libcint

general GTO integrals for quantum chemistry

APACHE-2.0 License

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libcint - Libcint 4.4.6

Published by sunqm about 3 years ago

  • Fix uninitialized variables in rys_roots
libcint - Libcint 4.4.5

Published by sunqm about 3 years ago

A tag to match qcint version 4.4.5. This version is the same to release v4.4.4

libcint - Libcint 4.4.4

Published by sunqm about 3 years ago

  • Fix Cartesian-spherical and Cartesian-spinor transformation coefficients
libcint - Libcint 4.4.3

Published by sunqm about 3 years ago

  • Fix divide-by-0 bug
  • Improve performance of quadruple precision rys-roots function
libcint - Libcint 4.4.2

Published by sunqm over 3 years ago

  • Improve short-range ERI Rys-roots accuracy
libcint - Libcint 4.4.1

Published by sunqm over 3 years ago

  • Fix bugs in int1e_grids for attenuated Coulomb operators
libcint - Libcint 4.4.0

Published by sunqm over 3 years ago

  • Add new integral type int1e_grids
  • Fix cache size type
  • Fix bugs in c2s transfomration for int1e_grids
  • Fix bugs int1e_grids code generator
  • Refactor cart2sph
  • Refactor int1e drivers
libcint - Libcint 4.3.0

Published by sunqm over 3 years ago

  • Add new integrals int1e_grids for operators 1/r_g (r_g is a list of grids)
  • Fix integer overflow in cache_size for high order derivatives of high angular momentum basis
libcint - Libcint 4.2.0

Published by sunqm over 3 years ago

  • Change for all integral functions the return type from int to size_t
libcint - Libcint 4.1.3

Published by sunqm over 3 years ago

  • Fix memory address int32 overflow for heavily contracted basis (e.g. 4th order derivatives of [6f] basis)
libcint - Libcint 4.1.2

Published by sunqm over 3 years ago

  • Fix a bug due to significant digits of float128 in the core Fmt integrals
libcint - Libcint 4.1.1

Published by sunqm over 3 years ago

Fix bug in Boys function evaluation kernel of short-range Coulomb integrals

libcint - Libcint 4.1.0

Published by sunqm over 3 years ago

  • 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
libcint - Libcint 4.0.7

Published by sunqm almost 4 years ago

  • Fix bug in rys_roots when R_dsmit fails to find all roots
libcint - Libcint 4.0.6

Published by sunqm almost 4 years ago

  • Fix return value bug in rysroots
libcint - Libcint 4.0.5

Published by sunqm almost 4 years ago

  • Fix prescreening bug in int3c2e
libcint - Libcint 4.0.4

Published by sunqm almost 4 years ago

  • Fix cache size bug in int3c1e
libcint - Libcint 4.0.3

Published by sunqm almost 4 years ago

  • Fix memory allocation bug in int3c1e
  • Improve macro MALLOC_INSTACK
libcint - Libcint 4.0.2

Published by sunqm about 4 years ago

  • Fix function typedef bug in include/cint_funcs.h
libcint - Libcint 4.0.1

Published by sunqm about 4 years ago

Update cmake configs and docs