123 lines
4.8 KiB
Plaintext
123 lines
4.8 KiB
Plaintext
-------------------------------------------------------------------
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Sun Jul 6 07:08:38 UTC 2025 - Christoph G <foss@grueninger.de>
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- update to 6.1.2
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* Update libcint version tag to align with the new release of qcint
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- update to 6.1.1
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* Add explicit SSE3 instructions for int2e
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- update to 6.1
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* Add new integral int1e_grids_ipip
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- update to 6.0
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* Add polynomial root finder using the eigenvalue algorithm
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* Fitting Rys roots of SR integrals with Chebyshev polynomials
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* Remove GTG integrals which are erroneous in previous versions
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* Remove coulerf integrals which has been covered by regular int2e functions
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- add cmake-fix-wrong-cint-version-patch.patch to fix wrong library
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version in CMakeLists.txt (gh#sunqm/libcint#117)
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-------------------------------------------------------------------
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Wed Nov 15 21:37:21 UTC 2023 - Dirk Müller <dmueller@suse.com>
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- update to 5.5.0:
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* Fix memory leak issue in int4c1e
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* Add polynomial root finder with eigenvalue algorithm
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* Fitting Rys roots of SR integrals with Chebyshev polynomials
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* New integrals related to LRESC
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* Supports Gaussian model for int1e_grids
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* Add constant PTR_FRAC_CHARGE for QM/MM interface in pyscf
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* Improves rys-roots numerical stability in the near-zero limit
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* Improves rys-roots finder accuracy
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* Improve error handling for SR-ERI integrals
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* Optimize SR-ERI integral screening
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* Fix approx_log bug for non-x86 architecture
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* Fix integer overflow error in cintopt initialization
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* Boundary check when initializing CINTOpt
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* Add 4-center 1-electron intergral int4c1e
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* New integral int3c1e_ip1
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* New integral int1e_r4
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* Missing cart2sph function for l=15
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* Fix cint3c1e_cart integral
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* Fix integer overflow in gto_norm function
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* Update cint.h to make CINTEnvVars closed to the definition in
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qcint
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* Improve the cartesian-spinor transformation
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* Remove the dependency to BLAS library
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* Update the header file cint.h
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* Update the drivers for cint2e, cint3c2e, cint3c1e, cint2c2e
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* Fix uninitialized variables in rys_roots
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* Fix Cartesian-spherical and Cartesian-spinor transformation
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coefficients
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* Fix divide-by-0 bug
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* Improve performance of quadruple precision rys-roots function
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* Improve short-range rys-roots accuracy
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- drop fix_control_reaches_end_of_non-void_function.patch
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(upstream)
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-------------------------------------------------------------------
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Thu Jun 17 16:43:30 UTC 2021 - andy great <andythe_great@pm.me>
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- Update to version 4.4.1.
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* Fix bugs in int1e_grids for attenuated Coulomb operators
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- Updates for version 4.4.0.
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* Fix bugs in c2s transfomration for int1e_grids
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* Fix bugs int1e_grids code generator
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* Refactor cart2sph
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* Refactor int1e drivers
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- Updates for version 4.3.0.
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* Add new integral type int1e_grids
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* Fix cache size type
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- Updates for version 4.1.3.
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* Fix memory address int32 overflow for heavily contracted basis
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- Updates for version 4.1.2 .
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* Fix a bug due to significant digits of float128 in the core Fmt integrals
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- Updates for version 4.1.1.
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* Fix bug in short-range Coulomb core integrals
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- Updates for version 4.1.0.
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* Add new Rys roots and weights algorithm
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* Improve integral accuracy for high angular momentum basis
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* Improve integral accuracy for short-range Coulomb integrals
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* Add supports of 2-e integrals up to l=15
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- Add patch fix_control_reaches_end_of_non-void_function.patch
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Fix error control reaches end of non-void function in int3c2e.c
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Patch fixed upsteam.
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-------------------------------------------------------------------
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Tue Jan 12 21:04:28 UTC 2021 - andy great <andythe_great@pm.me>
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- Update to version 4.0.7.
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* Fix bug in rys_roots when R_dsmit fails to find all roots.
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-------------------------------------------------------------------
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Thu Nov 12 14:28:38 UTC 2020 - andy great <andythe_great@pm.me>
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- Update to version 4.0.6.
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* Fix return value bug in rysroots
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- Update since 3.1.1.
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* Fix prescreening bug in int3c2e
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* Fix cache size bug in int3c1e
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* Fix memory allocation bug in int3c1e
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* Improve macro MALLOC_INSTACK
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* Fix function typedef bug in include/cint_funcs.h
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* Update cmake configs and docs
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* API Change. PTR_LIGHT_SPEED is replaced with PTR_EXPCUTOFF.
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Integral screening parameter can be passed through
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env[PTR_EXPCUTOFF]
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* Add short-range integrals for range-separation
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* Handle linear dependency in Rys polynomial
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* Avoid calling exit function
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-------------------------------------------------------------------
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Fri Sep 4 16:20:17 UTC 2020 - andy great <andythe_great@pm.me>
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- Clean up spec file.
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-------------------------------------------------------------------
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Thu Sep 3 08:13:53 UTC 2020 - andy great <andythe_great@pm.me>
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- Fix devel dependency.
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-------------------------------------------------------------------
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Tue Sep 1 18:09:13 UTC 2020 - andy great <andythe_great@pm.me>
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- Initial package release.
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