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File libcint.changes of Package libcint
------------------------------------------------------------------- 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) ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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 ------------------------------------------------------------------- Fri Sep 4 16:20:17 UTC 2020 - andy great <andythe_great@pm.me> - Clean up spec file. ------------------------------------------------------------------- Thu Sep 3 08:13:53 UTC 2020 - andy great <andythe_great@pm.me> - Fix devel dependency. ------------------------------------------------------------------- Tue Sep 1 18:09:13 UTC 2020 - andy great <andythe_great@pm.me> - Initial package release.
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