libcint
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- Devel package for openSUSE:Factory
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Source Files
Filename | Size | Changed |
---|---|---|
libcint-5.5.0.tar.gz | 0043042391 41 MB | |
libcint.changes | 0000004192 4.09 KB | |
libcint.spec | 0000002827 2.76 KB |
Revision 8 (latest revision is 9)
Dirk Stoecker (dstoecker)
accepted
request 1126735
from
Dirk Mueller (dirkmueller)
(revision 8)
- 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
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