CHANGELOG

PySCF-Forge 1.0.3 (2024-01-20)
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* New features
  - MC23 functional for MCPDFT
  - Staggered exact exchange for KRHF


PySCF-Forge 1.0.2 (2024-12-04)
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* New features
  - Parity Violating contributions to energy
  - Particle-particle random phase approximation (ppRPA)
  - New libxc interface that allows the modification to XC functional parameters
  - Multi-configuration density-coherence functional methods
* Improvments
  - The ECP section in the TREXIO interface.
  - The treatments of contracted basis functions in the TREXIO interface.
  - TREXIO converter for PBC systems at Gamma point.
  - Users can register determinant into trexio format.


PySCF-Forge 1.0.1 (2024-10-31)
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* New features
  - PySCF-TrexIO interface


PySCF-Forge 1.0.0 (2024-05-31)
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* PyPI wheels with initial features
  - CMS-PDFT (Compressed Multiconfiguration Pair-Density Functional Theory) energy and analytical nuclear gradients
  - L-PDFT (Linearized PDFT) energy and analytical nuclear gradients
  - MC-PDFT energy and analytical nuclear gradients
  - XMS-PDFT energy
  - Non-adiabatic couplings between states using CMS-PDFT method
  - MC-DCFT (Multiconfiguration Density-Coherence Functional Theory) method
  - MC-PDFT and CMS-PDFT dipole moment
  - CMS-PDFT transition dipole moment
  - MC-PDFT energy decomposition analysis
  - LRDF (Long-Range Density Fitting) for energy and analytical nuclear gradients and Hessian 
  - Spin-flip TDA using multi-collinear functionals
  - M3SOSCF (Markovian Multiagent Monte-Carlo second order SCF) method