Revisions of libcint
buildservice-autocommit
accepted
request 1126973
from
Dirk Stoecker (dstoecker)
(revision 9)
baserev update by copy to link target
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
Atri Bhattacharya (badshah400)
accepted
request 901591
from
andy great (andythe_great)
(revision 7)
- 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.
buildservice-autocommit
accepted
request 862750
from
Atri Bhattacharya (badshah400)
(revision 6)
baserev update by copy to link target
Atri Bhattacharya (badshah400)
accepted
request 862715
from
andy great (andythe_great)
(revision 5)
Update to version 4.0.7.
buildservice-autocommit
accepted
request 851089
from
Dirk Stoecker (dstoecker)
(revision 4)
baserev update by copy to link target
Dirk Stoecker (dstoecker)
accepted
request 850734
from
andy great (andythe_great)
(revision 3)
Update to version 4.0.6
Dominique Leuenberger (dimstar_suse)
accepted
request 833008
from
andy great (andythe_great)
(revision 2)
initialized devel package after accepting 833008
Atri Bhattacharya (badshah400)
accepted
request 832366
from
andy great (andythe_great)
(revision 1)
Clean up spec file. xcfun was also done the same.
Displaying all 9 revisions