File libcint.changes of Package libcint
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Wed Nov 15 21:37:21 UTC 2023 - Dirk Müller <dmueller@suse.com>
- update to 5.5.0:
* Fix memory leak issue in int4c1e
* Add polynomial root finder with eigenvalue algorithm
* Fitting Rys roots of SR integrals with Chebyshev polynomials
* New integrals related to LRESC
* Supports Gaussian model for int1e_grids
* Add constant PTR_FRAC_CHARGE for QM/MM interface in pyscf
* Improves rys-roots numerical stability in the near-zero limit
* Improves rys-roots finder accuracy
* Improve error handling for SR-ERI integrals
* Optimize SR-ERI integral screening
* Fix approx_log bug for non-x86 architecture
* Fix integer overflow error in cintopt initialization
* Boundary check when initializing CINTOpt
* Add 4-center 1-electron intergral int4c1e
* New integral int3c1e_ip1
* New integral int1e_r4
* Missing cart2sph function for l=15
* Fix cint3c1e_cart integral
* Fix integer overflow in gto_norm function
* Update cint.h to make CINTEnvVars closed to the definition in
qcint
* Improve the cartesian-spinor transformation
* Remove the dependency to BLAS library
* Update the header file cint.h
* Update the drivers for cint2e, cint3c2e, cint3c1e, cint2c2e
* Fix uninitialized variables in rys_roots
* Fix Cartesian-spherical and Cartesian-spinor transformation
coefficients
* Fix divide-by-0 bug
* Improve performance of quadruple precision rys-roots function
* Improve short-range rys-roots accuracy
- drop fix_control_reaches_end_of_non-void_function.patch
(upstream)
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Thu Jun 17 16:43:30 UTC 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.
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Tue Jan 12 21:04:28 UTC 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.
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Thu Nov 12 14:28:38 UTC 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
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Fri Sep 4 16:20:17 UTC 2020 - andy great <andythe_great@pm.me>
- Clean up spec file.
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Thu Sep 3 08:13:53 UTC 2020 - andy great <andythe_great@pm.me>
- Fix devel dependency.
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Tue Sep 1 18:09:13 UTC 2020 - andy great <andythe_great@pm.me>
- Initial package release.
