Releases: pyscf/pyscf
Releases · pyscf/pyscf
PySCF v2.9.0 release
- Added
- Analytical PCM Hessian
- Density fitting UCCSD
- A general driver for finite difference gradients and hessian
- Improved
- Assign default auxiliary basis for def2-mtzvp and def2-mtzvpp
- Better initial guess for smearing
- libxc interface for passing omega in composite functionals
- The tolerance in geometry when identifying point group symmetry
- Adjust PBC GDF eigenvalue decomposition accuracy
- Special treatment in PBC GDF for dimension=0 systems
- The density matrices computation performance of fci_dhf_slow
- Fixes
- Dimension bug in spinor X2C code
- C-PCM and SS(V)PE gradients
- Complex density matrices for DFHF
- Fixes COSMO-RS functionality
- DF auxiliary basis assignment for ghost atoms
- Lattice sum range issue for low-dimensional systems
- The precision when dumping molecular geometry in fromfile/fromstring function
- kpts_band in the rsdf method.
PySCF v2.8.0 release
- 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.
PySCF v2.7.0 release
- Added
- Superposition of Atomic Potentials (SAP) initial guess for SCF methods.
- Supports pickle serialization for all methods.
- ADC 1-particle density matrix and dipole moment.
- Spin-separated 3-RDMs.
- Traceless quadrupole moment for SCF methods.
- Supports for fractional coordinates in Cell.
- Population analysis for KSCF.
- A, B matrices for k-point TDRKS.
- AutoAux scheme for generating auxiliary basis sets.
- Improved
- Automatic cleanup for HDF5 temporary files.
- Saves CI coefficients for SA-CASSCF to chkfile.
- UHF/UKS initial guess with better spin-symmetry breaking code.
- New attribute .cycles in SCF methods and CC methods to save iteration counts.
- FFT performance.
- CPHF convergence in nuclear hessian.
- Eigenvalue solver for linear response theory.
- Enhance TDDFT code with symmetry adaptation in diagonalization.
- More efficient PBC-CDERI loading.
- Fixes
- The missing atomic radius parameters for the Treutler-Ahlrichs scheme in DFT grids
- Symmetry adapted GHF with complex orbitals.
- Complex-valued FCI matvec operation.
- Bug in Smearing-RHF for odd number of electrons and disable Smearing-ROHF.
- MP2 FNO bug when pct_occ=1 .
- DHF dipole moment.
- Bug in PBC ECP integral.
- Bug in parser for spin-orbit ECPs.
- Wrong transition dipoles of triplet TDDFT states.
- GHF-X2C dipole moment.
- FCI symmetry validation code for cylindrical symmetry.
- Missing complex conjugation for complex orbitals in SymAdaptedGHF.
- Custom UHF objects using the Hamiltonian in FCIDUMP.
PySCF v2.6.2 release
- Fixes
- Compatibility issues for NumPy 2.0 release.
PySCF v2.6.1 release
- Improved
- Allow for custom options for opening h5py file.
- Linear dependency threshold for density fitting auxiliary basis.
- Fixes
- Compatibility issues due for NumPy 2.0 release.
PySCF v2.6.0 release
- Added
- SMD and PCM solvent model
- Nuclear Hessian for SMD and PCM solvent models
- Improved
- DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as
WB97M-D3BJ, WB97M-D4 to the xc attribute. - Optimized density fitting performance.
- Memory usage for RPA.
- FCI coefficients transformation for more than 64 orbitals.
- Multi-grid DFT performance greatly optimized.
- DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as
- Fixes
- CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
- "atom" initial guess for ECP with super-heavy atoms.
- Complex conjugation issues in single k-point JK-build in PBC DF.
- CCSD(T) for complex orbitals.
- Dipole moment in SFX2C.
- High-order XC derivatives.
- Integer overflow in FCI large address.
- Multi-collinear XC higher order derivatives.
- Smearing with predefined chemical potential.
- Fix frozen attribute for MP2 density matrices.
PySCF v2.5.0 release
- Added
- SA-CASSCF Nonadiabatic Coupling Vectors
- The to_gpu function to convert pyscf objects to gpu4pyscf objects.
- 4th, and 5th order XC derivatives.
- Improved
- DIIS with damping for gapless systems.
- CPHF solver with level shift for gapless systems.
- The memory footprint for rsdf_builder and rsjk_builder.
- Use UHF natural orbital for RHF chkfile initial guess.
- Pipek Mezey + Stability check using Jacobi sweep.
- The conversion between FCI strings and addresses for more than 64 orbitals.
- The interface to the dftd3 and dftd4 dispersion correction modules.
- Switch off the sparsity treatment in DFT numerical integration for small system.
- Lattice-sum cutoff for non-orthogonal cell.
- Allow turning off AO symmetry for PBC DFT.
- Fixes
- cp2k basis parsers
- k2gamma for dft classes.
- Mole.magmom attribute serialization error.
- post-hf Gradients with Cartesian GTOs.
- Basis order problem in molden.load .
- PBC DFT Becke grids rounding error.
- PBC rsdf for un-sorted basis.
- The get_bands function with k-point symmetry.
PySCF v2.4.0 release
- Added
- Mulliken population analysis for KGHF.
- Interface to libmsym (https://github.com/mcodev31/libmsym) for handeling non-abelian symmetry.
- A variant of the Hückel initial SCF guess.
- PBC TDDFT with non-zero particle-hole momentum transfer for GDF/RSDF (same as the kshift used in pbc eom-ee-ccsd).
- PBC TDDFT with twisted boundary conditions (both single k-point and k-point mesh).
- NVT Molecular Dynamics.
- Gaussian charge model for int1e_grids.
- GHF with fractional occupancy.
- FCIDUMP for MCSCF orbitals.
- DF-CCSD and frozen core for FNO-CCSD.
- multi-collinear functional for PBC DFT.
- non-local functional (VV10) for PBC DFT.
- "undo" method for dynamic classes. This method can revert the action for conversion methods such as "density_fit()", "x2c()", "newton()", "as_scanner()", etc..
- Merged basis parser for molecular GTO basis and GTH basis. GTH basis can be assigned to Mole object directly.
- Merged ECP and PP parser. PP can be assigned to Mole object directly.
- C-PCM, IEF-PCM, COSMO, and SS(V)PE solvent models and their Gradients.
- Improved
- Performance of the gradients of nuclear repulsion energy.
- JK builder for short-range ERIs.
- The layout of the Mole class and Cell class. Remove the inheritance between Cell and Mole.
- The layout of various SCF classes and the conversion methods (to_ks, to_hf, to_uhf, to_ghf, etc.) between different SCF objects.
- The layout of various MCSCF classes.
- New style to generate dynamic class for DF methods, X2C, QMMM, SOSCF, Solvent model, StateAverageMCSCF, Scanner methods, etc.
- SCF smearing method.
- Make Mole and Cell object picklable.
- Fixes
- supercell symmetry.
- NAO orbital localization.
- Finite-size correction for PBC TDDFT (1/Nk convergence to TDL and agreement with molecular code).
- Bugs in FCI for num. orbitals >= 64.
- PBC empty cell error.
- The edge case CAS(2,2) for Selected CI.
- Dimension issue in PBC-GDF cderi tensor.
- Assume 46 and 78 core configurations to be f-in-valence.
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
PySCF v2.2.1 release
- Added
- Density fitting gradients and hessian for RSH functionals
- SCS-MP2 and SCS-KMP2
- Configurations of f-in-core ECPs
- ao2mo integral transformation for GHF orbitals with scalar ERIs
- Interface to access basis Set Exchange DB
- DF-UCISD
- Moment resolved GF-CCSD
- MOM (maximum overlap method) for GHF and DHF
- Improved
- PBC GDF K-build performance
- Read cubegen for crystalline systems
- Fixes
- Outdated examples
- Update to libcint 5.3.0 to filter warning messages produced by 5.2.0
- PBC density fitting CDERIArray object backward compatibility
- DIIS numerical instability
- C2v molecule orientation when symmetry is enabled
- The missed HF exchange in RSH functional wB97
- Gauge origin of Boys localization
- Check the root numbers during Davidson diagonalization iterations
- Removed hard-coded environment variable MKL_NUM_THREADS=1
- Conflicts in GDF cderi tensor for RSH functionals