Releases v2.8.0
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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