File libcint.changes of Package libcint

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File libcint.changes of Package libcint (Revision 65f2051c3e031ef987d5476a71a8361f)

Currently displaying revision 65f2051c3e031ef987d5476a71a8361f , Show latest

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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.

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