dependabot: bump pyscf from 2.2.1 to 2.3.0

[dependabot[bot]]

Bumps pyscf from 2.2.1 to 2.3.0.

Release notes

Sourced from pyscf's releases.

PySCF v2.3.0 release

• Added
  • Gaussian MM charges
  • Stepsize scheduler for UCASSCF
  • APC active space selection
  • f-in-core ECPs and core configurations
  • TDDFT gradients for triplet states
  • Support complex-valued h1e in fci_slow.absorb_h1e
• Improved
  • Update B3LYP functional to make it behave the same to Gaussian
  • Disable CLI parser by default
  • Accuracy and performance of RSDF, GDF and RSJK methods
  • get_lattice_Ls, and energy cutoff estimation
  • Performance of PBC-AFTDF get_k method
  • BCCD with semi-canonicalized orbitals
  • Smearing in the molecular ROHF method
  • Refactors FCI cylindrical symmetry implementation and improves its stability and performance
  • Update interface of geomeTRIC library to support initial hessian
  • NLC parser and NLC integral code
• Fixes
  • Update ddCOSMO functional to make it behave the same to Gaussian
  • Deprecated keywords when calling scipy.linalg.solve
  • The numerical issue in df hessian when the overlap matrix is ill-conditioned
  • PBC-DFT eval_rho2 method
  • xc parser for hybrid LDA functional
  • SACASSCF grad fcasscf right track nelecas
  • density fitting for GHF objects
  • Fix bug in MP2 gradients scanner

Changelog

Sourced from pyscf's changelog.

PySCF 2.3.0 (2023-07-04)

• Added
  • Gaussian MM charges
  • Stepsize scheduler for UCASSCF
  • APC active space selection
  • f-in-core ECPs and core configurations
  • TDDFT gradients for triplet states
  • Support complex-valued h1e in fci_slow.absorb_h1e
• Improved
  • Update B3LYP functional to make it behave the same to ORCA
  • Disable CLI parser by default
  • Accuracy and performance of RSDF, GDF and RSJK methods
  • get_lattice_Ls, and energy cutoff estimation
  • Performance of PBC-AFTDF get_k method
  • BCCD with semi-canonicalized orbitals
  • Smearing in the molecular ROHF method
  • Refactors FCI cylindrical symmetry implementation and improves its stability and performance
  • Update interface of geomeTRIC library to support initial hessian
  • NLC parser and NLC integral code
• Fixes
  • Update ddCOSMO functional to make it behave the same to Gaussian
  • Deprecated keywords when calling scipy.linalg.solve
  • The numerical issue in df hessian when the overlap matrix is ill-conditioned
  • PBC-DFT eval_rho2 method
  • xc parser for hybrid LDA functional
  • SACASSCF grad fcasscf right track nelecas
  • density fitting for GHF objects
  • Fix bug in MP2 gradients scanner

Commits

• fc9995c Release 2.3 (#1786)
• 7a9a415 Fix B3LYP functional. (#1481)
• 06fd775 Allow Gaussian MM charges (#1677)
• db4c665 Reset CASSCF stepsize scheduler in kernel (#1763)
• 73cf949 Bug fix for PBC DF (#1770)
• 55f2374 update fci_slow.contract_2e to accept cached link index (#1780)
• 35d3799 Implementation of APC active space selection (#1734)
• 10ccd82 Optimize RSDF, RSJK methods and cleanups (#1622)
• 0b32e31 Parsing of command line arguments disabled by default (#1673)
• 9127d5b Remove deprecated keyword from scipy.linalg.solve (#1771)
• Additional commits viewable in compare view

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