patch fixed upsteam.
* Tue Jan 12 2021 andy great <andythe_great@pm.me>
- Update to version 4.0.7.
* Fix bug in rys_roots when R_dsmit fails to find all roots.
* Thu Nov 12 2020 andy great <andythe_great@pm.me>
- Update to version 4.0.6.
* Fix return value bug in rysroots
- Update since 3.1.1.
* Fix prescreening bug in int3c2e
* Fix cache size bug in int3c1e
* Fix memory allocation bug in int3c1e
* Improve macro MALLOC_INSTACK
* Fix function typedef bug in include/cint_funcs.h
* Update cmake configs and docs
* API Change. PTR_LIGHT_SPEED is replaced with PTR_EXPCUTOFF.
Integral screening parameter can be passed through
env[PTR_EXPCUTOFF]
* Add short-range integrals for range-separation
* Handle linear dependency in Rys polynomial
* Avoid calling exit function
* Fri Sep 04 2020 andy great <andythe_great@pm.me>
- Clean up spec file.
* Thu Sep 03 2020 andy great <andythe_great@pm.me>
- Fix devel dependency.
* Tue Sep 01 2020 andy great <andythe_great@pm.me>
- Initial package release.
/usr/lib64/libcint.so.4 /usr/lib64/libcint.so.4.4.1
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Fabrice Bellet, Tue Apr 9 20:15:22 2024