chore(deps): bump pyscf from 2.11.0 to 2.12.1 in /quasix

[dependabot]

Bumps pyscf from 2.11.0 to 2.12.1.

Release notes

Sourced from pyscf's releases.

PySCF v2.12.1 release

• Fixes
  • NumPy 2.4.0 compatibility issue caused by mixing of scalar and 1D array
• Improvements
  • Optimization function for improved convergence and stability in smearing.

PySCF v2.12.0 release

• New Features
  • Velocity gauge integrals and oscillator strengths for TDSCF using GTH basis sets
  • High Performance CCSDT and CCSDTQ Implementation (T1-dressed formalism)
  • GHF stability_slow
  • Density fitting implementation for the NEVPT2
• Improved
  • Adjust UHF and ROHF analyze() to be compatible with msym
  • Evaluate pseudo potential nonlocal term gradient on real space, the same as corresponding Fock evaluation
  • Improve GPU4PySCF interface
  • In pseudopotential nonlocal term gradient, if large imaginary is found, print warning instead of raise error
  • Improve PBC DFT instantiation
  • support complex vector for fci.direct_spin1 solver
  • Reduced memory usage for pbc RSGDF
  • Configurable einsum backend, supporting pytblis, tlibs-einsum and tensordot
• Fixes
  • KRHF gradients when exxdiv='ewald'
  • segfault for qcint backend
  • fix a bug in x2c, where imag part has been deprecated.
• New Features and Improvements in the Molecular ADC Module
  • Expanded 1-RDM Functionality:
    • Introduced 1-RDM calculation functions for CVS-IP-RADC, CVS-IP-UADC, EE-RADC, and EA-UADC methods.
    • Enhanced reference 1-RDM calculation function in UADC.
    • Updated 1-RDM functions in IP-UADC and EE-UADC to include contributions up to ADC(3).
  • Expanded oscillator strengths Functionality:
    • Enabled oscillator strengths calculation for EE-RADC.
    • Introduced get_properties function for EE-RADC.
    • Updated get_trans_moments function EE-UADC to include contributions from 3rd order singlet excited amplitudes
  • Advanced Orbital Control:
    • Implemented frozen orbital functionality across all ADC cases, offering greater computational efficiency and control.
  • Improved Initial Guess Strategies for ADC:
    • Added CIS initial guess options for EE-UADC and EE-RADC.
    • Introduced user-defined initial guess capabilities for all ADC methods, providing increased flexibility.
  • Enhanced Analysis and Output:
    • Integrated analyze_eigenvector function into EE-UADC, EE-RADC, CVS-IP-RADC, and CVS-IP-UADC for detailed analysis.
    • Added analyze_spec_factor for EE-RADC.
    • Updated analyze function for CVS-IP-RADC, CVS-IP-UADC, EE-RADC, and EA-UADC methods.
    • Improved logging in kernel and kernel_gs functions (UADC and RADC) to report the number of frozen and active orbitals.
  • Bug Fixes
    • Resolved a bug in 1-RDM functions that occurred when approx_trans_moments was set to True.
    • Fixed merge conflicts.
  • General Improvements
    • Replaced long floating-point numbers with fractional representations for improved precision and readability.

Changelog

Sourced from pyscf's changelog.

PySCF 2.12.1 (2026-01-27)

• Fixes
  • NumPy 2.4.0 compatibility issue caused by mixing of scalar and 1D array
• Improvements
  • Optimization function for improved convergence and stability in smearing.

PySCF 2.12.0 (2026-01-20)

• Added
  • Velocity gauge integrals and oscillator strengths for TDSCF using GTH basis sets
  • High Performance CCSDT and CCSDTQ Implementation (T1-dressed formalism)
  • GHF stability_slow
  • Density fitting implementation for the NEVPT2
• Improved
  • Adjust UHF and ROHF analyze() to be compatible with msym
  • Evaluate pseudo potential nonlocal term gradient on real space, the same as corresponding Fock evaluation
  • Improve GPU4PySCF interface
  • In pseudopotential nonlocal term gradient, if large imaginary is found, print warning instead of raise error
  • Improve PBC DFT instantiation
  • support complex vector for fci.direct_spin1 solver
  • Reduced memory usage for pbc RSGDF
  • Configurable einsum backend, supporting pytblis, tlibs-einsum and tensordot
• Fixes
  • KRHF gradients when exxdiv='ewald'
  • segfault for qcint backend
  • fix a bug in x2c, where imag part has been deprecated.
• New Features and Improvements in the Molecular ADC Module
  • Expanded 1-RDM Functionality:
    • Introduced 1-RDM calculation functions for CVS-IP-RADC, CVS-IP-UADC, EE-RADC, and EA-UADC methods.
    • Enhanced reference 1-RDM calculation function in UADC.
    • Updated 1-RDM functions in IP-UADC and EE-UADC to include contributions up to ADC(3).
  • Expanded oscillator strengths Functionality:
    • Enabled oscillator strengths calculation for EE-RADC.
    • Introduced get_properties function for EE-RADC.
    • Updated get_trans_moments function EE-UADC to include contributions from 3rd order singlet excited amplitudes
  • Advanced Orbital Control:
    • Implemented frozen orbital functionality across all ADC cases, offering greater computational efficiency and control.
  • Improved Initial Guess Strategies for ADC:
    • Added CIS initial guess options for EE-UADC and EE-RADC.
    • Introduced user-defined initial guess capabilities for all ADC methods, providing increased flexibility.
  • Enhanced Analysis and Output:
    • Integrated analyze_eigenvector function into EE-UADC, EE-RADC, CVS-IP-RADC, and CVS-IP-UADC for detailed analysis.
    • Added analyze_spec_factor for EE-RADC.
    • Updated analyze function for CVS-IP-RADC, CVS-IP-UADC, EE-RADC, and EA-UADC methods.
    • Improved logging in kernel and kernel_gs functions (UADC and RADC) to report the number of frozen and active orbitals.
  • Bug Fixes
    • Resolved a bug in 1-RDM functions that occurred when approx_trans_moments was set to True.
    • Fixed merge conflicts.
  • General Improvements

... (truncated)

Commits

• 9b6d9c5 Release 2.12.1 (#3106)
• c2b0169 smearing_optimize: make sure mu is a scalar (numpy 2.4) (#3105)
• 477a96a Release 2.12.0 (#3087)
• ae030cb Pytblis interface (#3068)
• 1f6e05b scipy sph_harm_y employs normal convention (https://github.com/scipy/scipy/is...
• 93de3ae Interface to GPU4PySCF (#3086)
• e0e0b3d Clean up attributes for SMD class (#3074)
• 4e77c7e Handle eisnum_path compatibility issue
• ab6091b ensure sph_harm compatibility across scipy versions (#3089)
• 88754a2 Fix bug in set_geom when unit="Ang" is specified (#3081)
• Additional commits viewable in compare view

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