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Release PySCF v2.8.0 release · pyscf/pyscf · GitHub
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PySCF v2.8.0 release
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- Added
- The ccpy extension (https://github.com/piecuch-group/ccpy) which enables various Coupled cluster methods
- COSMO-RS functionality
- DFMP2 and RPA for UHF reference
- Add functions to read and write Cell geometry, allowing Direct or Cartesian in VASP input
- Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods
- libqcschema module to load qcschema json
- Improved
- Integral screening for Gaunt and Breit term
- Performance and multi-threading efficiency of DFMP2 and RPA, gaining 4x - 8x speedups
- Stability analysis for extended system, matching with molecular version
- Update to Libxc 7.0
- Adjust TDDFT amplitudes to follow the CIS convention
- Accelerate DFT density and XC potential, especially for MGGA.
- Automatically apply SCF initial guess from existing wavefunction.
- Improve the first order derivatives of density fitting J/K matrices for non-hermitian density matrices.
- Improve TDDFT diagonalization numerical stability.
- Remove redundant integral computation for SR-only (such as HSE) and LR-only (such as wb97) RSH functionals
- Fixes
- ASE interfaces regarding to the API changes in ASE v3.11.0
- Missing conj() for t2 amps in GCCSD and UCCSD routines
- UCCSD damping
- Fix biased implementation for the becke radi method.
- Fix DFT define_xc_ interface and examples.
- Fix SR-ERI integral screening estimator.
- Fix CCSD two-particle density matrix for complex orbitals.
- Take cell.rcut into account when generating becke grids for low-dimensional systems.
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