Change Log

Change Log#

Jul-21-2025: Version 1.5.4#

  • Improve eigensolver for large projector.

  • Check symmetric property of projector and make it symmetric unless the symmetry is largely broken.

Jul-15-2025: Version 1.5.3#

  • More optimization for basis set computations.

Jul-14-2025: Version 1.5.2#

  • Improve memory efficiency and calculation performance for basis set computations using block matrix tree.

Jul-10-2025: Version 1.5.1#

  • Improve memory efficiency and calculation performance for basis set computations. The current implementation shows particular effectiveness with use_mkl=True (requires sparse-dot-mkl) for large systems.

Jul-3-2025: Version 1.5.0#

  • Improve memory efficiency in computing basis sets

Jun-26-2025: Version 1.4.1#

  • Small fix for specific case

May-31-2025: Version 1.4.0#

  • Maintenance release after refactoring

Feb-25-2025: Version 1.3.4#

  • Maintenance release after refactoring

Feb-11-2025: Version 1.3.3#

  • Fix minor translational invariance issues in O2, O3, and O4

Feb-10-2025: Version 1.3.2#

  • Use numerically stable version of O3 translational invariance

Feb-5-2025: Version 1.3.1#

  • Enabled cutoff parameter for fc2.

Feb-4-2025: Version 1.3.0#

  • Add Symfc.estimate_basis_set().

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